Publications Prof. Dr. Stefan Grimme

2025¹ 2024² 2023³ 2022⁴ 2021⁵ 2020⁶ 2019⁷ 2018⁸ 2017⁹ 2016¹⁰ 2015¹¹ 2014¹² 2013¹³ 2012¹⁴ 2011¹⁵ 2010¹⁶

2025

709.	V. Bedi, A. N. L. Ocampochua, Z.-W. Qu, S. Grimme, and D. W. Stephan, Reactions of R₃PNNPR₃ Species with Boranes: Classical Adducts, FLPs, and Radical Cations, Angew. Chem. Int. Ed., (2025), e202503331. DOI: 10.1002/anie.202503331¹⁷
708.	J. Gorges and S. Grimme, QCxMS2 - a program for the calculation of electron ionization mass spectra via automated reaction network discovery, Phys. Chem. Chem. Phys., (2025), 27, 6899–6911. DOI: 10.1039/d5cp00316d¹⁸
707.	L. Miao, J. Yeung, A. Yeganeh-Salman, Z.-W. Qu, S. Grimme, D. W. Stephan, Photolytic and Thermal Reactions of [C₆H₄(PPh₂)₂(μ-N₂)] and Its Lewis Acid Adducts: N–N Bond Cleavage and Liberation of N₂, J. Am. Chem. Soc., (2025), 147, 4720–4725Org. , 23, 2180–2189. DOI: 10.1021/jacs.4c16123¹⁹
706.	V. A. Mamedov, V. R. Galimullina, Z.-W. Qu, H. Zhu, V. V. Syakaev, D. V. Nikolaeva, I. K. Rizvanov, A. T. Gubaidullin, O. G. Sinyashina, and S. Grimme, ANRORC type rearrangement/intermolecular cyclocondensation cascade of 5,6-dicyano-3-(2-oxo-2-ethyl)pyrazin-2(1H)-ones with hydrazine hydrate for the synthesis of 2-(pyrazol-3-yl)imidazo[4,5-d]pyridazines, Org. Biomol. Chem., (2025), 23, 2180–2189. DOI: 10.1039/d4ob01911c²⁰
705.	L. Kunze, A. Hansen, S. Grimme, J.-M. Mewes, The Best of Both Worlds: ΔDFT Describes Multiresonance TADF Emitters with Wave-Function Accuracy at Density-Functional Cost, J. Phys. Chem. Lett., (2025), 16, 1114–1125. DOI: 10.1021/acs.jpclett.4c03192²¹

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2024

704.	C. Plett, S. Grimme, A. Hansen, Toward Reliable Conformational Energies of Amino Acids and Dipeptides─The DipCONFS Benchmark and DipCONL Datasets, J. Chem. Theory Comput., (2024), 20, 8329–8339. DOI: 10.1021/acs.jctc.4c00801²²
703.	T. Froitzheim, L. Kunze, S. Grimme, J. M. Herbert, J.-M. Mewes, Benchmarking Charge-Transfer Excited States in TADF Emitters: ΔDFT Outperforms TD-DFT for Emission Energies, J. Phys. Chem. A, (2024), 128, 6324–6335. DOI: 10.1021/acs.jpca.4c03273²³
702.	C. Hölzer, R. Oerder, S. Grimme, and J. Hamaekers, ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training, J. Chem. Inf. Model., (2024), 64, 8909–8925. DOI: 10.1021/acs.jcim.4c01524²⁴
701.	H. Zuo, Z.-W. Qu, S. Kemper, H. F. T. Klare, S. Grimme, and M. Oestreich, Silylium-Ion-Promoted (3+2) Annulation of Allenylsilanes with Internal Alkynes Involving a Pentadienyl-to-Allyl Cation Electrocyclization, J. Am. Chem. Soc., (2024), 146, 31377–31383. DOI: 10.1021/jacs.4c09885²⁵
700.	M. Müller, T. Froitzheim, A. Hansen, and S. Grimme, Advanced Charge Extended Hückel (CEH) Model and a Consistent Adaptive Minimal Basis Set for the Elements Z = 1–103, J. Phys. Chem. A, (2024), 128, 10723–10736. DOI: 10.1021/acs.jpca.4c06989²⁶
699.	T. M. Schwartz, H, Zhu, Br. J. Graziano, G. Schnakenburg, S. Grimme, C. C. Lu, Varying Lewis Acidity, Covalency, and Halide Mobility to Govern Oxidative Addition Reactivity of Ni-Group 13 Bimetallic Complexes*, Organometallics, (2024), 43, 2872–2881. DOI: 10.1021/acs.organomet.4c00299²⁷
698.	P. Krämer, J. Kohn, D. A. Hofmeister, M. Kersten, C. Sterzenbach, A. Gres, A. Hansen, S.-S. Jester, S. Grimme, S. Höger, Size-Increased All-Phenylene Molecular Spoked Wheels - A Combined Theoretical and Experimental Approach, Angew. Chem. Int. Ed., (2024), 63, e202411092. DOI: 10.1002/anie.202411092²⁸
697.	J. T. Kohn, S. Grimme, A. Hansen, A semi-automated quantum-mechanical workflow for the generation of molecular monolayers and aggregates, J. Chem. Phys., (2024), 161, 124707. DOI: 10.1063/5.0230341²⁹
696.	T. Rose, M. Bursch, J. M. Mewes, S. Grimme, Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model, Inorg. Chem., (2024), 63, 19364–19374. DOI: 10.1021/acs.inorgchem.4c03215³⁰
695.	A. I. VanderWeide, H. Neugebauer, B. Goel, D. S. Tresp, D. Pena, S. Grimme, A. Hansen, D. E. Prokopchuk, Multisite Ligand Noninnocence of (Cp^N3)Fe(CO)₃ ⁺ with Exogenous Hydride Donors: Kinetics and Mechanism, Organometallics, (2024), 43, 3143–3152 . DOI: 10.1021/acs.organomet.4c00137³¹
694.	M. Friede, C. Hölzer, S. Ehlert, and S. Grimme, dxtb-An efficient and fully differentiable framework for extended tight-binding, J. Chem. Phys., (2024), 161, 062501. DOI: 10.1063/5.0216715³²
693.	S. A. Katsyuba and S. Grimme, Structure and intermolecular interactions in ionic liquid 1-ethyl-3-methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations, J Comput Chem., (2024), 45, 2719–2726. DOI: 10.1002/jcc.27472³³
692.	J. Riebe, B. Bädorf, S. Löffelsender, M. E. G. Suburu, M. B. R. Aiello, C. A. Strassert, S. Grimme, J. Niemeyer, Molecular folding governs switchable singlet oxygen photoproduction in porphyrin-decorated bistable rotaxanes, Commun Chem, (2024), 7, 171. DOI: 10.1038/s42004-024-01247-7³⁴
691.	L. Wittmann, I. Gordiy, M. Friede, B. Helmich-Paris, S. Grimme, A. Hansen, and M. Bursch, Extension of the D3 and D4 London dispersion corrections to the full actinides series, Phys. Chem. Chem. Phys., (2024), 26, 21379–21394. DOI: 10.1039/D4CP01514B³⁵
690.	Z.-W. Qu, H. Zhu, S. Grimme, Mechanism of Alkaline Earth Metal Amide Catalyzed Hydrogenation of Challenging Alkenes and Arenes, ChemSusChem 2024, (2024), 7, e202400754. DOI: 10.1002/cssc.202400754³⁶
689.	H. Kim, D. Mandal, J. K. J. Ng, Z.-W. Qu, S. Grimme, D. W. Stephan, Fluorination/Dearomatization of C₆F₅ Groups: An FLP Route to an Electrophilic Borane and Non-Coordinating Anions, Chem. Eur. J., (2024), 30, e202401776. DOI: 10.1002/chem.202401776³⁷
688.	A. Karagiannis, H. Neugebauer, R. A. Lalancette, S. Grimme, A. Hansen, D. E. Prokopchuk, Pushing the Limits of Organometallic Redox Chemistry with an Isolable Mn(−I) Dianion, J. Am. Chem. Soc., (2024), 146 (28), 19279–19285. DOI: 10.1021/jacs.4c04561³⁸
687.	G. A. Lara-Cruz, T. Rose, S. Grimme, and A. Jaramillo-Botero, Reaction-Free Energies for Complexation of Carbohydrates by Tweezer Diboronic Acids, J. Phys. Chem. B, (2024), 128 (38), 9213–9223. DOI: 10.1021/acs.jpcb.4c04846³⁹
686.	J. Guo, L. Jin, L. Xiao, M. Yan, J. Xiong, Z.-W. Qu, S. Grimme, and D. W. Stephan, Readily accessible chiral frustrated Lewis pair catalysts: Asymmetric hydrosilylation of imines and quinolines, Chem Catalysis, (2024), 4, 100959. DOI: 10.1016/j.checat.2024.100959⁴⁰
685.	S. Höthker, A. Plato, S. Grimme, Z.-W. Qu, and A. Gansäuer, Stereoconvergent Approach to the Enantioselective Construction of α-Quaternary Alcohols by Radical Epoxide Allylation, Angew. Chem. Int. Ed., (2024), 63, e202405911. DOI: 10.1002/anie.202405911⁴¹
684.	L. Kunze, T. Froitzheim, A. Hansen, S. Grimme, and J.-M. Mewes, ∆DFT predicts inverted singlet-triplet gaps with chemical accuracy at a fraction of the cost of wavefunction-based approaches, J. Phys. Chem. Lett., (2024), 15, 8065−807. DOI: 10.1021/acs.jpclett.4c01649⁴²
683.	H. Kim, D. Mandal, J. K. J. Ng, Z.-W. Qu, S. Grimme, and D. W. Stephan, Fluorination/Dearomatization of C₆F₅ Groups: An FLP Route to an Electrophilic Borane and Non-Coordinating Anions, Chem. Eur. J., (2024), 30, e202401776. DOI: 10.1002/chem.202401776³⁷
682.	M. de Wergifosse and S. Grimme, The eXact integral simplified time-dependent density functional theory (XsTD-DFT), J. Chem. Phys., (2024), 160, 204110. DOI: 10.1063/5.0206380⁴³
681.	T. Rose and S. Grimme, mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals, Z. Naturforsch., (2024), 79(4)b, 191–200. DOI: 10.1515/znb-2023-0088⁴⁴
680.	T. Gasevic, M. Bursch, Q. Ma, S. Grimme, H.-J. Werner, and A. Hansen, The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations, Phys. Chem. Chem. Phys., (2024), 26, 13884–13908. DOI: 10.1039/d3cp06217a⁴⁵ Correction: DOI: 10.1039/D5CP90062J⁴⁶
679.	T. P. Gerasimova, A. A. Zagidullin, A. N. Nikolaeva, R. R. Fayzullin, A. M. Saitova, V. A. Miluykov, S. Grimme, and S. A. Katsyuba, Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight, Org. Biomol. Chem., (2024), 22, 3668-3683. DOI: 10.1039/d4ob00404c⁴⁷
678.	P. Pracht, S. Grimme, C. Bannwarth, F. Bohle, S. Ehlert, G. Feldmann, J. Gorges, M. Müller, T. Neudecker, C. Plett, S. Spicher, P. Steinbach, P. A. Wesołowski, F. Zeller, CREST-A program for the exploration of low-energy molecular chemical space, J. Chem. Phys., (2024), 160, 114110. DOI: 10.1063/5.0197592⁴⁸
677.	T. Gasevic, J. B. Kleine Büning, S. Grimme, and M. Bursch, Benchmark Study on the Calculation of ²⁰⁷Pb NMR Chemical Shifts , Inorg. Chem., (2024), 63, 5052–5064. DOI: 10.1021/acs.inorgchem.3c04539⁴⁹
676.	C. Plett, M. Stahn, M. Bursch, J.-M. Mewes, and S. Grimme, Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO), J. Phys. Chem. Lett., (2024), 15, 2462–2469. DOI: 10.1021/acs.jpclett.3c03551⁵⁰
675.	P. O. Dral, B. Hourahine, S. Grimme, Modern semiempirical electronic structure methods, J. Chem. Phys., (2024), 160, 040401. DOI: 10.1063/5.0196138⁵¹
674.	S. C. Rickert, S.-X. L. Luo, J. Bahr, J. Kohn, M. Xue, A. Hansen, S. Grimme, S.-S. Jester, T. M. Swager, and S. Höger, Flexible Phenanthracene Nanotubes for Explosive Detection, J. Am. Chem. Soc., (2024), 146, 2986–2996. DOI: 10.1021/jacs.3c08131⁵²
673.	C. Hölzer, I. Gordiy, S. Grimme, and M. Bursch, Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes-The LnQM Data Set, J. Chem. Inf. Model., (2024), 64, 825−836. DOI: 10.1021/acs.jcim.3c01832⁵³
672.	J. B. Kleine Büning, S. Grimme, and M. Bursch, Machine learning-based correction for spin–orbit coupling effects in NMR chemical shift calculations, Phys. Chem. Chem. Phys., (2024), 26, 4870–4884. DOI: 10.1039/D3CP05556F⁵⁴
671.	H. Kim, A. Lough, Z.-W. Qu, S. Grimme, and D. W. Stephan, Addition and N=N bond cleavage of diazo-compounds by phosphino-phosphenium cations, Chem. Commun., (2024), 60, 1031–1034. DOI: 10.1039/D3CC05728C⁵⁵
670.	Z.-W. Qu, H. Zhu, and S. Grimme, Mechanism of Borane-Catalyzed Oligomerization of Arylallenes and Arylacetylenes, Eur. J. Org. Chem., (2024), 27, e202300839. DOI: 10.1002/ejoc.202300839⁵⁶
669.	Z.-W. Qu, H. Zhu, and S. Grimme, Reactivity of Frustrated Lewis Pair: Carbocation versus Radical Intermediates, Chem. Eur. J., (2024), 30, e202303901. DOI: 10.1002/chem.202303901⁵⁷
668.	T. Gasevic, M. Bamberg, J. Wicke, M. Bolte, A. Virovets, H.-W. Lerner, S. Grimme, A. Hansen, M. Wagner, M. Bursch, Confined Lewis Pairs: Investigation of the X⁻→Si₂₀ Interaction in Halogen-Encapsulating Silafulleranes, Angew. Chem. Int. Ed., (2024), 63, e202314238. DOI: 10.1002/anie.202314238⁵⁸
667.	V. Bedi, D. Mandal, Z. Hussain, S.-M. Chen, Y. Wu, Z.-W. Qu, S. Grimme, and D. W. Stephan, The impact of Lewis acid variation on reactions with di-tert-butyl diazo diesters, Dalton Trans., (2024), 53, 439–443. DOI: 10.1039/d3dt03506a⁵⁹
666.	C. Plett, S. Grimme, A. Hansen, Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules, J Comput Chem., (2024), 45, 419–429. DOI: 10.1002/jcc.27248⁶⁰

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2023

665.	V. A. Mamedov, V. R. Galimullina, Z.-W. Qu, H. Zhu, V. V. Syakaev, L. R. Shamsutdinova, M. A. Sergeev, I. K. Rizvanov, A. T. Gubaidullin, O. G. Sinyashin, and S. Grimme, AlCl₃-Promoted Intramolecular Indolinone-Quinolone Rearrangement of Spiro[indoline-3,2′-quinoxaline]-2,3′-diones: Easy Access to Quinolino[3,4-b]quinoxalin-6-ones, J. Org. Chem., (2024), 89, 898–917. DOI: 10.1021/acs.joc.3c01906⁶¹
664.	M. Bursch, S. Grimme, and A. Hansen, Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)alkyl Compounds, Acc. Chem. Res., (2024), 57, 153–163. DOI: 10.1021/acs.accounts.3c00634⁶²
663.	V. A. Mamedov, L. V. Mustakimova, Z.-W. Qu, H. Zhu, V. V. Syakaev, V. R. Galimullina, L. R. Shamsutdinova, I. K. Rizvanov, A. T. Gubaidullin, O. G. Sinyashin, and S. Grimme, Divergent Synthesis of 3-(Indol-2-yl)quinoxalin-2-ones and 4-(Benzimidazol-2-yl)-3-methyl(aryl)cinnolines via Polyphosphoric Acid (PPA)-Mediated Intramolecular Rearrangements of 3-(Methyl/aryl(2-phenylhydrazono)methyl)quinoxalin-2-ones, J. Org. Chem., (2023), 88, 16864–16890. DOI: 10.1021/acs.joc.3c01626⁶³
662.	H. Neugebauer, P. Pinski, S. Grimme, F. Neese, M. Bursch, Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT, J. Chem. Theory Comput., (2023), 19, 7695–7703. DOI: 10.1021/acs.jctc.3c00896⁶⁴
661.	L. Wittmann, H. Neugebauer, S. Grimme, and M. Bursch, Dispersion-corrected r²SCAN based double-hybrid functionals, J. Chem. Phys., (2023), 159, 224103. DOI: 10.1063/5.0174988⁶⁵
660.	Z. Zhang, D. Slak, T. Krebs, M. Leuschner, N. Schmickler, E. Kuchuk, J. Schmidt, L. I. Domenianni, J. B. Kleine Büning, S. Grimme, P. Vöhringer, and A. Gansäuer, A Chiral Titanocene Complex as Regiodivergent Photoredox Catalyst: Synthetic Scope and Mechanism of Catalyst Generation, J. Am. Chem. Soc., (2023), 145, 26667−26677. DOI: 10.1021/jacs.3c08029⁶⁶
659.	M. Friede, S. Ehlert, S. Grimme, and J.-M. Mewes, Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends, J. Chem. Theory Comput., (2023), 19, 8097−8107. DOI: 10.1021/acs.jctc.3c00717⁶⁷
658.	M. Müller, A. Hansen, and S. Grimme, An atom-in-molecule adaptive polarized valence single-ζ atomic orbital basis for electronic structure calculations, J. Chem. Phys., (2023), 159, 164108. DOI: 10.1063/5.0172373⁶⁸
657.	D. Kalle, J. Bahr, T. J. Keller, J. B. Kleine Büning, S. Grimme,M. Bursch, S.-S. Jester, and S. Höger, Modular Bicyclophane-Based Molecular Platforms, Chem. Eur. J., (2023), 29, e202302662. DOI: 10.1002/chem.202302662⁶⁹
656.	J. H. W. LaFortune, A. Swidan, J. S. Ovens, Z.-W. Qu, S. Grimme, M. A. Land, and C. L. B. Macdonald, P^I and P^III Ions Supported by BZIMPY Ligands, Chem. Eur. J., (2023), 29, e202302558. DOI: 10.1002/chem.202302558⁷⁰
655.	J. T. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential, J. Chem. Phys., (2023), 159, 144106. DOI: 10.1063/5.0167484⁷¹
654.	B. Goel, H. Neugebauer, A. I. VanderWeide, P. Sánchez, R. A. Lalancette, S. Grimme, A. Hansen, and D. E. Prokopchuk, Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Fe(Cp^N3) Complexes, ACS Catal., (2023), 13, 13650−13662. DOI: 10.1021/acscatal.3c02911⁷²
653.	H. Kim, Z.-W. Qu, S. Grimme, N. Al-Zuhaika, and D. W. Stephan, Phosphino-Phosphination Reactions: Frustrated Lewis Pair Reactivity of Phosphino-Phosphonium Cations with Alkynes, Angew. Chem. Int. Ed., (2023), 62, e2023125. DOI: 10.1002/anie.202312587⁷³
652.	D. Mandal, Z.-W. Qu, S. Grimme, and D. W. Stephan, Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry, Chem. Commun., (2023), 59, 10508−10511. DOI: 10.1039/d3cc02684a⁷⁴
651.	H. Neugebauer, B. Bädorf, S. Ehlert, A. Hansen, S. Grimme, High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods, J Comput Chem., (2023), 44, 2120−2129. DOI: 10.1002/jcc.27185⁷⁵
650.	B. Wolff, Z.-W. Qu, S. Grimme, and M. Oestreich, Stereoselectivity Discrimination of the Enantiotopic Faces of Structurally Unbiased Carbenium Ions Employing a Cyclohexadiene-Based Chiral Hydride Source, Angew. Chem. Int. Ed., (2023), 62, e2023052. DOI: 10.1002/anie.202305295⁷⁶
649.	M. Stahn, S. Ehlert, and S. Grimme, Extended Conductor-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods, J. Phys. Chem. A, (2023), 127, 7036−7043. DOI: 10.1021/acs.jpca.3c04382⁷⁷
648.	J. T. Kohn, H. Li, A. M. Evans, J.-L. Brédas, and S. Grimme, Quantum Chemistry Insight into the Multifaceted Structural Properties of Two-Dimensional Covalent Organic Frameworks, Chem. Mater., (2023), 35, 2820−2826. DOI: 10.1021/acs.chemmater.2c03555⁷⁸
647.	B. Wolff, Z.-W. Qu, S. Grimme, and M. Oestreich, Discrimination of the Enantiotopic Faces of Structurally Unbiased Carbenium Ions Employing a Cyclohexadiene-Based Chiral Hydride Source, Angew. Chem. Int. Ed., (2023), 62, e202305295. DOI: 10.1002/anie.202305295⁷⁶
646.	S. Li, H. Zhu, L. Li, W. Chen, J. Jiang, Z.-W. Qu, S. Grimme, and Y.-Q. Zhang, A Nuclearity-Dependent Enantiodivergent Epoxide Opening via Enthalpy-Controlled Mononuclear and Entropy-Controlled Dinuclear (Salen)Titanium Catalysis, Angew. Chem. Int. Ed., (2023), e202309525. DOI: 10.1002/anie.202309525⁷⁹
645.	B. Sieland, M. Stahn, R. Schoch, C. Daniliuc, S. Spicher, S. Grimme, A. Hansen, and J. Paradies, Dispersion Energy-Stabilized Boron and Phosphorus Lewis Pairs, Angew. Chem. Int. Ed., (2023), e202308752. DOI: 10.1002/anie.202308752⁸⁰
644.	Z. Hussain, Y.-A. Luo, Y. Wu, Z.-W. Qu, S. Grimme, and D. W. Stephan, Diazene Chemistry: Metal-Free Models of N2 Reduction Intermediates, J. Am. Chem. Soc. 2023, (2023), 145, 7101−7106. DOI: 10.1021/jacs.3c01887⁸¹
643.	W.‑U. Palm, N. Schmidt, M. Stahn, and S. Grimme, A kinetic study of the photolysis of sulfamethoxazole with special emphasis on the photoisomer, Photochem Photobiol Sci, (2023), 22, 615−630. DOI: 10.1007/s43630-022-00340-x⁸²
642.	Q. Liang, Y. Zeng, P. A. Mendez Ocampo, H. Zhu, Z.-W. Qu, S. Grimme, and D. Song, [4+1] cyclization of a-diazo esters and mesoionic N-heterocyclic olefins, Chem. Commun., (2023), 59, 4770−4773. DOI: 10.1039/d3cc01139a⁸³
641.	W. Zou, M. Bursch, K. L. Mears, C. R. Stennett, P. Yu, J. C. Fettinger, S. Grimme, and P. P. Power, London Dispersion Effects in a Distannene/Tristannane Equilibrium: Energies of their Interconversion and the Suppression of the Monomeric Stannylene Intermediate, Angew. Chem. Int. Ed., (2023), 62, e202301919. DOI: 10.1002/anie.202301919⁸⁴
640.	Z. Hussain, Y.-A. Luo, Y Wu, Z.-W. Qu, S. Grimme and D. W. Stephan, Reactivity of frustrated Lewis pairs with BOC protected diazocarboxylates: FLP capture of diazene, Chem. Commun., (2023), 59, 6191−6194. DOI: 10.1039/d3cc01571h⁸⁵
639.	M. Bamberg, T. Gasevic, M. Bolte, A. Virovets, H.-W. Lerner, S. Grimme, M. Bursch, and M. Wagner, Brominated [20]silafulleranes: pushing the limits of steric loading, Chem. Commun., (2023), 59, 7459−7462. DOI: 10.1039/d3cc02142d⁸⁶
638.	J. B. Kleine Büning and S. Grimme, Computation of CCSD(T)-Quality NMR Chemical Shifts via Δ‑Machine Learning from DFT, J. Chem. Theory Comput., (2023), 19, 3601−3615. DOI: 10.1021/acs.jctc.3c00165⁸⁷
637.	T. Salthammer, U. Hohm, M. Stahn, and S. Grimme, Proton-transfer rate constants for the determination of organic indoor air pollutants by online mass spectrometry, RSC Adv., (2023), 13, 17856−17868. DOI: 10.1039/d3ra01705b⁸⁸
636.	M. Bamberg, T. Gasevic, M. Bolte, A. Virovets, H.-W. Lerner, S. Grimme, M. Bursch, and M. Wagner,Regioselective Derivatization of Silylated [20]Silafulleranes, J. Am. Chem. Soc., (2023), 145, 11440−11448. DOI: 10.1021/jacs.3c03270⁸⁹
635.	C. Plett, A. Katbashev, S. Ehlert, S. Grimme, and M. Bursch,ONIOM meets xtb: efficient, accurate, and robust multi-layer simulations across the periodic table, Phys. Chem. Chem. Phys., (2023), 25, 17860−17868. DOI: 10.1039/d3cp02178e⁹⁰
634.	H. Neugebauer, B. Bädorf, S. Ehlert, A. Hansen , S. Grimme,High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods, J Comput Chem., (2023), 44, 2120−2129. DOI: 10.1002/jcc.27185⁹¹
633.	J. Gorges, B. Bädorf, S. Grimme, A. Hansen, Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes, Synlett, (2023), 34, 1135−1146. DOI: 10.1055/s-0042-1753141⁹²
632.	Z.-W. Qu, H. Zhu, R. Streubel, and S. Grimme, Organo-Group 2 Metal-Mediated Nucleophilic Alkylation of Benzene: Crucial Role of Strong Cation−π Interaction, ACS Catal., (2023), 13, 1686−1692. DOI: 10.1021/acscatal.2c05755⁹³
631.	S. Ghosh, Z.-W. Qu, S. Roy, S. Grimme, and I. Chatterjee, Photoredox Catalyzed Single C−F Bond Activation of Trifluoromethyl Ketones: A Solvent Controlled Divergent Access of gem-Difluoromethylene Containing Scaffolds, Chem. Eur. J., (2023), 29, e202203428 . DOI: 10.1002/chem.202203428⁹⁴
630.	H. Zhu, Z.-W. Qu, S. Grimme, P. C. Brehm, and R. Streubel, Design of transition metal complexes containing a P–E radical motif, Dalton Trans., (2023), 52, 2356−2362. DOI: 10.1039/d2dt04149a⁹⁵
629.	E. Bartalucci, A. A. Malär, A. Mehnert, J. B. Kleine Büning, L. Günzel, M. Icker, M. Börner, C. Wiebeler, B. H. Meier, S. Grimme, B. Kersting, T. Wiegand, Probing a Hydrogen-π Interaction Involving a Trapped Water Molecule in the Solid State, Angew. Chem. Int. Ed., (2023), 62, e202217725 . DOI: 10.1002/anie.202217725⁹⁶
628.	S. Grimme, M. Müller, and A. Hansen, A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd -block elements up to Z=86, J. Chem. Phys., (2023), 158, 124111 . DOI: 10.1063/5.0137838⁹⁷
627.	A. McSloy, G. Fan, W. Sun, C. Hölzer, M. Friede, S. Ehlert, N.-E. Schütte, S. Grimme, T. Frauenheim, and B. Aradi, TBMaLT, a flexible toolkit for combining tight-binding and machine learning, J. Chem. Phys., (2023), 158, 034801. DOI: 10.1063/5.0132892⁹⁸
626.	C. Plett and S. Grimme, Automated and Efficient Generation of General Molecular Aggregate Structures, Angew. Chem. Int. Ed., (2023), 62, e202214477. DOI: 10.1002/anie.202214477⁹⁹
625.	Z.-W. Qu, H. Zhu, and S. Grimme, Calcium Hydride Cation Dimer Catalyzed Hydrogenation of Unactivated 1-Alkenes and H₂ Isotope Exchange: Competitive Ca−H−Ca Bridges and Terminal Ca−H Bonds, Chem. Eur. J., (2023), 29, e202202602. DOI: 10.1002/chem.202202602¹⁰⁰
624.	M. Müller, A. Hansen, and S. Grimme, ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set, J. Chem. Phys., (2023), 158, 014103. DOI: 10.1063/5.0133026¹⁰¹
623.	J. Kohn, M. Bursch, A. Hansen, S. Grimme, Computational study of ground-state properties of μ₂-bridged group 14 porphyrinic sandwich complexes, J Comput Chem. (2023), 44, 229−239. DOI: 10.1002/jcc.26870¹⁰²

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2022

622.	J. Koopman and S. Grimme, Calculation of Mass Spectra with the QCxMS Method for Negatively and Multiply Charged Molecules, J. Am. Soc. Mass Spectrom., (2022), 33, 2226−2242. DOI: 10.1021/jasms.2c00209¹⁰³
621.	A. M. Teale, T. Helgaker, A. Savin et al, DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science, Phys. Chem. Chem. Phys., (2022), 24, 28700−28781. DOI: 10.1039/d2cp02827a¹⁰⁴
620.	D. S. Tresp, H. Neugebauer, S. Grimme, A. Hansen, and D. E. Prokopchuk, Electronic Effects of Aminoindenyl Ligands Coordinated to Manganese: Structures and Properties of a Mn⁰ Metalloradical and Bimetallic Mn^−I/Mn^I Adduct, Organometallics, (2022), 41, 3055−3063. DOI: 10.1021/acs.organomet.2c00463¹⁰⁵
619.	N. Fleck, R. M. Thomas, M. Müller, S. Grimme, and B. H. Lipshutz, An environmentally responsible route to tezacaftor, a drug for treatment of cystic fibrosis prepared in water via ppm Au catalysis as entry to 2-substituted indoles, Green Chem., (2022), 24, 6517−6523. DOI: 10.1039/d2gc01828d¹⁰⁶
618.	T. Froitzheim, S. Grimme, and J.-M. Mewes, Either Accurate Singlet−Triplet Gaps or Excited-State Structures: Testing and Understanding the Performance of TD-DFT for TADF Emitters, J. Chem. Theory Comput., (2022), 18, 7702−7713. DOI: 10.1021/acs.jctc.2c00905¹⁰⁷
617.	H. Zhu, Z.-W. Qu, and S. Grimme, Origin of the Ligand Ring-Size Effect on the Catalytic Activity of Cationic Calcium Hydride Dimers in the Hydrogenation of Unactivated 1-Alkenes, ChemistryOpen, (2022), 11, e202200240. DOI: 10.1002/open.202200240¹⁰⁸
616.	J. Gorges, S. Grimme, and A. Hansen, Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set, Phys. Chem. Chem. Phys., (2022), 24, 28831−28843. DOI: 10.1039/d2cp04049b¹⁰⁹
615.	M. Thiele, T. Rose, M. Lõkov, S. Stadtfeld, S. Tshepelevitsh, E. Parman, K. Opara, C. Wölper, I. Leito, S. Grimme, and J. Niemeyer, Multifunctional Organocatalysts - Singly-Linked and Macrocyclic ChemCatChem, (2020), 12, 5369−5373. DOI: 10.1002/cctc.202000981eBisphosphoric Acids for Asymmetric Phase-Transfer and Brønsted-Acid Catalysis, Chem. Eur. J., (2022), e202202953. DOI: 10.1002/chem.202202953¹¹⁰
614.	T. Xin, M. B. Geeson, H. Zhu, Z.-W. Qu, S. Grimme, and C. C. Cummins, Synthesis of phosphiranes via organoiron-catalyzed phosphinidene transfer to electron-deficient olefins, Chem. Sci., (2022), 13, 12696−12702. DOI: 10.1039/d2sc05011k¹¹¹
613.	M. Stahn, S. Grimme, T. Salthammer, U. Hohm, and W.-U. Palm, Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds, Environ. Sci.: Processes Impacts, (2022), 24, 2153−2166. DOI: 10.1039/d2em00271j¹¹²
612.	M. de Wergifosse, P. Beaujean, and S. Grimme, Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional Theory, J. Phys. Chem. A, (2022), 126, 7534−7547. DOI: 10.1021/acs.jpca.2c02395¹¹³
611.	Z.-W. Qu, H. Zhu, R. Streubel, and S. Grimme, C−H Deprotonation and C=C Hydrogenation of N-Heterocyclic Olefin with Calcium Hydride Complexes: Cooperative Ca−H−Ca Bridge versus Terminal C−H bond, ChemCatChem, (2022), 14, e202200508. DOI: 10.1002/cctc.202200508¹¹⁴
610.	M. Bursch, J.-M. Mewes, A. Hansen, and S. Grimme, Best-Practice DFT Protocols for Basic Molecular Computational Chemistry, Angew. Chem. Int. Ed., (2022), 61, e202205735. DOI: 10.1002/anie.202205735¹¹⁵
609.	Z.-W. Qu, H. Zhu, R. Streubel, and S. Grimme, Catalytic Isomerization of Unprotected Mesoionic N-Heterocyclic Olefins and Their Lewis Adducts, Eur. J. Org. Chem., (2022), e202200539. DOI: 10.1002/ejoc.202200539¹¹⁶
608.	D. Mandal, T. Chen, Z.-W. Qu, S. Grimme, and D. W. Stephan, Reactions of Diethylazo-Dicarboxylate with Frustrated Lewis Pairs, Chem. Eur. J.,(2022), 28, e202201701. DOI: 10.1002/chem.202201701¹¹⁷
607.	D. Mandal, T. Chen, Z.-W. Qu, S. Grimme, and D. W. Stephan, Reactions of Frustrated Lewis Pairs with Chloro-Diazirines: Cleavage of N=N Double Bonds, Angew. Chem. Int. Ed.,(2022), 61, e202209241. DOI: 10.1002/anie.202209241¹¹⁸
606.	T. Gasevic, J. B. Stückrath, S. Grimme, and M. Bursch, Optimization of the r²SCAN-3c Composit Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets , J. Phys. Chem. A, (2022), 126, 3826−3838. DOI: 10.1021/acs.jpca.2c02951¹¹⁹
605.	Z.-W. Qu, H. Zhu, R. Streubel and S. Grimme, Catalyst-free CO₂ hydrogenation with BH₃NH₃ in water: DFT mechanistic insights, Phys. Chem. Chem. Phys., (2022), 24, 14159−14164. DOI: 10.1039/d2cp00590e¹²⁰
604.	R. Schnegotzki, J. Koopman, S. Grimme, and R. D. Süssmuth, Quantum Chemistry-based Molecular Dynamics Simulations as a Tool for the Assignment of ESI-MS/MS Spectra of Drug Molecules, Chem. Eur. J., (2022), e202200318. DOI: 10.1002/chem.202200318¹²¹
603.	J. S. Wössner, J. Kohn, D. Wassy, M. Hermann, S. Grimme, and B. Esser, Increased Antiaromaticity through Pentalene Connection in [n]Cyclo-1,5-dibenzopentalenes, Org. Lett., (2022), 24, 983−988. DOI: 10.1021/acs.orglett.1c03900¹²²
602.	S. Ehlert, S. Grimme, and A. Hansen, Conformational Energy Benchmark for Longer n‐Alkane Chains, J. Phys. Chem. A, (2022), 126, 3521−3535. DOI: 10.1021/acs.jpca.2c02439¹²³
601.	C. J. Major, Z.-W. Qu, S. Grimme, and D. W. Stephan, The Non-Ancillary Nature of Trimethylsilylamide Substituents in Boranes and Borinium Cations, Chem. Eur. J., (2022), 28, e202200698. DOI: 10.1002/chem.202200698¹²⁴
600.	Z.-W. Qu, H. Zhu, and S. Grimme, Acid-Catalyzed Carbene Transfer from Diazo Compounds: Carbocation versus Carbene as Key Intermediate, Eur. J. Org. Chem., (2022), e202200408. DOI: 10.1002/ejoc.202200408¹²⁵
599.	J. Gorges, S. Grimme, A. Hansen, and P. Pracht, Towards understanding solvation effects on the conformational entropy of non-rigid molecules, Phys. Chem. Chem. Phys., (2022), 24, 12249−12259. DOI: 10.1039/d1cp05805c¹²⁶
598.	L. M. Grimm, S. Spicher, B. Tkachenko, P. R. Schreiner,S. Grimme, and F. Biedermann, The Role of Packing, Dispersion, Electrostatics, and Solvation in High-Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests, Chem. Eur. J., (2022), e202200529. DOI: 10.1002/chem.202200529¹²⁷
597.	S. Spicher, C. Plett, P. Pracht, A. Hansen, and S. Grimme, Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods, J. Chem. Theory Comput., (2022), 18, 3174−3189. DOI: 10.1021/acs.jctc.2c00239¹²⁸
596.	Y. Wu, Z. Zhao, T. Chen, J. Tan, Z.-W. Qu, S. Grimme, Y. Zhao, and D. W. Stephan, The Varied Frustrated Lewis Pair Reactivity of the Germylene Phosphaketene (CH{(CMe)(2,6-ⁱPr₂C₆H₃N)} ₂)GePCO, Chem. Eur. J., (2022), e202200666. DOI: 10.1002/chem.202200666¹²⁹
595.	M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme, Dispersion corrected r²SCAN based global hybrid functionals: r²SCANh, r²SCAN0, and r²SCAN50, J. Chem. Phys., (2022), 156, 134105. DOI: 10.1063/5.0086040¹³⁰
594.	S. Ghosh, Z.-W. Qu, S. Pradhan, A. Ghosh, S. Grimme, and I. Chatterjee, HFIP-Assisted Single C−F Bond Activation of Trifluoromethyl Ketones using Visible-Light Photoredox Catalysis, Angew. Chem. Int. Ed., (2022), 61, e202115272. DOI: 10.1002/anie.202115272¹³¹
593.	T. Wang, M. Xu, A. R. Jupp, S.-M. Chen, Z.-W. Qu, S. Grimme and D. W. Stephan, Frustrated Lewis pair catalyzed hydrodehalogenation of benzyl-halides, Chem. Commun., (2022), 58, 1175−1178. DOI: 10.1039/d1cc05943b¹³²
592.	J. B. Stückrath, T. Gasevic, M. Bursch, and S. Grimme, Benchmark Study on the Calculation of ¹¹⁹Sn NMR Chemical Shifts, Inorg. Chem., (2022), 61, 3903−3917. DOI: 10.1021/acs.inorgchem.1c03453¹³³
591.	K. Škoch, C. G. Daniliuc, M. Müller, S. Grimme, G. Kehr, and G. Erker, Stereochemical Behavior of Pairs of P-stereogenic Phosphanyl Groups at the Dimethylxanthene Backbone, Chem. Eur. J., (2022), e202200248. DOI: 10.1002/chem.202200248¹³⁴
590.	F. Bohle and S. Grimme, Hydrocarbon Macrocycle Conformer Ensembles and ¹³C-NMR Spectra, Angew. Chem. Int. Ed., (2022), 61, e202113905. DOI: 10.1002/anie.202113905¹³⁵
589.	Y. Li, D. Strand, S. Grimme, S. Jónsson and K. Wärnmark, The long-awaited synthesis and self-assembly of a small rigid C₃-symmetric trilactam, Chem. Commun., (2022), 55, 3751−3754. DOI: 10.1039/d2cc00345g¹³⁶
588.	S. Löffelsender, P. Schwerdtfeger, S. Grimme, and J.-M. Mewes, It’s Complicated: On Relativistic Effects and Periodic Trends in the Melting and Boiling Points of the Group 11 Coinage Metals, J. Am. Chem. Soc., (2022), 144, 485−494. DOI: 10.1021/jacs.1c10881¹³⁷
587.	T. Wang, M. Xu, A. R. Jupp, S.-M. Chen, Z.-W. Qu, S. Grimme and D. W. Stephan, Frustrated Lewis pair catalyzed hydrodehalogenation of benzyl-halides, Chem. Commun., (2022), 58, 1175−1178. DOI: 10.1039/d1cc05943b¹³²
586.	T. Salthammer, S. Grimme, M. Stahn, U. Hohm, and W.-U. Palm, Quantum Chemical Calculation and Evaluation of Partition Coefficients for Classical and Emerging Environmentally Relevant Organic Compounds, Environ. Sci. Technol., (2022), 56, 379−391. DOI: 10.1021/acs.est.1c06935¹³⁸
585.	S. A. Katsyuba, T. P. Gerasimova, S. Spicher, F. Bohle and S. Grimme, Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl₄ solution, J Comput Chem., (2022), 43, 279−288. DOI: 10.1002/jcc.26788¹³⁹
584.	J. Kohn, S. Spicher, M. Bursch and S. Grimme, Quickstart guide to model structures and interactions of artificial molecular muscles with efficient computational methods, Chem. Commun., (2022), 58, 258−261. DOI: 10.1039/d1cc05759f¹⁴⁰

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2021

583.	K. Škoch, C. G. Daniliuc, G. Kehr, S. Ehlert, M. Müller, S. Grimme, G. Erker, Frustrated Lewis-Pair Neighbors at the Xanthene Framework: Epimerization at Phosphorus and Cooperative Formation of Macrocyclic Adduct Structures, Chem.Eur. J., (2021), 27, 12104−12114. DOI: 10.1002/chem.202100835¹⁴¹
582.	G. Kumar, Z.-W. Qu, S. Grimme, and I. Chatterjee, Boron-Catalyzed Hydroarylation of 1,3-Dienes with Arylamines, Org. Lett., (2021), 23, 8952−8957. DOI: 10.1021/acs.orglett.1c03457¹⁴²
581.	S. A. Meißner, T. Eder, T. J. Keller, D. A. Hofmeister, S. Spicher, S.-S. Jester, J. Vogelsang, S. Grimme, J. M. Lupton and S. Höger, Nanoscale π-conjugated ladders, Nat Commun, (2021), 12, 6614. DOI: 10.1038/s41467-021-26688-9¹⁴³
580.	G. Poluektov, T. J. Keller, A. Jochemich, A. Krönert, U. Müller, S. Spicher, S. Grimme, S.-S. Jester, and S. Höger, and P. P. Power, Supramolecular Nanopatterns of Molecular Spoked Wheels with Orthogonal Pillars: The Observation of a Fullerene Haze, Angew. Chem. Int. Ed., (2021), 60, 27264−27270. DOI: 10.1002/anie.202111869¹⁴⁴
579.	C. R. Stennett, M. Bursch, J. C. Fettinger, S. Grimme, and P. P. Power, Designing a Solution-Stable Distannene: The Decisive Role of London Dispersion Effects in the Structure and Properties of {Sn(C₆H₂‐2,4,6-Cy₃)₂}₂ (Cy = Cyclohexyl), J. Am. Chem. Soc., (2021), 143, 21478−21483. DOI: 10.1021/jacs.1c09976¹⁴⁵
578.	P. Sánchez, B. Goel, H. Neugebauer, R. A. Lalancette, S. Grimme, A. Hansen, and D. E. Prokopchuk, Ligand Protonation at Carbon, not Nitrogen, during H₂ Production with Amine-Rich Iron Electrocatalysts, Inorg. Chem., (2021), 60, 17407−17413. DOI: 10.1021/acs.inorgchem.1c03142¹⁴⁶
577.	M. Xu, T. Wang, Z.-W. Qu, S. Grimme and D. W. Stephan, Reactions of a Dilithiomethane with CO and N₂O: An Avenue to an Anionic Ketene and a Hexafunctionalized Benzene, Angew. Chem. Int. Ed., (2021), 60, 25281−25285. DOI: 10.1002/anie.202111486¹⁴⁷
576.	T. Wang, M. Xu, A. R. Jupp, Z.-W. Qu, S. Grimme and D. W. Stephan, Selective Catalytic Frustrated Lewis Pair Hydrogenation of CO₂ in the Presence of Silylhalides, Angew. Chem. Int. Ed., (2021), 60, 25771−25775. DOI: 10.1002/anie.202112233¹⁴⁸
575.	T. Wang, M. Xu, A. R. Jupp, Z.-W. Qu, S. Grimme and D. W. Stephan, Steric Influence on Reactions of Benzyl Potassium Species with CO, Chem Asian J., (2021), 16, 3640−3644. DOI: 10.1002/asia.202101127¹⁴⁹
574.	F. Bohle, J. Seibert, and S. Grimme, Automated Quantum Chemistry-Based Calculation of Optical Rotation for Large Flexible Molecules, J. Org. Chem., (2021), 86, 15522−15531. DOI: 10.1021/acs.joc.1c02008¹⁵⁰
573.	L. Köring, N. A. Sitte, M. Bursch, S. Grimme, and J. Paradies, Hydrogenation of Secondary Amides using Phosphane Oxide and Frustrated Lewis Pair Catalysis, Chem. Eur. J., (2021), 27, 14179−14183. DOI: 10.1002/chem.202100041¹⁵¹
572.	P. Beaujean, B. Champagne, S. Grimme, and M. de Wergifosse, All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins, J. Phys. Chem. Lett., (2021), 12, 9684−9690. DOI: 10.1021/acs.jpclett.1c02911¹⁵²
571.	L. R. Maurer, M. Bursch, S. Grimme, and A. Hansen, Assessing Density Functional Theory for Chemically Relevant Open- Shell Transition Metal Reactions, J. Chem. Theory Comput., (2021), 17, 6134−6151. DOI: 10.1021/acs.jctc.1c00659¹⁵³
570.	J. Koopman and S. Grimme, From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics, J. Am. Soc. Mass Spectrom., (2021), 32, 1735−1751. DOI: 10.1021/jasms.1c00098¹⁵⁴
569.	P. Zaby, J. Ingenmey, B. Kirchner, S. Grimme, S. Ehlert, et al., Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory, J. Chem. Phys., (2021), 155, 104101. DOI: 10.1063/5.0061187¹⁵⁵
568.	L. Kunze, A. Hansen, S. Grimme, and J.-M. Mewes, PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet−Triplet Gaps with Chemical Accuracy from Open-Shell Kohn−Sham Reaction-Field Calculations, J. Phys. Chem. Lett., (2021), 12, 8470−8480. DOI: 10.1021/acs.jpclett.1c02299¹⁵⁶
567.	Z.-W. Qu, H. Zhu, and S. Grimme, LiAlH₄-catalyzed Imine Hydrogenation with Dihydrogen: New DFT Mechanistic Insights, ChemCatChem, (2021), 13, 3401−3404. DOI: 10.1002/cctc.202100674¹⁵⁷
566.	D. A. Petrone, K. M. Szkop, L. Miao, P. S. Onge, Z.-W. Qu, S. Grimme, and D. W. Stephan, A Primary Acyl Phosphine Stabilized by a Phosphonium Ylide, Angew. Chem. Int. Ed., (2021), 60, 18547−18551. DOI: 10.1002/anie.202106846¹⁵⁸
565.	M. Bamberg, M. Bursch, A. Hansen, M. Brandl, G. Sentis, L. Kunze, M. Bolte, H.-W. Lerner, S. Grimme, and M. Wagner, [Cl@Si₂₀H₂₀]⁻: Parent Siladodecahedrane with Endohedral Chloride Ion, J. Am. Chem. Soc., (2021), 143, 10865−10871. DOI: 10.1021/jacs.1c05598¹⁵⁹
564.	E. Karunaratne, D. W. Hill, P. Pracht, J. A. Gascón, S. Grimme, and D. F. Grant, High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra, Anal. Chem., (2021), 93, 10688−10696. DOI: 10.1021/acs.analchem.1c02244¹⁶⁰
563.	T. J. Keller, C. Sterzenbach, J. Bahr, T. L. Schneiders, M. Bursch, J. Kohn, T. Eder, J. M. Lupton, S. Grimme, S. Höger, and S.-S. Jester, Nanopatterns of molecular spoked wheels as giant homologues of benzene tricarboxylic acids, Chem. Sci., (2021), 12, 9352−9358. DOI: 10.1039/d1sc01381e¹⁶¹
562.	M. Xu, B. Kooij, T. Wang, J. H. Lin, Z.-W. Qu, S. Grimme, and D. W. Stephan, Facile Synthesis of Cyanide and Isocyanides from CO, Angew. Chem. Int. Ed., (2021), 60, 16965−16969. DOI: 10.1002/anie.202105909¹⁶²
561.	S. Ehlert, M. Stahn, S. Spicher, and S. Grimme, Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods, J. Chem. Theory Comput., (2021), 17, 4250−4261. DOI: 10.1021/acs.jctc.1c00471¹⁶³
560.	S. A. Katsyuba, S. Spicher, T P. Gerasimova, and S. Grimme, Revisiting conformations of methyl lactate in water and methanol, J. Chem. Phys., (2021), 155, 024507. DOI: 10.1063/5.0057024¹⁶⁴
559.	P. Pracht and S. Grimme, Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships, J. Phys. Chem. A, (2021), 125, 5681−5692. DOI: 10.1021/acs.jpca.1c03463¹⁶⁵
558.	Z. Zhang, J. B. Stückrath, S. Grimme, and A. Gansäuer, Titanocene-Catalyzed [2+2] Cycloaddition of Bisenones and Comparison with Photoredox Catalysis and Established Methods, Angew. Chem. Int. Ed., (2021), 60, 14339−14344. DOI: 10.1002/anie.202102739¹⁶⁶
557.	S. A. Schreckenbach, J. S. M. Anderson, J., S. Grimme, M. J. Simpson,and K. J. Jobst, Predicting the Mass Spectra of Environmental Pollutants Using Computational Chemistry: A Case Study and Critical Evaluation, J. Am. Soc. Mass Spectrom., (2021), 32, 1508−1518. DOI: 10.1021/jasms.1c00078¹⁶⁷
556.	J.-M. Mewes, A. Hansen and S. Grimme, Comment on “The Nature of Chalcogen-Bonding-Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite-Temperature Effects Restores the Agreement Between Experiment and Theory, Angew. Chem. Int. Ed., (2021), 60, 13144−13149. DOI: 10.1002/anie.202102679¹⁶⁸
555.	S. Spicher, E. Caldeweyher, A. Hansen and S. Grimme, Benchmarking London dispersion corrected density functional theory for noncovalent ion–π interactions, Phys. Chem. Chem. Phys., (2021), 23, 11635−11648. DOI: 10.1039/d1cp01333e¹⁶⁹
554.	S. Grimme, F. Bohle, A. Hansen, P. Pracht, S. Spicher, and M. Stahn, Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules, J. Phys. Chem. A, (2021), 125, 4039−4054. DOI: 10.1021/acs.jpca.1c00971¹⁷⁰
553.	P. Pracht and S. Grimme, Calculation of absolute molecular entropies and heat capacities made simple, Chem. Sci., (2021), 12, 6551−6568. DOI: 10.1039/d1sc00621e¹⁷¹
552.	M. de Wergifosse and S. Grimme, Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties, J. Phys. Chem. A, (2021), 125, 3841−3851. DOI: 10.1021/acs.jpca.1c02362¹⁷²
551.	M. Hermann, D. Wassy, J. Kohn, P. Seitz, M. U. Betschart, S. Grimme, and B. Esser, Chiral Dibenzopentalene-Based Conjugated Nanohoops through Stereoselective Synthesis, Angew. Chem. Int. Ed., (2021), 60, 10680−10689. DOI: 10.1002/anie.202016968¹⁷³
550.	Z.-W. Qu, H. Zhu, and S. Grimme, Mechanistic Insights for Nitromethane Activation into Reactive Nitrogenating Reagents, ChemCatChem, (2021), 13, 2132−2137. DOI: 10.1002/cctc.202100086¹⁷⁴
549.	H. B. Vibbert, H. Neugebauer, J. R. Norton, A. Hansen, M. Bursch, and S. Grimme, Hydrogen atom transfer rates from Tp-containing metal-hydrides to trityl radicals, Can. J. Chem., (2021), 99, 216−220. DOI: 10.1139/cjc-2020-0392¹⁷⁵
548.	N. Fleck, C. Heubach, T. Hett, S. Spicher, S. Grimme, and O. Schiemann, Ox-SLIM: Synthesis of and Site-Specific Labelling with a Highly Hydrophilic Trityl Spin Label, Chem. Eur. J., (2021), 27, 5292−5297. DOI: 10.1002/chem.202100013¹⁷⁶
547.	S. Spicher and S. Grimme, Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics, J. Chem. Theory Comput., (2021), 17, 1701−1714. DOI: 10.1021/acs.jctc.0c01306¹⁷⁷
546.	M. Bursch, L. Kunze, A. M. Vibhute, A. Hansen, K. M. Sureshan, P. G. Jones, S. Grimme, and D. B. Werz, Quantification of Noncovalent Interactions in Azide–Pnictogen, –Chalcogen, and –Halogen Contacts, Chem. Eur. J., (2021), 27, 4627−4639. DOI: 10.1002/chem.202004525¹⁷⁸
545.	M. Xu, Z.-W. Qu, S. Grimme, and D. W. Stephan, Lithium Dicyclohexylamide in Transition-Metal-Free Fischer−Tropsch Chemistry, J. Am. Chem. Soc., (2021), 143, 634−638. DOI: 10.1021/jacs.0c11482¹⁷⁹
544.	P. Funk, R. B. Richrath, F. Bohle, S. Grimme, and A. Gansäuer, Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom-Economy by Titanocene(III) Catalysis, Angew. Chem. Int. Ed., (2021), 60, 5482−5488. DOI: 10.1002/anie.202013561¹⁸⁰
543.	C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, Extended tight-binding quantum chemistry methods, WIREs Comput. Mol. Sci., (2021), 11, e1493. DOI: 10.1002/wcms.1493 ¹⁸¹
542.	S. Grimme, A. Hansen, S. Ehlert, and J.-M. Mewes, r²SCAN-3c: A “Swiss army knife” composite electronic-structure method, J. Chem. Phys., (2021), 154, 064103. DOI: 10.1063/5.0040021¹⁸²
541.	T. Salthammer, F. Monegel, N. Schulz, E. Uhde, S. Grimme, J. Seibert, U. Hohm, and W.-U. Palm, Sensory Perception of Non-Deuterated and Deuterated Organic Compounds, Chem. Eur. J., (2021), 27, 1046−1056. DOI: 10.1002/chem.202003754¹⁸³
540.	M. Bursch, T. Gasevic, J. B. Stückrath, and S. Grimme, Comprehensive Benchmark Study on the Calculation of ²⁹Si NMR Chemical Shifts, Inorg. Chem., (2021), 60, 272−285. DOI: 10.1021/acs.inorgchem.0c02907¹⁸⁴
539.	M. Bursch, A. Hansen, P. Pracht, J. T. Kohn, S. Grimme, Theoretical study on conformational energies of transition metal complexes, Phys. Chem. Chem. Phys., (2021), 23, 287−299. DOI: 10.1039/d0cp04696e¹⁸⁵

Top

2020

538.	E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme, Extension and evaluation of the D4 London-dispersion model for periodic systems, Phys. Chem. Chem. Phys., (2020), 22, 8499−8512. DOI: 10.1039/D0CP00502A¹⁸⁶
537.	Z.-W. Qu, H. Zhu, and S. Grimme, Mechanistic Insights for Aniline-Catalyzed Halogenation Reactions, ChemCatChem, (2020), 12, 5369−5373. DOI: 10.1002/cctc.202000981¹⁸⁷
536.	S. Spicher, M. Bursch, and S. Grimme, Efficient Calculation of Small Molecule Binding in Metal−Organic Frameworks and Porous Organic Cages, J. Phys. Chem. C , (2020), 124, 27529−27541287. DOI: 10.1021/acs.jpcc.0c08617¹⁸⁸
535.	Z.-W. Qu, H. Zhu, S. Grimme, Mechanistic Insights for Iodane Mediated Aromatic Halogenation Reactions, ChemCatChem (2020), 12, 6186−6190. DOI:10.1002/cctc.202001392 ¹⁸⁹
534.	S. Spicher, D. Abdullin, S. Grimme, O. Schiemann, Modeling of spin–spin distance distributions for nitroxide labeled biomacromolecules, Phys. Chem. Chem. Phys. (2020), 22, 24282−24290. DOI:10.1039/d0cp04920d¹⁹⁰
533.	M. de Wergifosse and S. Grimme, A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties, J. Chem. Theory Comput. (2020), 16, 7709−7720. DOI:10.1021/acs.jctc.0c00990¹⁹¹
532.	P. Pracht, D. F. Grant, and S. Grimme, Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra, J. Chem. Theory Comput. (2020), 16, 7044−7060. DOI:10.1021/acs.jctc.0c00877¹⁹²
531.	I. Georg, M. Bursch, J. B. Stückrath, E. Alig, M. Bolte, H.-W. Lerner, S. Grimme, and M. Wagner, Building up Strain in One Step: Synthesis of an Edge-Fused Double Silacyclobutene from an Extensively Trichlorosilylated Butadiene Dianion, Angew. Chem. Int. Ed. (2020), 59, 16181−16187. DOI:10.1021/acs.jctc.0c00877¹⁹²
530.	H. Neugebauer, F. Bohle, M. Bursch, A. Hansen, S. Grimme, Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods, J. Phys. Chem. A (2020), 124, 7166−7176. DOI:10.1021/acs.jpca.0c05052 ¹⁹³
529.	S. Spicher, S. Grimme, Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems, Angew. Chem. Int. Ed. (2020), 59, 15665–15673. DOI: 10.1002/anie.202004239¹⁹⁴
528.	M. de Wergifosse, J. Seibert, S. Grimme, Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation, J. Chem. Phys. (2020), 153, 084116. DOI: 10.1063/5.0020543 ¹⁹⁵
527.	S. Spicher, S. Grimme, Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules, J. Phys. Chem. Lett. (2020), 11, 6606−6611. DOI: 10.1021/acs.jpclett.0c01930¹⁹⁶
526.	S. A. Katsyuba, S. Spicher, T. P. Gerasimova, S. Grimme, Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems, J. Phys. Chem. B (2020), 124, 6664−6670. DOI: 10.1021/acs.jpcb.0c05857¹⁹⁷
525.	A. S. Scholz, J. G. Massoth, M. Bursch, J.-M. Mewes, T. Hetzke, B. Wolf, M. Bolte, H.-W. Lerner, S. Grimme, M. Wagner, BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction, J. Am. Chem. Soc. (2020), 142, 11072−11083. DOI: 10.1021/jacs.0c03118¹⁹⁸
524.	Z.-W. Qu, H. Zhu, S. A. Katsyuba, V. L. Mamedova, V. A. Mamedov, S. Grimme, Acid-Catalyzed Rearrangements of 3-Aryloxirane-2-Carboxamides: Novel DFT Mechanistic Insights, ChemistryOpen (2020), 9, 743-747. DOI: 10.1002/open.202000110 ¹⁹⁹
523.	D. Jansen, J. Gramüller, F. Niemeyer, T. Schaller, M. C. Letzel, S. Grimme, H. Zhu, R. M. Gschwind, J Niemeyer, What is the role of acid–acid interactions in asymmetric phosphoric acid organocatalysis? A detailed mechanistic study using interlocked and non-interlocked catalysts, Chem. Sci. (2020), 11, 4381-4390. DOI: 10.1039/d0sc01026j²⁰⁰
522.	Z.-W. Qu, H. Zhu, S. Grimme, Frustrated Lewis Pair Catalyzed Reduction of Carbon Dioxide Using Hydroboranes: New DFT Mechanistic Insights, ChemCatChem (2020), 12, 3656–3660. DOI: 10.1002/cctc.202000604²⁰¹
521.	N. Pairault, H. Zhu, D. Jansen, A. Huber, C. G. Daniliuc, S. Grimme, J. Niemeyer, Heterobifunctional Rotaxanes for Asymmetric Catalysis, Angew. Chem. Int. Ed. (2020), 59, 5102-5107. DOI: 10.1002/anie.201913781 ²⁰²
520.	L. Volbach, N. Struch, F. Bohle, F. Topić, G. Schnakenburg, A. Schneider, K. Rissanen, S. Grimme, A. Lützen, Influencing the Self-Sorting Behavior of [2.2]Paracyclophane- Based Ligands by Introducing Isostructural Binding Motifs, Chem. Eur. J. (2020), 26, 3335-3347. DOI: 10.1002/chem.201905070 ²⁰³
519.	T. A. Schaub, E. A. Prantl, J. Kohn, M. Bursch, C. R. Marshall, E. J. Leonhardt, T. C. Lovell, L. N. Zakharov, C. K. Brozek, S. R. Waldvogel, S. Grimme, R. Jasti, Exploration of the Solid-State Sorption Properties of Shape-Persistent Macrocyclic Nanocarbons as Bulk Materials and Small Aggregates, J. Am. Chem. Soc. (2020), 142, 8763-8775. DOI: 10.1021/jacs.0c01117 ²⁰⁴
518.	S. Schmitz, J. Seibert, K. Ostermeir, A. Hansen, A. H. Göller, S. Grimme, Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures, J. Phys. Chem. B (2020), 124, 3636-3646. DOI: 10.1021/acs.jpcb.0c00549 ²⁰⁵
517.	H. C. Gottschalk, A. Poblotzki, M. Fatima, D. A. Obenchain, C. Pérez, J. Antony, A. A. Auer, L. Baptista, D. M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M. E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W. A. Kopp, M. Krasowska, L. C. Kröger, K. Leonhard, M. M. Al-Mogren, H. Mouhib, F. Neese, M. N. Pereira, M. Prakash, I. S. Ulusoy, R. A. Mata, M. A. Suhm, Melanie Schnell, The first microsolvation step for furans: New experiments and benchmarking strategies, J. Chem. Phys. (2020), 152, 164303. DOI: 10.1063/5.0004465²⁰⁶
516.	P. Pracht, F. Bohle, S. Grimme, Automated exploration of the low-energy chemical space with fast quantum chemical methods, Phys.Chem.Chem.Phys. (2020), 22, 7169–7192. DOI: 10.1039/c9cp06869d ²⁰⁷
515.	J. Seibert, B. Champagne, S. Grimme, M. de Wergifosse, Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A, J. Phys. Chem. B (2020), 124, 2568–2578. DOI: 10.1021/acs.jpcb.0c00643 ²⁰⁸
514.	S. Dohm, M. Bursch, A. Hansen, S. Grimme, Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods,J. Chem. Theory Comput. (2020), 16, 2002–2012. DOI: 10.1021/acs.jctc.9b01266 ²⁰⁹

Top

2019

513.	D. Abdullin, H. Matsuoka, M. Yulikov, N. Fleck, C. Klein, S. Spicher, G. Hagelueken, Stefan Grimme, A. Lützen, O. Schiemann, Pulsed EPR Dipolar Spectroscopy under the Breakdown of the High-Field Approximation: The High-Spin Iron(III) Case, Chem. Eur. J. (2019), 25, 8820–8828. DOI: 10.1002/chem.201900977 ²¹⁰
512.	G. Kumar, Z.-W. Qu, S. Ghosh, S. Grimme, I. Chatterjee, Boron Lewis Acid-Catalyzed Regioselective Hydrothiolation of Conjugated Dienes with Thiols, ACS Catal. (2019), 9, 11627–11633. DOI: 10.1021/acscatal.9b04647 ²¹¹
511.	J. L. Kuo, T. Gunasekara, A. Hansen, H. B. Vibbert, F. Bohle, J. R. Norton, S. Grimme, P. J. Quinlivan, Thermodynamics of H⁺/H^•/H⁻/e⁻ Transfer from [CpV(CO)₃H]−: Comparisons to the Isoelectronic CpCr(CO)₃H, Organometallics (2019), 38, 4319−4328. DOI: 10.1021/acs.organomet.9b00586 ²¹²
510.	Q. Wu, A. Roy, E. Irran, Z.-W. Qu, S. Grimme, H. F. T. Klare, M. Oestreich, Catalytic Difunctionali2zation of Unactivated Alkenes with Unreactive Hexamethyldisilane through Regeneration of Silylium Ions, Angew. Chem. Int. Ed. (2019), 58, 17307–17311. DOI: 10.1002/anie.201911282 ²¹³
509.	D. Abdullin, P. Brehm, N. Fleck, S. Spicher, S. Grimme, O. Schiemann, Pulsed EPR Dipolar Spectroscopy on Spin Pairs with one Highly Anisotropic Spin Center: The Low-Spin Fe^III Case, Chem. Eur. J. (2019), 25, 14388–14398. DOI: 10.1002/chem.201902908 ²¹⁴
508.	M. de Wergifosse, J. Seibert, B. Champagne, S. Grimme, Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study, J. Phys. Chem. A (2019), 123, 9828−9839. DOI: 10.1021/acs.jpca.9b08474 ²¹⁵
507.	F. Bohle, S. Grimme, Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle, J. Serb. Chem. Soc. (2019), 84, 837-844. DOI: 10.2298/JSC190701079B ²¹⁶
506.	J. D. Queen, M. Bursch, J. Seibert, L. R. Maurer, B. D. Ellis, J. C. Fettinger, S. Grimme, P. P. Power, Isolation and Computational Studies of a Series of Terphenyl Substituted Diplumbynes with Ligand Dependent Lead−Lead Multiple-Bonding Character, J. Am. Chem. Soc. (2019), 141, 14370-14383. DOI: 10.1021/jacs.9b07072 ²¹⁷
505.	J. Koopman , S. Grimme, Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods, ACS Omega (2019), 4, 15120-15133. DOI: 10.1021/acsomega.9b02011²¹⁸
504.	Z.-W. Qu, H. Zhu, S. Grimme, Acylation Reactions of Dibenzo-7-phosphanorbornadiene: DFT Mechanistic Insights, ChemistryOpen (2019), 8, 807-810. DOI: 10.1002/open.201900176 ²¹⁹
503.	L. Trombach, S. Ehlert, S. Grimme, P. Schwerdtfeger, J.-M. Mewes, Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory, Phys.Chem.Chem.Phys. (2019), 21, 18048-18058. DOI: 10.1039/c9cp02455g ²²⁰
502.	H. Zhu, Z.-W. Qu, S. Grimme, Borane-Catalyzed Hydrogenation of Tertiary Amides Activated by Oxalyl Chloride: DFT Mechanistic Insights, Eur. J. Org. Chem. (2019), 2019, 4609-4612. DOI: 10.1002/ejoc.201900827 ²²¹
501.	S. Grimme, Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations, J. Chem. Theory Comput. (2019), 15, 2847-2862. DOI: 10.1021/acs.jctc.9b00143 ²²²
500.	E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, S. Grimme, A generally applicable atomic-charge dependent London dispersion correction, J. Chem. Phys. (2019), 150, 154122. DOI: 10.1063/1.5090222 ²²³
499.	M. Bursch, H. Neugebauer, S. Grimme, Structure Optimisation of Large Transition-Metal Complexes with Extended Tight-Binding Methods, Angew. Chem. Int. Ed. (2019), 58, 11078-11087. DOI: 10.1002/anie.201904021 ²²⁴
498.	M. de Wergifosse, C. Bannwarth, S. Grimme, A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals, J. Phys. Chem. A (2019), 123, 5815-5825. DOI: 10.1021/acs.jpca.9b03176 ²²⁵
497.	D. Marx, G. Schnakenburg, S. Grimme, C. E. Müller, Structural and Conformational Studies on Carboxamides of 5,6-Diaminouracils-Precursors of Biologically Active Xanthine Derivatives, Molecules (2019), 24, 2168. DOI: 10.3390/molecules24112168 ²²⁶
496.	H. Zhu, Z.-W. Qu, S. Grimme, Reduction of Phosphine Oxide by Using Chlorination Reagents and Dihydrogen: DFT Mechanistic Insights, Chem. Eur. J. (2019), 25, 4670-4672. DOI: 10.1002/chem.201900379 ²²⁷
495.	S. A. Katsyuba, E. E. Zvereva, S. Grimme, Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method, J. Phys. Chem. A (2019), 123, 3802-3808. DOI: 10.1021/acs.jpca.9b01688 ²²⁸
494.	S. Oswald, N. A. Seifert, F. Bohle, M. Gawrilow, S. Grimme, W. Jäger, Y. Xu, M. A. Suhm, The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi-Messenger Study, Angew. Chem. Int. Ed. (2019), 58, 5080-5084. DOI: 10.1002/anie.201813881 ²²⁹
493.	D. Abdullin, N. Fleck, C. Klein, P. Brehm, S. Spicher, Arne Lützen, S. Grimme, O. Schiemann Synthesis of μ2-Oxo-Bridged Iron(III) Tetraphenylporphyrin–Spacer–Nitroxide Dimers and their Structural and Dynamics Characterization by using EPR and MD Simulations, Chem. Eur. J. (2019), 25, 2586-2596 DOI: 10.1002/chem.201805016 ²³⁰
492.	C. Bannwarth, S. Ehlert, S. Grimme, GFN2-xTB - An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions, J. Chem. Theory Comput. (2019), 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 ²³¹
491.	M. de Wergifosse, S. Grimme, Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra, J. Chem. Phys. (2019), 150, 094112 DOI: 10.1063/1.5080199 ²³²
490.	T. Gunasekara, G. P. Abramo, A. Hansen, H. Neugebauer, M. Bursch, S. Grimme, J. R. Norton, TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C₅Ph₅)Cr(CO)₃H and a Trityl Radical, J. Am. Chem. Soc. (2019), 141, 1882-1886. DOI: 10.1021/jacs.8b12892 ²³³
489.	A. K. Lemmens, S. Gruet, A. L. Steber, J. Antony, S. Grimme, M. Schnell, A. M. Rijs, Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene, Phys. Chem. Chem. Phys. (2019), 21, 3414-3422. DOI: 10.1039/c8cp04480e ²³⁴
488.	M. Baskin, H. Zhu, Z.-W. Qu, J. H. Chill, S. Grimme, G. Maayan, Folding of unstructured peptoids and formation of hetero-bimetallic peptoid complexes upon sidechain-to-metal coordination, Chem. Sci. (2019), 10, 620-632. DOI: 10.1039/c8sc03616k ²³⁵
487.	X. Jie, C. G. Daniliuc, R. Knitsch, M. R. Hansen, H. Eckert, S. Ehlert, S. Grimme, G. Kehr, G. Erker, Aggregation Behavior of a Six-Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System, Angew. Chem. Int. Ed. (2019), 58, 882-886. DOI: 10.1002/anie.201811873 ²³⁶
486.	M. Bursch, E. Caldeweyher, A. Hansen, H. Neugebauer, S. Ehlert, S. Grimme, Understanding and Quantifying London Dispersion Effects in Organometallic Complexes, Acc. Chem. Res. (2019), 52, 258-266. DOI: 10.1021/acs.accounts.8b00505 ²³⁷
485.	J. Seibert, J. Pisarek, S. Schmitz, C. Bannwarth, S. Grimme, Extension of the element parameter set for ultrafast excitation spectra calculation (sTDA-xTB), Mol. Phys. (2019), 117, 1104-1116. DOI: 10.1080/00268976.2018.1510141 ²³⁸

Top

2018

484.	A. F. G. Maier, S. Tussing, H. Zhu, G. Wicker, P. Tzvetkova, U. Flörke, C. G. Daniliuc, S. Grimme, and J. Paradies, Borane-Catalyzed Synthesis of Quinolines Bearing Tetrasubstituted Stereocenters by Hydride Abstraction-Induced Electrocyclization, Chem. Eur. J. (2018), 24, 16287−16291. DOI: 10.1002/chem.201804777²³⁹
483.	R. Hahn, F. Bohle, W. Fang, A. Walther, S. Grimme, B. Esser, Raising the Bar in Aromatic Donor−Acceptor Interactions with Cyclic Trinuclear Gold(I) Complexes as Strong π‑Donors, J. Am. Chem. Soc. (2018), 140, 17932−17944. DOI: 10.1021/jacs.8b08823 ²⁴⁰
482.	P. Pracht, R. Wilcken, A. Udvarhelyi, S. Rodde, S. Grimme, High accuracy quantum‑chemistry‑based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge, J. Comput. Aided Mol. Des. (2018), 32, 1139–1149. DOI: 10.1007/s10822-018-0145-7 ²⁴¹
481.	Y.-Q. Zhang, F. Bohle, R. Bleith, G. Schnakenburg, S. Grimme, A. Gansäuer, Synthesis of 1,3-Amino Alcohols by Hydroxy-Directed Aziridination and Aziridine Hydrosilylation, Angew. Chem. Int. Ed. (2018), 57, 13528-13532. DOI: 10.1002/anie.201808034 ²⁴²
480.	I. Georg, J. Teichmann, M. Bursch, J. Tillmann, B. Endeward, M. Bolte, H.-W. Lerner, S. Grimme, M. Wagner, Exhaustively Trichlorosilylated C₁ and C₂ Building Blocks: Beyond the Müller−Rochow Direct Process, J. Am. Chem. Soc. (2018), 140, 9696-9708. DOI: 10.1021/jacs.8b05950 ²⁴³
479.	A. J. Stepen, M. Bursch, S. Grimme, D. W. Stephan, J. Paradies, Electrophilic Phosphonium Cation-Mediated Phosphane Oxide Reduction Using Oxalyl Chloride and Hydrogen, Angew. Chem. Int. Ed. (2018), 57,15253-15256. DOI: 10.1002/anie.201809275 ²⁴⁴
478.	J. R. Sorg, T. Wehner, P. R. Matthes, R. Sure, S. Grimme, J. Heine, K. Müller-Buschbaum, Bismuth as a versatile cation for luminescence in coordination polymers from BiX₃/4,4’-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides, Dalton Trans. (2018), 47, 7669-7681. DOI: 10.1039/c8dt00642c ²⁴⁵
477.	X. Zhang, W. Li, L. Feng, X. Chen, A. Hansen, S. Grimme, S. Fortier, D.-C. Sergentu, T. J. Duignan, J. Autschbach, S. Wang, Y. Wang, G. Velkos, A. A. Popov, N. Aghdassi, S. Duhm, X. Li, J. Li, L. Echegoyen, W. H. E. Schwarz, N. Chen, A diuranium carbide cluster stabilized inside a C₈₀ fullerene cage, Nat. Commun. (2018), 9, 2753. DOI: 10.1038/s41467-018-05210-8 ²⁴⁶
476.	M. de Wergifosse, S. Grimme, Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability, J. Chem. Phys. (2018), 149, 024108. DOI: 10.1063/1.5037665 ²⁴⁷
475.	L. Omann, Z.-W. Qu, E. Irran, H. F. T. Klare, S. Grimme, M. Oestreich, Electrophilic Formylation of Arenes by Silylium Ion Mediated Activation of Carbon Monoxide, Angew. Chem. Int. Ed. (2018), 57, 8301-8305. DOI: 10.1002/anie.201803181 ²⁴⁸
474.	M. L. McCrea-Hendrick, M. Bursch, K. L. Gullett, L. R. Maurer, J. C. Fettinger, S. Grimme, P. P. Power, Counterintuitive Interligand Angles in the Diaryls E{C₆H₃‑2,6-(C₆H₂‑2,4,6‑ⁱPr₃)₂}₂ (E = Ge, Sn, or Pb) and Related Species: The Role of London Dispersion Forces, Organometallics (2018), 37, 2075−2085. DOI: 10.1021/acs.organomet.8b00225 ²⁴⁹
473.	L. Wang, G. Kehr, C. G. Daniliuc, M Brinkkötter, T. Wiegand, A.-L. Wübker, H. Eckert, L. Liu, J. G. Brandenburg, S. Grimme, G. Erker, Solid state frustrated Lewis pair chemistry, Chem. Sci. (2018), 9, 4859-4865 . DOI: 10.1039/c8sc01089g ²⁵⁰
472.	R. Hahn, F. Bohle, S. Kotte, T. J. Keller, S.-S. Jester, A. Hansen, S. Grimme, B. Esser, Donor–acceptor interactions between cyclic trinuclear pyridinate gold(I)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite, Chem. Sci. (2018), 9, 3477-3483. DOI: 10.1039/c7sc05355j ²⁵¹
471.	H. Malissa, R. Miller, D. L. Baird, S. Jamali, G. Joshi, M. Bursch, S. Grimme, J. van Tol, J. M. Lupton, C. Boehme, Revealing weak spin-orbit coupling effects on charge carriers in a π-conjugated polymer, Phys. Rev. B 97 (2018), 97, 161201(R). DOI: 10.1103/PhysRevB.97.161201 ²⁵²
470.	S. Grimme, P. R. Schreiner, Computational Chemistry: The Fate of Current Methods and Future Challenges, Angew. Chem. Int. Ed. (2018), 57, 4170– 4176. DOI: 10.1002/anie.201709943 ²⁵³
469.	S. Dohm, A. Hansen, M. Steinmetz, S. Grimme, M. P. Checinski, Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions, J. Chem. Theory Comput. (2018), 14, 2596−2608. DOI: 10.1021/acs.jctc.7b01183 ²⁵⁴
468.	J. G. Brandenburg, C. Bannwarth, A. Hansen, S. Grimme, B97-3c: A revised low-cost variant of the B97-D density functional method, J. Chem. Phys. (2018), 148, 064104. DOI: 10.1063/1.5012601 ²⁵⁵
467.	L. Wang, S. Dong, C. G. Daniliuc, L. Liu, S. Grimme, R. Knitsch, H. Eckert, M. R. Hansen, G. Kehr, G. Erker Formation of macrocyclic ring systems by carbonylation of trifunctional P/B/B frustrated Lewis pairs, Chem. Sci (2018), 9, 1544-1550. DOI: 10.1039/c7sc04394e²⁵⁶
466.	E. Perlt, P. Ray, A. Hansen, F. Malberg, S. Grimme, B. Kirchner Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies, J. Chem. Phys. (2018), 148, 193835. DOI: 10.1063/1.5013122²⁵⁷
465.	H. C. Gottschalk, A. Poblotzki, M. A. Suhm, M. M. Al-Mogren, J. Antony, A. A. Auer, L. Baptista, D. M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M. E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W. A. Kopp, L. C. Kröger, K. Leonhard, H. Mouhib, F. Neese, M. N. Pereira, I. S. Ulusoy, A. Wuttke, R. A. Mata, The furan microsolvation blind challenge for quantum chemical methods: First steps, J. Chem. Phys. (2018), 148, 014301. DOI: 10.1063/1.5009011 ²⁵⁸

Top

2017

464.	K. I. Assaf, M. Florea, J. Antony, N. M. Henriksen, J. Yin, A. Hansen, Z.-W. Qu, R. Sure, D. Klapstein, M. K. Gilson, S. Grimme, W. M. Nau, HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host−Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions, J. Phys. Chem. B (2017), 121, 11144−11162. DOI: 10.1021/acs.jpcb.7b09175²⁵⁹
463.	C. Tang, Q. Liang, A. R. Jupp, T. C. Johnstone, R. C. Neu, D. Song, S. Grimme, D. W. Stephan, 1,1-Hydroboration and a Borane Adduct of Diphenyldiazomethane: A Potential Prelude to FLP-N₂ Chemistry, Angew. Chem. Int. Ed. (2017), 56, 16588 –16592. DOI: 10.1002/anie.201710337 ²⁶⁰
462.	I. Mallov, A. J. Ruddy, H. Zhu, S. Grimme, D. W. Stephan, C-F Bond Activation by Silylium Cation/Phosphine Frustrated Lewis Pairs: Mono-Hydrodefluorination of PhCF₃, PhCF₂H and Ph₂CF₂, Chem. Eur. J. (2017), 23, 17692–17696. DOI: 10.1002/chem.201705276²⁶¹
461.	L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme, A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions, Phys. Chem. Chem. Phys. (2017), 19, 32184-32215. DOI: 10.1039/c7cp04913g ²⁶²
460.	A. A. Fokin, T. S. Zhuk, S. Blomeyer, C. Pérez, L. V. Chernish, A. E. Pashenko, J. Antony, Y. V. #2022Vishnevskiy, R. J. F. Berger, S. Grimme, C. Logemann, M. Schnell, N. W. Mitzel, P. R. Schreiner, Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers, J. Am. Chem. Soc. (2017), 139, 16696-16707. DOI: 10.1021/jacs.7b07884 ²⁶³
459.	S. Grimme, C. Bannwarth, S. Dohm, A. Hansen, J. Pisarek, P. Pracht, J. Seibert, F. Neese, Fully Automated Quantum-Chemistry-Based Computation of Spin–Spin-Coupled Nuclear Magnetic Resonance Spectra, Angew. Chem. Int. Ed. (2017), 56, 14763 –14769. DOI: 10.1002/anie.201708266²⁶⁴
458.	M. Bursch, A. Hansen, S. Grimme, Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method, Inorg. Chem. (2017), 56, 12485−12491. DOI: 10.1021/acs.inorgchem.7b01950 ²⁶⁵
457.	P. Pracht, C. A. Bauer, S. Grimme, Automated and Efficient Quantum Chemical Determination and Energetic Ranking of Molecular Protonation Sites, J. Comp. Chem. (2017), 38, 2618–2631. DOI: 10.1002/jcc.24922²⁶⁶
456.	Y.-Q. Zhang, E. Vogelsang, Z.-W. Qu, S. Grimme, A. Gansäuer, Titanocene-Catalyzed Radical Opening of N-Acylated Aziridines, Angew. Chem. Int. Ed. (2017), 56, 12654–12657. DOI: 10.1002/anie.201707673 ²⁶⁷
455.	D. Zell, V. Müller, U. Dhawa, M. Bursch, R. Rubio Presa, S. Grimme, L. Ackermann, Mild Cobalt(III)-Catalyzed Allylative C– F/C–H Functionalizations at Room Temperature, Chem. Eur. J. (2017), 23, 12145–12148. DOI: 10.1002/chem.201702528²⁶⁸
454.	I. D. Strelnik, E. I. Musina, S. N. Ignatieva, A. S. Balueva, T. P. Gerasimova, S. A. Katsyuba, D. B. Krivolapov, A. B. Dobrynin, C. Bannwarth, S. Grimme, I. E. Kolesnikov, A. A. Karasik, O. G. Sinyashin, Pyridyl Containing 1,5-Diaza-3,7-diphosphacyclooctanes as Bridging Ligands for Dinuclear Copper(I) Complexes, Z. Anorg. Allg. Chem. (2017), 643, 895-902. DOI: 10.1002/zaac.201700049 ²⁶⁹
453.	J. Teichmann, M. Bursch, B. Köstler, M. Bolte, H.-W. Lerner, S. Grimme, M. Wagner, Trapping Experiments on a Trichlorosilanide Anion: a Key Intermediate of Halogenosilane Chemistry, Inorg. Chem. (2017), 56, 8683-8688. DOI: 10.1021/acs.inorgchem.7b00216 ²⁷⁰
452.	F. A. Tsao, A. Sathaseevan, H. Zhu, S. Grimme, G. Erker, D. W. Stephan, Stoichiometric and catalytic isomerization of alkenylboranes using bulky Lewis bases, Chem. Commun. (2017), 53, 9458-9461. DOI: 10.1039/c7cc04904h ²⁷¹
451.	D. Zell, M. Bursch, V. Müller, S. Grimme, L. Ackermann, Full Selectivity Control in Cobalt(III)-Catalyzed C-H Alkylations by Switching of the C-H Activation Mechanism, Angew. Chem. Int. Ed. (2017), 56, 10378-10382. DOI: 10.1002/anie.201704196 ²⁷²
450.	R. Mitra, H. Zhu, S. Grimme, J. Niemeyer, Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid, Angew. Chem. Int. Ed. (2017), 56, 11456-11459. DOI: 10.1002/anie.201704647 ²⁷³
449.	A. Jarzebski, C. Tenten, C. Bannwarth, G. Schnakenburg, S. Grimme, Arne Lützen, Diastereoselective Self-Assembly of a Neutral Dinuclear Double-Stranded Zinc(II) Helicate via Narcissistic Self-Sorting, Chem. Eur. J. (2017), 23, 12380-12386. DOI: 10.1002/chem.201702125 ²⁷⁴
448.	T. Heurich, Z.-W. Qu, G. Schnakenburg, Y. NejatyJahromy, O. Schiemann, S. Grimme, R. Streubel, Chemistry of Thermally Generated Transient Phosphanoxyl Complexes, Organometallics (2017), 36, 2877-2883. DOI: 10.1021/acs.organomet.7b00347 ²⁷⁵
447.	J. Seibert, C. Bannwarth, S. Grimme, Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation, J. Am. Chem. Soc. (2017), 139, 11682-11685. DOI: 10.1021/jacs.7b05833 ²⁷⁶
446.	Y.-Q. Zhang, C. Poppel, A. Panfilova, F. Bohle, S. Grimme, A. Gansäuer, SN₂ Reactions at Tertiary Carbon Centers in Epoxides, Angew. Chem. Int. Ed. (2017), 56, 9719-9722. DOI: 10.1002/anie.201702882 ²⁷⁷
445.	L. Liu, J. G. Brandenburg, S. Grimme, On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights, Phil. Trans. R. Soc. A (2017), 375, 20170006. DOI: 10.1098/rsta.2017.0006 ²⁷⁸
444.	E. Caldeweyher, C. Bannwarth, S. Grimme, Extension of the D3 dispersion coefficient model, J. Chem. Phys. (2017), 147, 034112. DOI: 10.1063/1.4993215 ²⁷⁹
443.	S. Grimme, C. Bannwarth, E. Caldeweyher, J. Pisarek, A. Hansen, A general intermolecular force field based on tight-binding quantum chemical calculations, J. Chem. Phys. (2017), 147, 161708. DOI: 10.1063/1.4991798 ²⁸⁰
442.	D. Zell, U. Dhawa, V. Müller, M. Bursch, S. Grimme, L. Ackermann, C−F/C−H Functionalization by Manganese(I) Catalysis: Expedient (Per)Fluoro-Allylations and Alkenylations, ACS Catal. (2017), 7, 4209−4213. DOI: 10.1021/acscatal.7b01208 ²⁸¹
441.	M. Engeser, C. Mundt, C. Bauer, S. Grimme, N-Methylimidazolidin-4-one organocatalysts: gas-phase fragmentations of radical cations by experiment and theory, J. Mass Spectrom. (2017), 52, 452–458. DOI: 10.1002/jms.3948 ²⁸²
440.	C. Werlé, S. Dohm, C. Bailly, L. Karmazin, L. Ricard, N. Sieffert, M. Pfeffer, A. Hansen, S. Grimme, J.-P. Djukic, trans–cis C–Pd–C rearrangement in hemichelates, Dalton Trans. (2017), 46, 8125-8137. DOI: 10.1039/c7dt00872d ²⁸³
439.	V. Ásgeirsson, C. A. Bauer, S. Grimme, Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules, Chem. Sci. (2017), 8, 4879-4895. DOI: 10.1039/c7sc00601b ²⁸⁴
438.	S. Rösel, H. Quanz, C. Logemann, J. Becker, E. Mossou, L. Cañadillas-Delgado, E. Caldeweyher, S. Grimme, P. R. Schreiner, London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact, J. Am. Chem. Soc. (2017), 139, 7428-7431. DOI: 10.1021/jacs.7b01879 ²⁸⁵
437.	R. Sure, A. Hansen, P. Schwerdtfeger, S. Grimme, Comprehensive theoretical study of all 1812 C₆₀ isomers, Phys. Chem. Chem. Phys. (2017), 19, 14296-14305. DOI: 10.1039/c7cp00735c ²⁸⁶
436.	K. L. Bamford, L. E. Longobardi, L. Liu, S. Grimme, D. W. Stephan, FLP reduction and hydroboration of phenanthrene o-iminoquinones and α-diimines, Dalton Trans. (2017), 46, 5308-5319. DOI: 10.1039/c7dt01024a ²⁸⁷
435.	T. A. Schaub, R. Sure, F. Hampel, S. Grimme, M. Kivala, Quantum Chemical Dissection of the Shortest P=O···I Halogen Bond: The Decisive Role of Crystal Packing Effects, Chem. Eur. J. (2017), 23, 5687-5691. DOI: 10.1002/chem.201701234 ²⁸⁸
434.	Z. Jian, G. Kehr, C. G. Daniliuc, B. Wibbeling, T. Wiegand, M. Siedow, H. Eckert, M. Bursch, S. Grimme, G. Erker, CO-Reduction Chemistry: Reaction of a CO-Derived Formylhydridoborate with Carbon Monoxide, with Carbon Dioxide, and with Dihydrogen, J. Am. Chem. Soc. (2017), 139, 6474-6483. DOI: 10.1021/jacs.7b02548 ²⁸⁹
433.	S. Grimme, C. Bannwarth, P. Shushkov, A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86), J. Chem. Theory Comput. (2017), 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 ²⁹⁰
432.	L. Tebben, C. Mück-Lichtenfeld, Gustavo Fernández, S. Grimme, Armido Studer, From Additivity to Cooperativity in Chemistry: Can Cooperativity Be Measured?, Chem. Eur. J. (2017), 23, 5864-5873. DOI: 10.1002/chem.201604651 ²⁹¹
431.	C. A. Bauer, A. Hansen, S. Grimme, The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure, Chem. Eur. J. (2017), 23, 6150-6164. DOI: 10.1002/chem.201604682 ²⁹²
430.	S. Ehrlich, A. H. Göller, S. Grimme, Towards full Quantum-Mechanics-based Protein–Ligand Binding Affinities, ChemPhysChem (2017), 18, 898-905. DOI: 10.1002/cphc.201700082 ²⁹³
429.	L. E. Longobardi, P. Zatsepin, R. Korol, L. Liu, S. Grimme, D. W. Stephan, Reactions of Boron-Derived Radicals with Nucleophiles, J. Am. Chem. Soc. (2017), 139, 426-435. DOI: 10.1021/jacs.6b11190 ²⁹⁴
428.	N. Struch, C. Bannwarth, T. K. Ronson, Y. Lorenz, B. Mienert, N. Wagner, M. Engeser, E. Bill, R. Puttreddy, K. Rissanen, J. Beck, S. Grimme, J. R. Nitschke, A. Lützen, An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin-Crossover Behavior, Angew. Chem. Int. Ed. (2017), 56, 4930-4935. DOI: 10.1002/anie.201700832 ²⁹⁵
427.	K.-Y. Ye, M. Bursch, Z.-W. Qu, C. G. Daniliuc, S. Grimme, G. Kehr, G. Erker, Reversible formylborane/SO₂ coupling at a frustrated Lewis pair framework, Chem. Commun. (2017), 53, 633-635. DOI: 10.1039/c6cc07071j ²⁹⁶
426.	T. I. Burganov, N. A. Zhukova, V. A. Mamedov, C. Bannwarth, S. Grimme, S. A. Katsyuba, Benzimidazolylquinoxalines: novel fluorophores with tuneable sensitivity to solvent effects, Phys. Chem. Chem. Phys. (2017), 19, 6095-6104. DOI: 10.1039/c6cp06658e ²⁹⁷

Top

2016

425.	S. Frömel, C. G. Daniliuc, C. Bannwarth, S. Grimme, K. Bussmann, G. Kehr, G. Erker, Indirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pair, Dalton Trans. (2016), 45, 19230-19233. DOI: 10.1039/c6dt04206f ²⁹⁸
424.	T. Heurich, V. Nesterov, G. Schnakenburg, Z.-W. Qu, S. Grimme, K. Hazin, D. P. Gates, M. Engeser, R. Streubel, Strong Evidence of a Phosphanoxyl Complex: Formation, Bonding, and Reactivity of Ligated Phosphorus Analogues of Nitroxides, Angew. Chem. Int. Ed. (2016), 55, 14439-14443. DOI: 10.1002/anie.201608169 ²⁹⁹
423.	A. C. McQuilken, Q. Minh Dao, A. J. P. Cardenas, J. A. Bertke, S. Grimme, T. H. Warren, A Frustrated and Confused Lewis Pair, Angew. Chem. Int. Ed. (2016), 55, 14335-14339. DOI: 10.1002/anie.201608968 ³⁰⁰
422.	W. Ratzke, L. Schmitt, H. Matsuoka, C. Bannwarth, M. Retegan, S. Bange, P. Klemm, F. Neese, S. Grimme, O. Schiemann, J. M. Lupton, S. Höger, Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes, J. Phys. Chem. Lett. (2016), 7, 4802-4808. DOI: 10.1021/acs.jpclett.6b01907 ³⁰¹
421.	V. Ásgeirsson, C. A. Bauer, S. Grimme, Unimolecular decomposition pathways of negatively charged nitriles by ab initio molecular dynamics, Phys. Chem. Chem. Phys. (2016), 18, 31017-31026. DOI: 10.1039/c6cp06180j ³⁰²
420.	K.-Y. Ye, G. Kehr, C. G. Daniliuc, L. Liu, S. Grimme, G. Erker, Coupling of Carbon Monoxide with Nitrogen Monoxide at a Frustrated Lewis Pair Template, Angew. Chem. Int. Ed. (2016), 55, 9216-9219. DOI: 10.1002/anie.201603760 ³⁰³
419.	T. Özgün, K. Bergander, L. Liu, C. G. Daniliuc, S. Grimme, G. Kehr, G. Erker, A Frustrated Phosphane–Borane Lewis Pair and Hydrogen: A Kinetics Study, Chem. Eur. J. (2016), 22, 11958-11961. DOI: 10.1002/chem.201603050 ³⁰⁴
418.	A. F. G. Maier, S. Tussing, T. Schneider, U. Flörke, Z.-W. Qu, S. Grimme, J. Paradies, Frustrated Lewis Pair Catalyzed Dehydrogenative Oxidation of Indolines and Other Heterocycles, Angew. Chem. Int. Ed. (2016) 55, 12219-12223. DOI: 10.1002/anie.201606426 ³⁰⁵
417.	X. Tao, G. Kehr, X. Wang, C. G. Daniliuc, S. Grimme, G. Erker, Rapid Dihydrogen Cleavage by Persistent Nitroxide Radicals under Frustrated Lewis Pair Conditions, Chem. Eur. J. (2016), 22, 9504-9507. DOI: 10.1002/chem.201602058 ³⁰⁶
416.	T. Heurich, Z.-W. Qu, S. Nožinović, G. Schnakenburg, H. Matsuoka, S. Grimme, O. Schiemann, R. Streubel, Synthesis and Rearrangement of P-Nitroxyl-Substituted P^III and P^V Phosphanes: A Combined Experimental and Theoretical Case Study, Chem. Eur. J. (2016), 22, 10102-10110. DOI: 10.1002/chem.201504900 ³⁰⁷
415.	A. Lefranc, Z.-W. Qu, S. Grimme, M. Oestreich, Hydrogenation and Transfer Hydrogenation Promoted by Tethered Ru–S Complexes: From Cooperative Dihydrogen Activation to Hydride Abstraction/Proton Release from Dihydrogen Surrogates, Chem. Eur. J. (2016), 22, 10009-10016. DOI: 10.1002/chem.201600386 ³⁰⁸
414.	M. Hamdaoui, M. Ney, V. Sarda, L. Karmazin, C. Bailly, N. Sieffert, S. Dohm, A. Hansen, S. Grimme, J.-P. Djukic, Evidence of a Donor-Acceptor (Ir–H)→SiR₃ Interaction in a Trapped Ir(III) Silane Catalytic Intermediate, Organometallics (2016), 35, 2207-2223. DOI: 10.1021/acs.organomet.6b00248 ³⁰⁹
413.	S. Grimme, M. Steinmetz, A computationally efficient double hybrid density functional based on the random phase approximation, Phys. Chem. Chem. Phys. (2016), 18, 20926-20937. DOI: 10.1039/c5cp06600j ³¹⁰
412.	R. Sure, S. Grimme, Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods, Chem. Commun. (2016), 52, 9893-9896. DOI: 10.1039/c6cc03664c ³¹¹
411.	S. Grimme, C. Bannwarth, Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB), J. Chem. Phys. (2016), 145, 054103. DOI: 10.1063/1.4959605 ³¹²
410.	J. G. Brandenburg, S. Grimme, Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods, Acta Cryst. (2016), B72, 502-513. DOI: 10.1107/S2052520616007885 ³¹³
409.	A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, R. A. DiStasio Jr, A. Dzyabchenko, B. P. van Eijck, D. M. Elking, J. A. van den Ende, J. C. Facelli, M. B. Ferraro, L. Fusti-Molnar, C.-. Gatsiou, T. S. Gee, R. de Gelder, L. M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D. W. M. Hofmann, J. Hoja, R. K. Hylton, L. Iuzzolino, W. Jankiewicz, D. T. de Jong, J. Kendrick, N. J. J. de Klerk, H.-Y. Ko, L. N. Kuleshova, X. Li, S. Lohani, F. J. J. Leusen, A. M. Lund, J. Lv, Y. Ma, N. Marom, A. E. Masunov, P. McCabe, D. P. McMahon, H. Meekes, M. P. Metz, A. J. Misquitta, S. Mohamed, B. Monserrat, R. J. Needs, M. A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A. R. Oganov, A. M. Orendt, G. I. Pagola, C. C. Pantelides, C. J. Pickard, R. Podeszwa, L. S. Price, S. L. Price, A. Pulido, M. G. Read, K. Reuter, E. Schneider, C. Schober, G. P. Shields, P. Singh, I. J. Sugden, K. Szalewicz, C. R. Taylor, A. Tkatchenko, M. E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R. E. Watson, G. A. de Wijs, J. Yang, Q. Zhu, C. R. Grooma, Report on the sixth blind test of organic crystal structure prediction methods, Acta Cryst. (2016), B72, 439-459. DOI: 10.1107/S2052520616007447 ³¹⁴
408.	J. P. Gölz, Y. NejatyJahromy, M. Bauer, A. Muhammad, G. Schnakenburg, S. Grimme, O. Schiemann, D. Menche, Design, Synthesis, EPR-Studies and Conformational Bias of Novel Spin-Labeled DCC-Analogues for the Highly Regioselective Labeling of Aliphatic and Aromatic Carboxylic Acids, Chem. Eur. J. (2016), 22, 9591-9598. DOI: 10.1002/chem.201600528 ³¹⁵
407.	D. Schwarz G. Henriques, K. Zimmer, S. Klare, A. Meyer, E. Rojo-Wiechel, M. Bauer, R. Sure, S. Grimme, O. Schiemann, R. A. Flowers II, A. Gansäuer, Highly Active Titanocene Catalysts for Epoxide Hydrosilylation: Synthesis, Theory, Kinetics, EPR Spectroscopy, Angew. Chem. Int. Ed. (2016), 55, 7671-7675. DOI: 10.1002/anie.201601242 ³¹⁶
406.	M. Allan, K. Regeta, J. D. Gorfinkiel, Z. Mašín, S. Grimme, C. Bannwarth, Recent research directions in Fribourg: nuclear dynamics in resonances revealed by 2-dimensional EEL spectra, electron collisions with ionic liquids and electronic excitation of pyrimidine, Eur. Phys. J. D (2016), 70, 123. DOI: 10.1140/epjd/e2016-70153-2 ³¹⁷
405.	T. Wang, L. Liu, S. Grimme, C. G. Daniliuc, G. Kehr, G. Erker, Cyclic Amine/Borane Lewis Pairs by the Reaction of N,N-Diallylaniline with Lancaster´s H₂B-C₆F₅ Reagent, Chem. Asian J. (2016), 11, 1394-1399. DOI: 10.1002/asia.201600060 ³¹⁸
404.	M. Masnyk, A. Butkiewicz, M. Górecki, R. Luboradzki, C. Bannwarth, S. Grimme, J. Frelek, Synthesis and Comprehensive Structural and Chiroptical Characterization of Enones Derived from (–)-α-Santonin by Experiment and Theory, J. Org. Chem. (2016), 81, 4588-4600. DOI:10.1021/acs.joc.6b00416 ³¹⁹
403.	J. G. Brandenburg, E. Caldeweyher, S. Grimme, Screened exchange hybrid density functional for accurate and efficient structures and interaction energies, Phys. Chem. Chem. Phys. (2016), 18, 15519-15523. DOI: 10.1039/c6cp01697a ³²⁰
402.	C. A. Bauer, S. Grimme, How to Compute Electron Ionization Mass Spectra from First Principles, J. Phys. Chem. A (2016), 120, 3755-3766. DOI: 10.1021/acs.jpca.6b02907 ³²¹
401.	T. Özgün, K.-Y. Ye, C. G. Daniliuc, B. Wibbeling, L. Liu, S. Grimme, G. Kehr, G. Erker, Why Does the Intramolecular Trimethylene-Bridged Frustrated Lewis Pair Mes₂PCH₂CH₂CH₂B(C₆F₅)₂ Not Activate Dihydrogen?, Chem. Eur. J. (2016), 22, 5988-5995. DOI: 10.1002/chem.201505200 ³²²
400.	S. Grimme, A. Hansen, J. G. Brandenburg, C. Bannwarth, Dispersion-Corrected Mean-Field Electronic Structure Methods, Chem. Rev. (2016), 116, 5105-5154. DOI: 10.1021/acs.chemrev.5b00533 ³²³
399.	C. Bannwarth, J. Seibert, S. Grimme, Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach, CHIRALITY (2016), 28, 365-369. DOI: 10.1002/chir.22594 ³²⁴
398.	R. Sure, J. G. Brandenburg, S. Grimme, Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources, ChemistryOpen (2016), 5, 94-109. DOI: 10.1002/open.201500192 ³²⁵
397.	C. Honacker, Z.-W. Qu, J. Tannert, M. Layh, A. Hepp, S. Grimme, W. Uhl, Functionalized alkynyl-chlorogermanes: hydrometallation, Ge-Cl bond activation, Ge-H bond formation and chlorine-tert-butyl exchange via a transient germyl cation, Dalton Trans. (2016), 45, 6159-6174. DOI: 10.1039/c5dt03918e ³²⁶
396.	S. Tamke, Z.-W. Qu, N. A. Sitte, U. Flörke, S. Grimme, J. Paradies, Frustrated Lewis Pair-Catalyzed Cycloisomerization of 1,5-Enynes via a 5-endo-dig Cyclization/Protodeborylation Sequence, Angew. Chem. Int. Ed. (2016), 55, 4336-4339. DOI: 10.1002/anie.201511921 ³²⁷
395.	C. Schweez, P. Shushkov, S. Grimme, S. Höger, Synthesis and Dynamics of Nanosized Phenylene-Ethynylene-Butadiynylene Rotaxanes and the Role of Shape Persistence, Angew. Chem. Int. Ed. (2016), 55, 3328-3333. DOI: 10.1002/anie.201509702 ³²⁸
394.	L. E. Longobardi, L. Liu, S. Grimme, D. W. Stephan, Stable Borocyclic Radicals via Frustrated Lewis Pair Hydrogenations, J. Am. Chem. Soc. (2016), 138, 2500-2503. DOI:10.1021/jacs.5b12823 ³²⁹
393.	E. I. Musina, A. V. Shamsieva, I. D. Strelnik, T. P. Gerasimova, D. B. Krivolapov, I. E. Kolesnikov, E. V. Grachova, S. P. Tunik, C. Bannwarth, S. Grimme, S. A. Katsyuba, A. A. Karasika, O. G. Sinyashin, Synthesis of novel pyridyl containing phospholanes and their polynuclear luminescent copper(I) complexes, Dalton Trans. (2016), 45, 2250-2260. DOI: 10.1039/c5dt03346b³³⁰
392.	Y.-Q. Zhang, V. Jakoby, K. Stainer, A. Schmer, S. Klare, M. Bauer, S. Grimme, J. M. Cuerva, A. Gansäuer, Amide-Substituted Titanocenes in Hydrogen-Atom Transfer Catalysis, Angew. Chem. Int. Ed. (2016), 55, 1523-1526. DOI: 10.1002/anie.201509548³³¹

Top

2015

391.	N. Struch, J. G. Brandenburg, G. Schnakenburg, N. Wagner, J. Beck, S. Grimme, A. Lützen, A Case Study of Mechanical Strain in Supramolecular Complexes to Manipulate the Spin State of Iron(II) Centres, Eur. J. Inorg. Chem. (2015), 2015, 5503-5510. DOI: 10.1002/ejic.201501057 ³³²
390.	G.-Q. Chen, F. Türkyilmaz, C. G. Daniliuc, C. Bannwarth, S. Grimme, G. Kehr, G. Erker, Enamine/butadienylborane cycloaddition in the frustrated Lewis pair regime, Org. Biomol. Chem. (2015), 13, 10477-10486. DOI: 10.1039/c5ob01602a ³³³
389.	F. A. Tsao, L. Cao, S. Grimme, D. W. Stephan, Double FLP-Alkyne Exchange Reactions: A Facile Route to Te/B Heterocycles, J. Am. Chem. Soc. (2015), 137, 13264-13267. DOI: 10.1021/jacs.5b09526³³⁴
388.	2H. Kruse, A. Mladek, K. Gkionis, A. Hansen, S. Grimme, J. Sponer, Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit, J. Chem. Theory Comput. (2015), 11, 4972-4991. DOI: 10.1021/acs.jctc.5b00515 ³³⁵
387.	I. Chatterjee, Z.-W. Qu, S. Grimme, M. Oestreich, B(C₆F₅)₃-Catalyzed Transfer of Dihydrogen from One Unsaturated Hydrocarbon to Another, Angew. Chem. Int. Ed. (2015), 54, 12158-12162. DOI: 10.1002/anie.201504941 ³³⁶
386.	A. Jarzebski, C. Bannwarth, C. Tenten, C. Benkhäuser, G. Schnakenburg, S. Grimme, A. Lützen, Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger's Base Derivatives: Part III, Synthesis (2015), 47, 3118-3132. DOI: 10.1055/s-0035-1560181 ³³⁷
385.	S. Grimme, A. Hansen, A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects, Angew. Chem. Int. Ed. (2015), 54, 12308-12313. DOI: 10.1002/anie.201501887 ³³⁸
384.	G. Dyker, C. Dietz, S. Grimme, I. M. Oppel, M. Richter, Conformative alignment of isoquinolinyl substituents at the resorcinarene rim, Tetrahedron (2015), 71, 5830-5834. DOI: 10.1016/j.tet.2015.05.097 ³³⁹
383.	M. Mehta, M. H. Holthausen, I. Mallov, M. Pérez, Z.-W. Qu, S. Grimme, D. W. Stephan, Catalytic Ketone Hydrodeoxygenation Mediated by Highly Electrophilic Phosphonium Cations, Angew. Chem. Int. Ed. (2015), 54, 8250-8254. DOI: 10.1002/anie.201502579 ³⁴⁰
382.	R. Sure, S. Grimme, Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes, J. Chem. Theory Comput. (2015), 11, 3785-3801. DOI: 10.1021/acs.jctc.5b00296³⁴¹ Erratum: R. Sure, S. Grimme, Correction to Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes, J. Chem. Theory Comput. (2015), 11, 5990-5990. DOI: 10.1021/acs.jctc.5b01016³⁴²
381.	C. A. Bauer, S. Grimme, Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases uracil, thymine, cytosine, and guanine, Eur. J. Mass Spectrom. (2015), 21, 125-140. DOI: 10.1255/ejms.1313³⁴³
380.	S. Grimme, J. G. Brandenburg, C. Bannwarth, A. Hansen, Consistent structures and interactions by density functional theory with small atomic orbital basis sets, J. Chem. Phys. (2015), 143, 054107. DOI: 10.1063/1.4927476³⁴⁴
379.	B. Hartke, S. Grimme, Reactive force fields made simple, Phys. Chem. Chem. Phys. (2015), 17, 16715-16718. DOI: 10.1039/c5cp02580j³⁴⁵
378.	J. Yu, G. Kehr, C. G. Daniliuc, C. Bannwarth, S. Grimme, G. Erker, Direct synthesis of a geminal zwitterionic phosphonium/hydridoborate system – developing an alternative tool for generating frustrated Lewis pair hydrogen activation systems, Org. Biomol. Chem. (2015), 13, 5783-5792. DOI: 10.1039/c5ob00634a³⁴⁶
377.	K. Regeta, C. Bannwarth, S. Grimme, M. Allan, Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method, Phys. Chem. Chem. Phys. (2015), 17, 15771-15780. DOI: 10.1039/c5cp01417d³⁴⁷
376.	Q. Peng, Rahul, G. Wang, G.-R. Liu, S. Grimme and S. De, Predicting Elastic Properties of β-HMX from First-Principles Calculations, J. Phys. Chem. B(2015), 119, 5896-5903. DOI: 10.1021/acs.jpcb.5b00083³⁴⁸
375.	J. Chattoraj, T. Risthaus, O. Rubner, A. Heuer, S. Grimme, A multi-scale approach to characterize pure CH₄, CF₄, and CH₄/CF₄ mixtures, J. Chem. Phys. (2015), 142, 164508. DOI: 10.1063/1.4919079³⁴⁹
374.	C. Bannwarth, S. Grimme, Electronic Circular Dichroism of Highly π-Conjugated Systems: Breakdown of the Tamm−Dancoff/Configuration Interaction Singles Approximation, J. Phys. Chem. A, (2015), 119, 3653-3662. DOI: 10.1021/acs.jpca.5b01680³⁵⁰
373.	M. Pérez, Z.-W. Qu, C. B. Caputo, V. Podgorny, L. J. Hounjet, A. Hansen, R. Dobrovetsky, S. Grimme, D. W. Stephan, Hydrosilylation of Ketones, Imines and Nitriles Catalysed by Electrophilic Phosphonium Cations: Functional Group Selectivity and Mechanistic Considerations, Chem. Eur. J., (2015), 21, 6491-6500 DOI: 10.1002/chem.201406356 ³⁵¹
372.	J. G. Brandenburg, T. Maas, S. Grimme, Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs, J. Chem. Phys., (2015), 142, 124104. DOI: 10.1063/1.4916070³⁵²
371.	N. Tasinato, S. Grimme, Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH₂F₂)₂ and (SO₂)₂, Phys. Chem. Chem. Phys., (2015), 17, 5659-5669. DOI: 10.1039/c4cp05680a ³⁵³
370.	Z.-W. Qu, A. Hansen, S. Grimme, Co-C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?, J. Chem. Theory Comput., (2015), 11, 1037-1045. DOI: 10.1021/acs.jctc.5b00007 ³⁵⁴
369.	C. Bannwarth, A. Hansen, S. Grimme, The Association of Two "Frustrated" Lewis Pairs by Stateof-the-Art Quantum Chemical Methods, Isr. J. Chem., (2015), 55, 235-242. DOI: 10.1002/ijch.201400138 ³⁵⁵
368.	W. Uhl, J. Tannert, C. Honacker, M. Layh, Z.-W. Qu, T. Risthaus, S. Grimme, Cooperative GeN Bond Activation in Aluminium-Functionalised Aminogermanes and Spontaneous Imine Elimination via an Intermediate Germyl Cation, Chem. Eur. J., (2015), 21, 2638-2650. DOI: 10.1002/chem.201405989³⁵⁶
367.	J. Antony, R. Sure, S. Grimme, Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics, Chem. Commun., (2015), 51, 1764-1774. DOI: 10.1039/c4cc06722c ³⁵⁷
366.	A. Gansäuer, D. v. Laufenberg, C. Kube, T. Dahmen, A. Michelmann, M. Behlendorf, R. Sure, M. Seddiqzai, S. Grimme, D. V. Sadasivam, G. D. Fianu, R. A. Flowers, Mechanistic Study of the Titanocene(III)-Catalyzed Radical Arylation of Epoxides, Chem. Eur. J., (2015), 21, 280-289. DOI: 10.1002/chem.201404404³⁵⁸
365.	M. Steinmetz, A. Hansen, S. Ehrlich, T. Risthaus, S. Grimme, Accurate Thermochemistry for Large Molecules with Modern Density Functionals, Top. Curr. Chem., (2015), 365, 1-23. DOI: 10.1007/128_2014_543³⁵⁹

Top

2014

364.	C. A. Bauer, S. Grimme, Elucidation of Electron Ionization Induced Fragmentations of Adenine by Semiempirical and Density Functional Molecular Dynamics, J. Phys. Chem. C, (2014), 118, 11479-11484. DOI: 10.1021/jp5096618³⁶⁰
363.	J. G. Brandenburg, M. Hochheim, T. Bredow, S. Grimme, Low-Cost Quantum Chemical Methods for Noncovalent Interactions, J. Phys. Chem. Lett., (2014), 5, 4275-4284. DOI: 10.1021/jz5021313³⁶¹
362.	L. Goerigk, S. Grimme, Double-hybrid density functionals, WIREs Comput. Mol. Sci., (2014), 4, 576-600. DOI: 10.1002/wcms.1193³⁶²
361.	V. Nesterov, Z.-W. Qu, G. Schnakenburg, S. Grimme, R. Streubel, Selective phosphanyl complex trapping using TEMPO. Synthesis and reactivity of P-functional P-nitroxyl phosphane complexes, Chem. Commun., (2014), 50, 12508-12511. DOI: 10.1039/c4cc06084a ³⁶³
360.	C. A. Bauer, S. Grimme, First principles calculation of electron ionization mass spectra for selected organic drug molecules, Org. Biomol. Chem., (2014), 12, 8737-8744. DOI: 10.1039/c4ob01668h ³⁶⁴
359.	E. E. Zvereva, S. Grimme, S. A. Katsyuba, V. V. Ermolaev, D. A. Arkhipova, N. Yan, V. A. Miluykov, O. G. Sinyashina, A. Aleksandrove, Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study, Phys. Chem. Chem. Phys., (2014), 16, 20672-20680. DOI: 10.1039/c4cp02547d³⁶⁵
358.	J. G. Brandenburg, G. Bender, J. Ren, A. Hansen, S. Grimme, H. Eckert, C. G. Daniliuc, G. Kehr, G. Erker, Crystal Packing Induced Carbon–Carbon Double–Triple Bond Isomerization in a Zirconocene Complex, Organometallics, (2014), 33, 5358-5364. DOI: 10.1021/om500678p ³⁶⁶
357.	S. Grimme, A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations, J. Chem. Theory Comput., (2014), 10, 4497-4514. DOI: 10.1021/ct500573f³⁶⁷
356.	A. Hansen, C. Bannwarth, S. Grimme, P. Petrović, C. Werl, J.-P. Djukic, The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the 'Right Answer for the Right Reason', ChemistryOpen, (2014), 3, 177-189. DOI: 10.1002/open.201402017³⁶⁸
355.	D. Schweinfurth, S. Demeshko, S. Hohloch, M. Steinmetz, J. G. Brandenburg, S. Dechert, F. Meyer, S. Grimme, B. Sarkar, Spin Crossover in Fe(II) and Co(II) Complexes with the Same Click-Derived Tripodal Ligand, Inorg. Chem., (2014), 53, 8203-8212. DOI: 10.1021/ic500264k³⁶⁹
354.	C. Gütz, R. Hovorka, N. Struch, J. Bunzen, G. Meyer-Eppler, Z.-W. Qu, S. Grimme, F. Topić, K. Rissanen, M. Cetina, M. Engeser, A. Lützen, Enantiomerically Pure Trinuclear Helicates via Diastereoselective Self-Assembly and Characterization of Their Redox Chemistry, J. Am. Chem. Soc., (2014), 136, 11830-11838. DOI: 10.1021/ja506327c ³⁷⁰
353.	J. Moellmann, S. Grimme, DFT-D3 Study of Some Molecular Crystals, J. Phys. Chem. C, (2014), 118, 7615-7621. DOI: 10.1021/jp501237c³⁷¹
352.	S. Grimme, Dispersion Interaction and Chemical Bonding in The Chemical Bond: Chemical Bonding Across the Periodic Table. Edited by G. Frenking and S. Shaik, Wiley (2014), 477-499.
351.	P. V. Petrovic´, S. Grimme, S. D. Zaric´, M. Pfeffer, J.-P. Djukic, Experimental and theoretical investigations of the self-association of oxaliplatin, Phys. Chem. Chem. Phys, (2014), 16, 14688. DOI: 10.1039/c4cp01500b³⁷²
350.	T. Risthaus, M. Steinmetz, S. Grimme, Implementation of Nuclear Gradients of Range-Separated Hybrid Density Functionals and Benchmarking on Rotational Constants for Organic Molecules, J. Comp. Chem., (2014) 35, 1509-1516. DOI: 10.1002/jcc.23649 ³⁷³
349.	R. Liedtke, F. Scheidt, J. Ren, B. Schirmer, A. J. P. Cardenas, C. G. Daniliuc, H. Eckert, T. H. Warren, S. Grimme, G. Kehr, G. Erker, Frustrated Lewis Pair Modification by 1,1-Carboboration: Disclosure of a Phosphine Oxide Triggered Nitrogen Monoxide Addition to an Intramolecular P/B Frustrated Lewis Pair, J. Am. Chem. Soc., (2014), 136, 9014-9027. DOI: 10.1021/ja5028293³⁷⁴
348.	G. Meyer-Eppler, R. Sure, A. Schneider, G. Schnakenburg, S. Grimme, A. Lützen, Synthesis, Chiral Resolution, and Absolute Configuration of Dissymmetric 4,15-Difunctionalized [2.2]Paracyclophanes, J. Org. Chem., (2014), 79, 6679-6687. DOI: 10.1021/jo501212t ³⁷⁵
347.	C. Bannwarth, S. Grimme, A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules, Comput. Theor. Chem., (2014), 1040-1041,45-53. DOI: 10.1016/j.comptc.2014.02.023 ³⁷⁶
346.	F. Malberg, J. G. Brandenburg, W. Reckien, O. Hollóczki, S. Grimme, B. Kirchner, Substitution effect and effect of axle's flexibility at (pseudo-)rotaxanes, Beilstein J. Org. Chem. (2014), 10, 1299-1307. DOI: 10.3762/bjoc.10.131 ³⁷⁷
345	J. G. Brandenburg, S. Grimme, Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB), J. Phys. Chem. Lett., (2014) 5, 1785-1789. DOI: 10.1021/jz500755u³⁷⁸
344	T. Risthaus, A. Hansen, S. Grimme, Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application, Phys. Chem. Chem. Phys, (2014) 16, 14408. DOI: 10.1039/c3cp54517b³⁷⁹
343	J. G. Brandenburg, S. Grimme, Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction, Top. Curr. Chem., (2014) 345, 1-23. DOI: 10.1007/128_2013_488³⁸⁰
342	R. Sure, J. Antony, S. Grimme, Blind Prediction of Binding Affinities for Charged Supramolecular Host-Guest Systems: Achievements and Shortcomings of DFT-D3, J. Phys. Chem. B, (2014) 118, 3431-3440. DOI: 10.1021/jp411616b³⁸¹
341	T. Wiegand, H. Eckert, J. Ren, G. Brunklaus, R. Fröhlich, C. G. Daniliuc, G. Lübbe, K. Bussmann, G. Kehr, G. Erker, S. Grimme, Indirect “No-Bond” ³¹P^…³¹P Spin-Spin Couplings in P,P-[3]Ferrocenophanes: Insights from Solid-State NMR Spectroscopy and DFT Calculations, J. Phys. Chem. A, (2014) 118, 2316-2331. DOI: 10.1021/jp500172b³⁸²
340	Y. Hasegawa, G. Kehr, S. Ehrlich, S. Grimme, C. G. Daniliuc, G. Erker, The frustrated Lewis pair pathway to methylene phosphonium systems, Chem. Sci., (2014) 5, 797-803. DOI: 10.1039/c3sc52327f³⁸³
339.	A. Gansäuer, C. Kube, Kim Daasbjerg, R. Sure, S. Grimme, G. D. Fianu, D. V. Sadasivam, R. A. Flowers, Substituent Effects and Supramolecular Interactions of Titanocene(III) Chloride: Implications for Catalysis in Single Electron Steps, J. Am. Chem. Soc., (2014) 136, 1663-1671. DOI: 10.1021/ja4121567³⁸⁴
338.	C. Gütz, R. Hovorka, C. Klein, Q.-Q. Jiang, C. Bannwarth, M. Engesser, C. Schmuck, W. Assenmacher, W. Mader, F. Topic, K. Rissanen, S. Grimme, A. Lützen, Enantiomerically Pure [M₆L₁₂] or [M₁₂L₂₄] Polyhedra from Flexible Bis(Pyridine) Ligands, Angew. Chem. Int. Ed., (2014) 53, 1693-1698. DOI: 10.1002/anie.201308651³⁸⁵
337.	J. C. M. Pereira, M. Sajid, G. Kehr, A. M. Wright, B. Schirmer, Z.-W. Qu, S. Grimme, G. Erker, P. C. Ford, Reaction of Bridged Frustrated Lewis Pairs with Nitric Oxide: A Kinetics Study, J. Am. Chem. Soc., (2014) 136, 513-519. DOI: 10.1021/ja4118335³⁸⁶

Top

2013

336.	M. Sajid, A. Lawzer, W. Dong, C. Rosorius, W. Sander, B. Schirmer, S. Grimme, C. G. Daniliuc, G. Kehr, G. Erker, Carbonylation Reactions of Intramolecular Vicinal Frustrated Phosphane/Borane Lewis Pairs, J. Am. Chem. Soc., (2013) 135, 18567-18574. DOI: 10.1021/ja408815k³⁸⁷
335.	S. Gohr, S. Grimme, T. Söhnel, B. Paulus, P. Schwerdtfeger, Pressure dependent stability and structure of carbon dioxide – A density functional study including long-range corrections, J. Chem. Phys., (2013) 139, 174501. DOI: 10.1063/1.4826929³⁸⁸
334.	D. Kubala, K. Regeta, R. Janečková, J. Fedor, S. Grimme, A. Hansen, P. Nesvadba, M. Allan, The electronic structure of TEMPO, its cation and anion, Mol. Phys., (2013), 111, 2033-2040. DOI: 10.1080/00268976.2013.781695³⁸⁹
333.	G. Ohlendorf, C. W. Mahler, S.-S. Jester, G. Schnakenburg, S. Grimme, S. Höger, Highly Strained Phenylene Bicyclophanes, Angew. Chem. Int. Ed., (2013), 52, 12086-12090. DOI: 10.1002/anie.201306299³⁹⁰
332.	J. G. Brandenburg, M. Alessio, B. Civalleri, M. F. Peintinger, T. Bredow, S. Grimme, Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations, J. Phys. Chem. A, (2013), 117, 9282-9292. DOI: 10.1021/jp406658y³⁹¹
331.	J. G. Brandenburg, S. Grimme, A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal, Theor. Chem. Acc., (2013), 132, 1399. DOI: 10.1007/s00214-013-1399-8³⁹²
330.	S. Ehrlich, H. F. Bettinger, S. Grimme, Dispersion-Driven Conformational Isomerism in s-Bonded Dimers of Larger Acenes, Angew. Chem. Int. Ed., (2013), 52, 10892-10895. DOI: 10.1002/anie.201304674³⁹³
329.	E. E. Zvereva, S. Grimme, S. A. Katsyuba, T. I. Burganov, A. A. Zagidullin, V. A. Milyukov, O. G. Sinyashin, Application of Time-Dependent Density Functional Theory and Optical Spectroscopy toward the Rational Design of Novel 3,4,5-Triaryl-1-R-1,2-diphospholes, J. Phys. Chem. A, (2013), 117, 6827-6834. DOI: 10.1021/jp4043914³⁹⁴
328.	S. Grimme, M. Steinmetz, Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase, Phys. Chem. Chem. Phys., (2013), 15, 16031-16042. DOI: 10.1039/c3cp52293h³⁹⁵
327.	A. Gansäuer, M. Seddiqzai, T. Dahmen, R. Sure, S. Grimme, Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines, Beilstein J. Org. Chem., (2013), 9, 1620-1629. DOI: 10.3762/bjoc.9.185³⁹⁶
326.	M. Plois, R. Wolf, W. Hujo, S. Grimme, Towards Reagents for Bimetallic Activation Reactions: Polyhydride Complexes with Ru₂H₃, Ru₂ZnH₆, and Cu₂Ru₂H₆ Cores, Eur. J. Inorg. Chem., (2013), 2013, 3039-3048. DOI: 10.1002/ejic.201300233³⁹⁷
325.	J. Šponer, A. Mládek N. Šcpačková, X. Cang, T. E. Cheatham III, S. Grimme, Relative Stability of Different DNA Guanine Quadruplex Stem Topologies Derived Using Large-Scale Quantum-Chemical Computations, J. Am. Chem. Soc., (2013), 135, 9785-9796. DOI: 10.1021/ja402525c³⁹⁸
324.	B.-H. Xu, K. Bussmann, R. Fröhlich, C. G. Daniliuc, J. G. Brandenburg, S. Grimme, G. Kehr, G. Erker, An Enamine/HB(C₆F₅)₂ Adduct as a Dormant State in Frustrated Lewis Pair Chemistry, Organometallics, (2013), 32, 6745-6752 DOI: /10.1021/om4004225³⁹⁹
323.	W. Uhl, J. Tannert, M. Layh, A. Hepp, S. Grimme, T. Risthaus, Cooperative Ge–N Bond Activation in Hydrogallation Products of Alkynyl(diethylamino)germanes (Et₂N)_n Ge(C≡C^tBu)_4-n, Organometallics, (2013), 32, 6770-6779 DOI: 10.1021/om400543v⁴⁰⁰
322.	J. Moellmann and S. Grimme, Influence of Crystal Packing on an Organometallic Ruthenium(IV) Complex Structure: The Right Distance for the Right Reason, Organometallics, (2013), 32, 3784-3787. DOI: 10.1021/om400386x⁴⁰¹
321.	J. G. Brandenburg, S. Grimme, P. G. Jones, G. Markopoulos, H. Hopf, M. K. Cyranski, and D. Kuck, Unidirectional Molecular Stacking of Tribenzotriquinacenes in the Solid State: A Combined X-Ray and Theoretical Study, Chem. Eur. J., (2013), 19, 9930-9938. DOI: 10.1002/chem.201300761⁴⁰²
320.	S. Grimme, A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules, J. Chem. Phys., (2013), 138, 244104. DOI: 10.1063/1.4811331 ⁴⁰³
319.	L. J. Hounjet, C. Bannwarth, C. N. Garon, C. B. Caputo, S. Grimme, and D. W. Stephan, Combinations of Ethers and B(C₆F₅)₃ Function as Hydrogenation Catalysts, Angew. Chem. Int. Ed., (2013), 52, 7492-7495. DOI: 10.1002/anie.201303166⁴⁰⁴
318.	R. Sure and S. Grimme, Corrected Small Basis Set Hartree-Fock Method for Large Systems, J. Comp. Chem., (2013), 34, 1672-1685. DOI: 10.1002/jcc.23317⁴⁰⁵
317.	M. Steinmetz, S. Grimme, Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts, ChemistryOpen, (2013), 2, 115-124. DOI: 10.1002/open.201300012⁴⁰⁶
316.	L. Greb, S. Tussing, B. Schirmer, P. Oña-Burgos, K. Kaupmees, M. Lõkov, I. Leito, S. Grimme and J. Paradies, Electronic effects of triarylphosphines in metal-free hydrogen activation: a kinetic and computational study, Chem. Sci., (2013), 4, 2788. DOI: 10.1039/c3sc50347j⁴⁰⁷
315.	R. C. Samanta, S. De Sarkar, R. Fröhlich, S. Grimme and A. Studer, N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents, Chem. Sci., (2013), 4, 2177. DOI: 10.1039/c3sc00099k⁴⁰⁸
314.	T. Wiegand, H. Eckert, S. Grimme, J. Malberg, R. Wolf, Solid state NMR studies and chemical shift calculations of a gold(I) complex with a diphosphacyclobutadiene cobaltate sandwich anion, Solid State Nuclear Magnetic Resonance, (2013), 53, 13-19. DOI: 10.1016/j.ssnmr.2013.03.001⁴⁰⁹
313.	S. Grimme, Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules, Angew. Chem. Int. Ed., (2013), 52, 6306-6312. DOI: 10.1002/anie.201300158⁴¹⁰
312.	M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme, Modeling Transition Metal Reactions with Range-Separated Functionals, J. Chem. Theory Comput., (2013), 9, 2286-2299. DOI: 10.1021/ct301112m⁴¹¹
311.	T. Wiegand, H. Eckert, and S. Grimme, Solid-State NMR as a Spectroscopic Tool for Characterizing Phosphane-Borane Frustrated Lewis Pairs, Top Curr Chem, (2013), 332, 291-346. DOI: 10.1007/128_2012_386⁴¹²
310.	B. Schirmer and S. Grimme, Quantum Chemistry of FLPs and Their Activation of Small Molecules: Methodological Aspects, Top Curr Chem, (2013), 332, 213-230. DOI: 10.1007/128_2012_389⁴¹³
309.	Y. Jiang, B. Schirmer, O. Blacque, T. Fox, S. Grimme and H. Berke, The "Catalytic Nitrosyl Effect": NO Bending Boosting the Efficiency of Rhenium Based Alkene Hydrogenations, J. Am. Chem. Soc., (2013), 135, 4088-4102. DOI: 10.1021/ja400135d⁴¹⁴
308.	T. Risthaus and S. Grimme, Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes, J. Chem. Theory Comput., (2013), 9, 1580-1591. DOI: 10.1021/ct301081n⁴¹⁵
307.	M. Sajid, L.-M. Elmer, C. Rosorius, C. G. Daniliuc, S. Grimme, G. Kehr, and G. Erker, Facile Carbon Monoxide Reduction at Intramolecular Frustrated Phosphane/Borane Lewis Pair Templates, Angew. Chem. Int. Ed., (2013), 52, 2243-2246. DOI: 10.1002/anie.201208750⁴¹⁶
306.	S. Ehrlich, J. Möllmann, and S. Grimme, Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems, Acc. Chem. Res., (2013), 46, 916-926. DOI:10.1021/ar3000844⁴¹⁷
305.	J. Antony, B. Alameddine, T. A. Jenny, and S. Grimme, Theoretical Study of the Stacking Behavior of Selected Polycondensed Aromatic Hydrocarbons with Various Symmetries, J. Phys. Chem. A, (2013), 117, 616-625. DOI:/10.1021/jp3075207⁴¹⁸
304.	M. Plois, W. Hujo, S. Grimme, C. Schwickert, E. Bill, B. de Bruin, R. Pöttgen, and R. Wolf, Open-Shell First-Row Transition-Metal Polyhydride Complexes Based on the fac-[RuH₃(PR₃)₃]^- Building Block, Angew. Chem. Int. Ed., (2013), 52, 1314-1318. DOI:10.1002/anie.201205209⁴¹⁹
303.	M. Sajid, A. Klose, B. Birkmann, L. Liang, B. Schirmer, T. Wiegand, H. Eckert, A. J. Lough, R. Fröhlich, C. G. Daniliuc, S. Grimme, D. W. Stephan, G. Kehr and G. Erker, Reactions of phosphorus/boron frustrated Lewis pairs with SO₂, Chem. Sci., (2013), 4, 213. DOI:10.1039/C2SC21161K⁴²⁰
302.	W. Hujo and S. Grimme, Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions, J. Chem. Theory Comput., (2013), 9, 308-315. DOI:10.1021/ct300813c⁴²¹

Top

2012

301.	H. Kruse, L. Goerigk, and S. Grimme, Why the Standard B3LYP/6-31G Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem*, J. Org. Chem., (2012), 77, 10824-10834. DOI:10.1021/jo302156p⁴²²
300.	S. Ehrlich and S. Grimme, Comment on ‘Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods’, Comput. Theor. Chem., (2012), 999, 152-153. DOI:10.1016/j.comptc.2012.08.028⁴²³
299.	M. Krykunov, S. Grimme and T. Ziegler, Accurate Theoretical Description of the ¹L_aand ¹L_b Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation, J. Chem. Theory Comput., (2012), 8, 4434-4440. DOI:10.1021/ct300372x⁴²⁴
298.	I. Fishtik and S. Grimme, Accurate evaluation of the resonance energies of benzene and pyridine via cyclic reference state, Phys. Chem. Chem. Phys., (2012), 14, 15888-15896. DOI:10.1039/C2CP42677C⁴²⁵
297.	G. Bender, G. Kehr, C. G. Daniliuc, Q. M. Dao, S. Ehrlich, S. Grimme and G. Erker, Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes, Chem. Commun., (2012), 48, 11085-11087. DOI:10.1039/C2CC36189B⁴²⁶
296.	S. Grimme, L. Goerigk and R. F. Fink, Spin-component-scaled electron correlation methods, WIREs Comput Mol Sci, (2012), 2, 886-906. DOI:10.1002/wcms.1110⁴²⁷
295.	J. Möllmann, S. Ehrlich, R. Tonner and S. Grimme, A DFT-D study of structural and energetic properties of TiO₂ modifications, J. Phys.: Condens. Matter, (2012), 24, 424206. DOI:10.1088/0953-8984/24/42/424206⁴²⁸
294.	L. Greb, P. Oña-Burgos, B. Schirmer, S. Grimme, D. W. Stephan, and J. Paradies, Metal-free Catalytic Olefin Hydrogenation: Low-Temperature H₂ Activation by Frustrated Lewis Pairs, Angew. Chem. Int. Ed., (2012), 51, 10164-10168. DOI:10.1002/anie.201204007⁴²⁹
293.	W. Iali, P. Petrović, M. Pfeffer, S. Grimme and J.-P. Djukic, The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils, Dalton Trans., (2012), 41, 12233. DOI:10.1039/C2DT31363D⁴³⁰
292.	C. Lohre, C. Nimphius a, M. Steinmetz, S. Würtz, R. Fröhlich, C. G. Daniliuc, S. Grimme, F. Glorius, Investigation of the complexation behaviour and catalysis of IBiox-[(—)-menthyl]•HOTf, Tetrahedron, (2012), 68, 7636-7644. DOI:10.1016/j.tel.2012.06.039⁴³¹
291.	S. Grimme, Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory, Chem. Eur. J., (2012), 18, 9955-9964. DOI:10.1002/chem.201200497⁴³²
290.	C. Mück-Lichtenfeld and S. Grimme, Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairs, Dalton Trans., (2012), 41, 9111. DOI:10.1039/c2dt30562c⁴³³
289.	P. Feldhaus, B. Schirmer, B. Wibbeling, C. G. Daniliuc, R. Fröhlich, S. Grimme, G. Kehr and G. Erker, Frustrated Lewis pair addition to conjugated diynes: Formation of zwitterionic 1,2,3-butatriene derivatives, Dalton Trans., (2012), 41, 9135. DOI:10.1039/c2dt30321c⁴³⁴
288.	L. Goerigk, H. Kruse, S. Grimme, Theoretical Electronic Circular Dichroism, Spectroscopy of Large Organic and Supramolecular Systems in Copmrehensive Chiroptical Spectroscopy, Volume 1: Instrumentation, Methodologies and Theoretical Simulations, First Edition. Edited by N. Berova, P. L. Polavarapu, K. Nakanishi and R. W. Woody, Wiley (2012), 643-673
287.	M. Steinmetz, K. Ueda, S. Grimme, J. Yamaguchi, S. Kirchberg, K. Itami, and A. Studer, Mechanistic Studies on the Pd-catalyzed Direct C-H Arylation of 2- Substituted Thiophene Derivatives with Arylpalladium Bipyridyl Complexes, Chem. Asian J., (2012), 7, 1256-1260. DOI:10.1002/asia.201101011⁴³⁵
286.	J. Antony, S. Grimme, Fully Ab Initio Protein-Ligand Interaction Energies with Dispersion Corrected Density Functional Theory, J. Comp. Chem., (2012), 33, 1730-1739. DOI:10.1002/jcc.23004⁴³⁶
285.	M. Sajid, A. Stute, A. J. P. Cardenas, B. J. Culotta, J. A. M. Hepperle, T. H. Warren, B. Schirmer, S. Grimme, A. Studer, C. G. Daniliuc, R. Fröhlich, J. L. Petersen, G. Kehr, and G. Erker, N,N-Addition of Frustrated Lewis Pairs to Nitric Oxide: An Easy Entry to a Unique Family of Aminoxyl Radicals, J. Am. Chem. Soc., (2012), 134, 10156-10168. DOI:10.1021/ja302652a⁴³⁷
284.	V. Nesterov, S. Schwieger, G. Schnakenburg, S. Grimme, and R. Streubel, SET Oxidation of Li/X Phosphinidenoid Complexes by TEMPO, Organometallics, (2012), 31, 3457-3459. DOI:10.1021/om300099g⁴³⁸
283.	R. K. Schmidt, K. Müther, C. Mück-Lichtenfeld, S. Grimme, and M. Oestreich, Silylium Ion-Catalyzed Challenging Diels-Alder Reactions: The Danger of Hidden Proton Catalysis with Strong Lewis Acids, J. Am. Chem. Soc., (2012), 134, 4421-4428. DOI:10.1021/ja211856m⁴³⁹
282.	W. Li, S. Grimme, H. Krieg, J. Möllmann, and J. Zhang, Accurate Computation of Gas Uptake in Microporous Organic Molecular Crystals, J. Phys. Chem. C, (2012), 116, 8865-8871. DOI:10.1021/jp2112632⁴⁴⁰
281.	H. Kruse, S. Grimme, A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems, J. Chem. Phys., (2012), 136, 154101. DOI:10.1063/1.3700154⁴⁴¹
280.	S. Grimme, Comment on: "On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions" by H. Jacobsen and L. Cavallo, ChemPhysChem, (2012), 13, 1407-1409. DOI:10.1002/cphc.201200094⁴⁴²
279.	M. P. Waller, H. Kruse, C. Mück-Lichtenfeld, S. Grimme, Investigating inclusion complexes using quantum chemical methods, Chem. Soc. Rev., (2012), 41, 3119-3128. DOI:10.1039/C2CS15244D⁴⁴³
278.	T. Mahdi, Z. M. Heiden, S. Grimme, D. W. Stephan, Metal-Free Aromatic Hydrogenation: Aniline to Cyclohexyl-amine Derivatives, J. Am. Chem. Soc. (2012), 134, 4088-4091. DOI:10.1021/ja300228a⁴⁴⁴
277.	S. Grimme, W. Hujo, B. Kirchner, Performance of dispersion-corrected density functional theory for the interactions in ionic liquids, Phys. Chem. Chem. Phys., (2012), 14, 4875-4883. DOI:10.1039/c2cp24096c⁴⁴⁵
276.	T. Wiegand, H. Eckert, O. Ekkert, R. Fröhlich, G. Kehr, G. Erker, S. Grimme, New Insights into Frustrated Lewis Pairs: Structural Investigations of Intramolecular Phosphane-Borane Adducts by Using Modern Solid-State NMR Techniques and DFT Calculations, J. Am. Chem. Soc. (2012), 134, 4236-4249. DOI:10.1021/ja210160k⁴⁴⁶
275.	S. Grimme, C. Mück-Lichtenfeld, Accurate Computation of Structures and Strain Energies of Cyclophanes with Modern DFT Methods, Isr. J. Chem. (2012), 52, 180-192. DOI:10.1002/ijch.201100099⁴⁴⁷
274.	H. Dückert, V. Pries, V. Khedkar, S. Menninger, H. Bruss, A. W. Bird, Z. Maliga, A. Brockmeyer, P. Janning, A. Hyman, S. Grimme, M. Schürmann, H. Preut, K. Hübel, S. Ziegler, K. Kumar, H. Waldmann, Natural product-inspired cascade synthesis yields modulators of centrosome integrity, Nature Chem. Bio. (2012), 8, 179-184. DOI:10.1038/NChemBio.758⁴⁴⁸

Top

2011

273.	W. Hujo, S. Grimme, Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions, J. Chem. Theory Comput. (2011), 7, 3866-3871. DOI:10.1021/ct200644w⁴⁴⁹
272.	S. Grimme, P. R. Schreiner, Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenylethane Riddle, Angew. Chem. Int. Ed. (2011), 50, 12639-12642. DOI:10.1002/anie.201103615⁴⁵⁰
271.	S. Ehrlich, J. Moellmann, W. Reckien, T. Bredow, S. Grimme, System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces, ChemPhysChem. (2011), 12, 3414-3420. DOI:10.1002/cphc.201100521⁴⁵¹
270.	L. Goerigk, H. Kruse, S. Grimme, Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions, ChemPhysChem. (2011), 12, 3421-3433. DOI:10.1002/cphc.201100826⁴⁵²
269.	T. Wiegand, H. Eckert, S. Grimme, D. Hoppe, and M. Ruck, Structural Characterization of Phosphorus-Based Networks and Clusters: ³¹P MAS NMR Spectroscopy and Magnetic Shielding Calculations on Hittorf's Phosphorus, Chem. Eur. J. (2011), 17, 8739-8748. DOI:10.1002/chem.201003560⁴⁵³
268.	U. Ryde, R. A. Mata, S. Grimme, Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?, Dalton Transactions (2011), 40, 11176-11183. DOI:10.1039/c1dt10867k⁴⁵⁴
267.	M. Korth, S. Grimme, M. D. Towler, The Lithium-Tiophene Riddle Revisited, J. Phys. Chem. A (2011), 115, 11734-11739. DOI:10.1021/jp204132g⁴⁵⁵
266.	J. Antony, S. Grimme, D. G. Liakos, F. Neese, Protein-Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods, J. Phys. Chem. A, (2011), 115, 11210-11220. DOI:10.1021/jp203963f⁴⁵⁶
265.	A. Bruch, R. Fröhlich, S. Grimme, A. Studer, D. P. Curran, One Product, Two Pathways: Initially Divergent Radical Reactions Reconverge to Form a Single Product in High Yield, J. Am. Chem. Soc. (2011), 133, 16270-16276. DOI:10.1021/ja2070347⁴⁵⁷
264.	L. Goerigk, S. Grimme, Double-Hybrid Density Functionals Provide a Balanced Description of Excited (1)L(a)and (1)L(b) States in Polycyclic Aromatic Hydrocarbons, J. Chem. Theory Comp. (2011), 7, 3272-3277. DOI:10.1021/ct200380v⁴⁵⁸
263.	K. Müther, R. Fröhlich, C. Mück-Lichtenfeld, S. Grimme, M. Oestreich, A Unique Transition Metal-Stabilized Silicon Cation, J. Am. Chem. Soc. (2011), 133, 12442-12444. DOI:10.1021/ja204955f⁴⁵⁹
262.	D. Heitmann, T. Pape, A. Hepp, C. Mück-Lichtenfeld, S. Grimme, E. Hahn, Palladium and Platinum Complexes of a Benzannulated N-Heterocyclic Plumbylene with an Unusual Bonding Mode, J. Am. Chem. Soc. (2011), 133, 11118-11120. DOI:10.1021/ja205538t⁴⁶⁰
261.	W. Hujo, S. Grimme, Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds, Phys. Chem. Chem. Phys. (2011), 13, 13942-13950. DOI:10.1039/c1cp20591a⁴⁶¹
260.	C. Rosorius, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Electronic Control of Frustrated Lewis Pair Behavior: Chemistry of a Geminal Alkylidene-Bridged Per-pentafluorophenylated P/B Pair, Organometallics (2011), 30, 4211-4219 DOI:10.1021/om200569k⁴⁶²
259.	A. Cardenas, B, Culotta, T. Warren, S. Grimme, A. Stute, R. Fröhlich, G. Kehr, G. Erker, Capture of NO by a Frustrated Lewis Pair: A New Type of Persistent N-Oxyl Radical, Angew. Chem. Int. Ed. (2011), 50, 7567-7571. DOI:10.1002/anie.201101622⁴⁶³
258.	I. Peuser, R. Neu, X. Zhao, M. Ulrich, B. Schirmer, J. Tannert, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, D. Stephan, CO₂ and Formate Complexes of Phosphine/Borane Frustrated Lewis Pairs, Chem. Eur. J. (2011), 17, 9640-9650. DOI:10.1002/chem.201100286⁴⁶⁴
257.	B. Xu, G. Kehr, R. Fröhlich, B. Wibbeling, B., Schirmer, S. Grimme, G. Erker, Reaction of Frustrated Lewis Pairs with Conjugated Ynones-Selective Hydrogenation of the Carbon-Carbon Triple Bond, Angew. Chem. Int. Ed. (2011), 50, 7183-7186. DOI:10.1002/anie.201101051⁴⁶⁵
256.	C. Wiese, E. Große Maestrup, D. Schepmann, S. Grimme, H. Humpf, P. Brust, B. Wünsch, Enantioselective σ1 receptor binding and biotransformation of the spirocyclic PET tracer 1´-benzyl-3-(3-fluoropropyl)-3H-spiro[[2]benzofuran-1,4´-piperidine], Chirality (2011), 23, 148-154. DOI:10.1002/chir.20893w⁴⁶⁶
255.	K. Banert, B. Meier, E. Penk, B. Saha, E. Würthwein, S. Grimme, T. Rüffer, D. Schaarschmidt, H. Lang, Highly Strained 2,3-Bridged 2H-Azirines at the Borderline of Closed-Shell Molecules, Chem. Eur. J. (2011), 17, 1128-1136. DOI:10.1002/chem.201002474w⁴⁶⁷
254.	C. Chou, J. Guin, C. Mück-Lichtenfeld, S. Grimme, A. Studer, Radical-Transfer Hydroamination of Olefins with N-Aminated Dihydropyridines, Chem. Asian J. (2011), 6, 1197-1209. DOI:10.1002/asia.201000881w⁴⁶⁸
253.	J. Frelek, M. Woźnica, A. Butkiewicz, A. Grzywacz, P. Kowalska, M. Masnyk, K. Michalak, R. Luboradzki, F. Furche, S. Grimme, H. Kruse, Ring-Expanded Bicyclic Î²-Lactams: A Structure - Chiroptical Properties Relationship Investigation by Experiment and Calculation, J. Org. Chem. (2011), 76, 3306-3319. DOI:10.1021/jo200171w⁴⁶⁹
252.	S. Grimme, R. Huenerbein, S. Ehrlich, On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules, ChemPhysChem (2011), 12, 1258-1261. DOI: 10.1002/cphc.201100127 DOI:10.1002/cphc.201100127⁴⁷⁰
251.	I. Piel, M. Steinmetz, K. Hirano, R. Fröhlich, S. Grimme, F. Glorius, Highly Asymmetric NHC-Catalyzed Hydroacylation of Unactivated Alkenes and Mechanistic Insight, Angew. Chem. (2011), 123, 5087 -5091. DOI:10.1002/anie.201008081⁴⁷¹
250.	B. Xu, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Reaction of Aminodihydropentalenes with HB(C₆F₅)₂: The Crucial Role of Dihydrogen Elimination, J. Am. Chem. Soc. (2011), 133, 3480-3491. DOI:10.1021/ja1092369⁴⁷²
249.	S. Grimme, J.-P. Djukic, Cation-cation "attraction": When London Dispersion Attraction Wins over Coulomb Repulsion, Inorg. Chem., (2011), 50, 2619-2628. DOI:10.1021/ic102489k⁴⁷³
248.	S. Grimme, S. Ehrlich, L. Goerigk, Effect of the Damping Function in Dispersion Corrected Density Functional Theory, J Comput Chem, (2011), 32, 1456-1465. DOI:10.1002/jcc.21759⁴⁷⁴

247.	S. Grimme, Density functional theory with London dispersion corrections. WIREs Comput. Mol. Sci. (2011), 1, 211-228. Online ISSN: 1759-0884 DOI:10.1002/wcms.30⁴⁷⁵
246.	C. Chen, F. Eweiner, B. Wibbeling, R. Fröhlich, S. Senda, Y. Ohki, K. Tatsumi, S. Grimme, G. Kehr, G. Erker, Exploring the Limits of Frustrated Lewis Pair Chemistry with Alkynes: Detection of a System that Favors 1,1-Carboboration over Cooperative 1,2-P/B-Addition, Chem. Asian J. (2010), 5, 2199 - 2208. DOI:10.1002/asia.201000189⁴⁷⁶
245.	L. Goerigk, S. Grimme, A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions, Phys. Chem. Chem. Phys. (2011), 13, 6670 - 6688. DOI:10.1039/c0cp02984j⁴⁷⁷
244.	L. Goerigk, S. Grimme, Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals - Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Nonconvalent Interactions, J. Chem. Theory Comput. (2011), 7, 291 - 309. DOI:10.1021/ct100466k⁴⁷⁸

Top

2010

243.	H. Krieg, S. Grimme, Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder ist not reversed!, Molecular Physics (2010), 108, 2655-2666. DOI:10.1080/00268976.2010.519729⁴⁷⁹
242.	W. S. Husstedt, S. Wiehle, C. Stillig, K. Bergander, S. Grimme, G. Haufe, Synthesis and Preferred Conformations of All Regio- and Diastereoisomeric Methyl 2,3-Fluorohydoxyalkanoates, Eur. J. Org. Chem (2010), 355-363. DOI:10.1002/ejoc.201001224⁴⁸⁰
241.	B. Schirmer, S. Grimme, Electric field induced activation of H₂ - Can DFT do the job?, Chem. Comm. (2010), 46, 7942-7944. DOI:10.1039/c0cc02569k⁴⁸¹
240.	S. Grimme, n-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory are Due to Electron Correlation Effects, Org. Lett. (2010), 12, 4670-4673. DOI:10.1021/ol1016417⁴⁸²
239.	I Chatterjee, C. K. Jana, M. Steinmetz, S. Grimme, A. Studer, Copper-Catalyzed Enantioselective [2+2] Cycloadditions of 2-Nitrosopyridine with Ketenes, Adv. Synth. Catal. (2010), 352, 945-948. DOI:10.1002/adsc.201000153⁴⁸³
238.	T. Hémery, R. Hünerbein, R. Fröhlich, S. Grimme, D. Hoppe, Configurationally Labile Enantioenriched Lithiated 3-Arylprop-2-enyl Carbamates: Joint Experimental and Quantum Chemical Investgations on the Equilibrium of Epimers, J. Org. Chem. (2010), 75, 5716-5720. DOI:10.1021/jo101218z⁴⁸⁴
237.	V. V. Vintonyak, K. Warburg, H. Kruse, S. Grimme, K. Hübel, D. Rauh, H. Waldmann, Indentification of Thiazolidinones Spiro-Fused to Indolin-2-ones as Potent and Selective Inhibitors of the Mycobacterium tuberculosis Protein Tyrosine Phosphatase B, Angew. Chem. (2010), 122, 6038-6041. DOI:10.1002/ange.201002138⁴⁸⁵
236.	J. Möllmann, S. Grimme, Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in bis-thiophene derivative Phys. Chem. Chem. Phys. (2010), 12, 8500-8504. DOI:10.1039/C003432K⁴⁸⁶
235.	M. Albrecht, A. Borba, K. Le Barbu-Debus, B. Dittrich, R. Fausto, S. Grimme, A. Mahjoub, M. Nedic, U. Schmitt, L. Schrader, M. A. Suhm, A. Zehnacker-Rentien, J. Zischang, Chirality influence on the aggregation of methyl mandelate, New J. Chem. (2010), 34, 1266-1285. DOI:10.1039/c0nj00142b⁴⁸⁷
234.	C. Mück-Lichtenfeld, S. Grimme, L. Kobryn, A. Sygula, Inclusion complexes of buckycatcher with C₆₀ and C₇₀, Phys. Chem. Chem. Phys. (2010), 12, 7091-7097. DOI:10.1039/b925849c⁴⁸⁸
233.	L. Goerigk, S.Grimme, Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes, J. Chem. Phys. (2010), 132, 184103. DOI:10.1063/1.3418614⁴⁸⁹
232.	R. Huenerbein, B. Schirmer, J. Moellmann, S. Grimme, Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study, Phys. Chem. Chem. Phys. (2010), 12, 6940-6948. DOI:10.1039/c003951a⁴⁹⁰
231.	T. Schwabe, R. Huenerbein, S. Grimme, Large Molecules - Small Energies: Challenges for Contemporary Quantum Chemistry, Synlett (2010), 10, 1431-1441. DOI:10.1055/s-0029-1219930⁴⁹¹
230.	S. Grimme, J. Antony, S. Ehrlich, H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. (2010), 132, 154104. DOI:10.1063/1.3382344⁴⁹²
229.	S. Grimme, J.-P. Djukic, The Crucial Role of Dispersion of Nonbridged Binuclear Os?Cr and Os?W Adducts, Inorg. Chem. (2010), 49, 2911-2919. DOI:10.1021/ic9024662⁴⁹³
228.	T. Schwabe, S. Grimme, Calculation of Magnetic Couplings with Double-Hybrid Density Functionals, J. Phys. Chem. Lett. (2010), 1, 1201-1204. DOI:10.1021/jz100218y⁴⁹⁴
227.	C. M. Mömming, G. Kehr, B. Wibbeling, R. Fröhlich, B. Schirmer, S. Grimme, G. Erker, Formation of Cyclic Allenes and Cumulenes by Cooperative Addition of Frustrated Lewis Pairs to Conjugated Enynes and Diynes, Angew. Chem. Int. Ed. (2010), 49, 2414 -2417. DOI:10.1002/anie.200906697⁴⁹⁵
226.	C. Siering, J. Toräng, H. Kruse, S. Grimme, S. R. Waldvogel, Enantioselective helical folding inside a self-assembled, cylindrical capsule, Chem. Comm. (2010), 46, 1625-1627. DOI:10.1039/b925334c⁴⁹⁶
225.	D. Seebach, U. GroÅ¡elj, W. B. Schweizer, S. Grimme, C. Mück-Lichtenfeld, Experimental and Theoretical Conformational Analysis of 5-Benzylimidazolidin-4-one Derivatives - a 'Playground' for Studying Dispersion Interactions and a 'Windshield-Wiper' Effect in Organocatalysis, Helv. Chim. Acta (2010), 93, 1-16. DOI:10.1002/hlca.200900376⁴⁹⁷
224.	S. Grimme, H. Kruse, L. Goerigk, G. Erker, The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited, Angew. Chem. Int. Ed. (2010), 49, 1402-1405. DOI:10.1002/anie.200905484⁴⁹⁸
223.	L. Goerigk, S. Grimme, A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta)GGA Density Functionals, J. Chem. Theory Comput. (2010), 6, 107-126. DOI:10.1021/ct900489g⁴⁹⁹

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2009

222.	T. Schwabe, S. Grimme, J.-P. Djukic, Noncovalent Metal-Metal Interactions: The Crucial Role of London Dispersion in a Bimetallic Indenyl System, J. Am. Chem. Soc. (2009), 131, 14156-14157. DOI:10.1021/ja905617g⁵⁰⁰
221.	J. Ugolotti, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Nitrile insertion into a boryl-substituted five-membered zirconacycloallenoid: unexpected formation of a zwitterionic boratirane product, Chem. Commun. (2009), 6572-6573. DOI:10.1039/b915924j⁵⁰¹
220.	F. Eweiner, S. Senda, K. Bergander, C. Mück-Lichtenfeld, S. Grimme, R. Fröhlich, M. Aoyama, H. Kawaguchi, Y. Ohki, T. Matsumoto, G. Kehr, K. Tatsumi, G. Erker, Evidence for a Rapid Degenerate Hetero-Cope-Type Rearrangement in [CPW(S)₂S-CH₂-CH=CH₂]*, Chem. Asian J. (2009), 4, 1830-1833. DOI:10.1002/asia.200900360⁵⁰²
219.	G. Bucher, S. Grimme, R. Huenerbein, A. A. Auer, E. Mucke, F. Köhler, J. Siegwarth, R. Herges, Is the [9]Annulene Cation a Möbius Annulene?, Angew. Chem. Int. Ed. (2009), 48, 9971-9974. DOI:10.1002/anie.200900886⁵⁰³
218.	S. Herzog, G. Buehrdel, R. Beckert, S. Klimas, E.-U. Würthwein, S. Grimme, H. Görls, A New Route to Ring-Fused Pyrazines: Imidazo[4,5-b]Quinoxalines by a Simple Oxidation-Annulation Sequence, Synthesis (2009), 23, 4049-4057. DOI:10.1055/s-0029-1217071⁵⁰⁴
217.	C. Elschenbroich, S. Grimme, S. Haddadpour, M. Matar, M. Nowotny, W. Uhl, A. Vogelpohl, Dialkyl-[5]trovacenylethinylaluminium- und -gallium Verbindungen {[5]Trovacenyl=(?⁷-C₇H₇)V(?⁵-C₅H₄-)} - Zur Frage magnetischer Austauschwechselwirkungen über Trenngruppen mit Elektronenmangel-Bindungssegmenten, Z. Anorg. Allg. Chem. (2009), 635, 2027-2033. DOI:10.1002/zaac.200900181⁵⁰⁵
216.	F. Neese, T. Schwabe, S. Kossmann, B. Schirmer, S. Grimme, Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics, J. Chem. Theory Comput. (2009), 5, 3060-3073. DOI:10.1021/ct9003299⁵⁰⁶
215.	S. Beuck, T. Schwabe S. Grimme, N. Schlörer, M. Kamber, W. Schänzer, M. Thevis, Unusual Mass Spectrometric Dissociation Pathway of Protonated Isoquinoline-3-Carboxamides Due to Multiple Reversible Water Adduct Formation in the Gas Phase, Am. Soc. Mass. Spectrom.(2009), 20, 2034-2048. DOI:10.1016/j.jasms.2009.07.016⁵⁰⁷
214.	H. Kruse, S. Grimme, Accurate Quantum Chemical Description of Non-Covalent Interactions in Hydrogen Filled Endohedral Fullerene Complexes, J. Phys. Chem. C (2009), 11, 17006-17010. DOI:10.1021/jp904542k⁵⁰⁸
213.	C. M. Mömming, S. Frömel, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Reactions of an Intramolecular Frustrated Lewis Pair with Unsaturated Substrates: Evidence for an Concerted Olefin Addition Reaction, J. Am. Chem. Soc. (2009), 131, 12280-12289. DOI:10.1021/ja903511s⁵⁰⁹
212.	C. K. Jana, S. Grimme, A. Studer, Enantioselective Nitroso-Diels-Alder Reaction and Its Application for the Synthesis of (-)Peracetylated Conduramine A-1, Chem Eur. J. (2009), 15, 9078-9084. DOI:10.1002/chem.200901331⁵¹⁰
211.	C. M. Mömming, E. Otten, G. Kehr, R. Fröhlich, S. Grimme, D. W. Stephan, G. Erker, Reversible Metal-Free Carbon Dioxide Binding by Frustrated Lewis Pairs, Angew. Chem. Int. Ed. (2009), 48, 6643-6646. DOI:10.1002/anie.200901636⁵¹¹
210.	I. Hyla-Kryspin, C. Mück-Lichtenfeld, S. Grimme, DFT Studies on Molecular and Electronic Structures of Cationic Carbene Complexes [L₂(?⁵-C₅H₅)Fe=CR₂]⁺ (L=CO, PH₃, dhpe, PPh₃; R=H, F, CH₃),* Croat. Chem. Acta (2009), 82, 115-127.
209.	J. Antony, B. Brüske, S. Grimme, Cooperativity in noncovalent interactions of biologically relevant molecules, Phys. Chem. Chem. Phys. (2009), 11, 8440-8447. DOI:10.1039/b907260h⁵¹²
208.	D. C. Graham, A. S. Menon, L. Goerigk, S. Grimme, L. Radom, Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory J. Phys. Chem. A. (2009), 113, 9861-9873. DOI:10.1021/jp9042864⁵¹³
207.	I. Kalkmann, C. Brand, T.-B. C. Vu, W. L. Meerts, Y. N. Svartsov, O. Dopfer, X. Tong, K. Müller-Dethlefs, S. Grimme, M. Schmitt, The structure of phenol-Arn (n=1,2) clusters in their S₀ and S₁ states, J. Chem. Phys. (2009), 130, 224303. DOI:10.1063/1.3149780⁵¹⁴
206.	L. Goerigk, J. Moellmann, S. Grimme, Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals, Phys. Chem. Chem. Phys. (2009), 11, 4611-4620. DOI:10.1039/B902315A⁵¹⁵
205.	U. Flierler, D. Leusser, H. Ott, G. Kehr, G. Erker, S. Grimme, D. Stalke, Catalytic abilities of [(C₆F₅)₂BR],R=NC₄H₈, deduced from experimental and theoretical charge density investigations, Chem. Eur. J. (2009), 15, 4595-4601. DOI:10.1002/chem.200802344⁵¹⁶
204.	I. Hyla-Kryspin, S. Grimme, J. P. Djukic, The Cr-Mn Interaction in syn-Facial [Tricarbonyl(benzyl)chromium]manganesetricarbonyl Complexes: a Non-Covalent Metal-Metal Bond, Organometallics (2009), 28, 1001-1013. DOI:10.1021/om8009975⁵¹⁷
203.	F. Neese, A. Hansen, F. Wennmohs, S. Grimme, Accurate Theoretical Chemistry with Coupled Pair Models, Acc. Chem. Res. (2009), 42, 641-648. DOI:10.1021/ar800241t⁵¹⁸
202.	M. Korth, S. Grimme, Mindless DFT Benchmarking, J. Chem. Theor. Comp. (2009), 5, 993-1003. DOI:10.1021/ct800511q⁵¹⁹
201.	S. Grimme, C. Mück-Lichtenfeld, G. Erker, G. Kehr, H. Wang, H. Beckers, H. Willner, When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analysis of Dideuteriophenanthrene, Angew. Chem. Int. Ed. (2009), 48, 2592-2595. DOI:10.1002/anie.200805751⁵²⁰
200.	J. Ugolotti, G. Kehr, R. Fröhlich, S Grimme, G. Erker, Five-membered Zirconocycloallenoids: Synthesis and Characterization of a Unique Class oder Internally Metal-Stabilized Allenoid Compounds, J. Am. Chem. Soc. (2009), 131, 1996-2007. DOI:10.1021/ja8084302⁵²¹
199.	T. Schwabe, S. Grimme, The Benzenium-Ethene Complex: A Fundamental Problem For Standard Second-Order Møller-Plesset Theory, J. Phys. Chem. A (2009), 113, 3005-3008. DOI:10.1021/jp9003938⁵²²
198.	M. Kleinschmidt, C. M. Marian, M. Waletzke, S. Grimme, Parallel multireference configuration interaction calculations on mini-ß-carotenes and ß-carotene J. Chem. Phys. (2009), 130, 044708. DOI:10.1063/1.3062842⁵²³
197.	L. Goerigk, S. Grimme, Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory, J. Phys. Chem. A. (2009), 113, 767-776. DOI:10.1021/jp807366r⁵²⁴
196.	M. Pitonák, P. Neogrády, J. Cerný, S. Grimme, P. Hobza, Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data, Chem. Phys. Chem. (2009), 10, 282-289. DOI:10.1002/cphc.200800718⁵²⁵

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2008

195.	K. Pluhácková, S. Grimme, P. Hobza, On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative, J. Phys. Chem. A. (2008), 112, 12469-12474. DOI:10.1021/jp8051664⁵²⁶
194.	J. Guin, S. De Sarkar, S. Grimme, A. Studer, Biomimetic Carbene-Catalyzed Oxidations of Aldehydes Using TEMPO, Angew. Chem. Int. Ed. (2008), 47, 8727-8730. DOI:10.1002/anie.200802735⁵²⁷
193.	S. Rendler, O. Plefka, B. Karatas, G. Auer, R. Fröhlich, C. Mück-Lichtenfeld, S. Grimme, M Oestreich, Stereoselctive Alcohol Silylation by Dehydrogenative Si-O Coupling: Scope, Limitations, and Mechanism of the Cu-H-Catalyzed Non-Enzymatic Kinetic Resolution with Silicon-Stereogenic Silanes, Chem. Eur. J. (2008), 14, 11512-11528. DOI:10.1002/chem.200801377⁵²⁸
192.	T. Schwabe, S. Grimme, Theoretical Description of Substituent Effects in Electrophilic Aromatic Substitution Reactions, Eur. J. Org. Chem. (2008), 5928-5935. DOI:10.1002/ejoc.200800652⁵²⁹
191.	A. Gansäuer, N. Ndene, T. Lauterbach, J. Justicia, I. Winkler, C. Mück-Lichtenfeld, S. Grimme, Titanocene catalyzed opening of oxetanes, Tetrahedron, (2008), 64, 11839-11845. DOI:10.1016/j.tet.2008.08.107⁵³⁰
190.	M. Braun, S. Schlecht, M. Engelmann, W. Frank, S. Grimme, Boron-Based Diastereomerism and Enantiomerism in Imine Complexes - Determination of the Absolute Configuration at Boron by CD Spectroscopy, Eur. J. Org. Chem., (2008), 5221-5225. DOI:10.1002/ejoc.200800787⁵³¹
189.	L. Goerigk, S. Grimme, Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate, Chem. Phys. Chem. (2008), 9, 2467-2470. DOI:10.1002/cphc.200800578⁵³²
188.	I. Hyla-Kryspin, S. Grimme, S. Hruschka, G. Haufe, Conformational preferences and basicities on monofluorinated cyclopropyl amines in comparison to cyclopropylamine and 2-fluoroethylamine, Org. Biomol. Chem. 6, (2008), 4167-4175. DOI:10.1039/b810108f⁵³³
187.	S. Grimme, C. Mück-Lichtenfeld, Calculation of Conformational Energies and Optical Rotation of the Most Simple Chiral Alkane, Chirality 20, (2008), 1009-1015. DOI:10.1002/chir.20551⁵³⁴
186.	G. I. Csonka, A. Ruzsinszky, J. P. Perdew, S. Grimme, Improved description of stereoelectronic effects in hydrocarbons using semilocal density functional theory, J. Chem. Theory Comput. 4, (2008), 888-891. DOI:10.1021/ct800003n⁵³⁵
185.	S. Grimme, C. Mück-Lichtenfeld, J. Antony, Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2, Phys. Chem. Chem. Phys. 10, (2008), 3327-3334. DOI:10.1039/b803508c⁵³⁶
184.	M. Moriya, R. Fröhlich, G. Kehr, G. Erker, S. Grimme, Structural features of [(CpPPh2AuCI)2ZrCI2]: Exploring the limits of aurophilic interactions, Chem. Asian J. 3, (2008), 753-758. DOI:10.1002/asia.200700353⁵³⁷
183.	T. Häber, K. Seefeld, G. Engler, S. Grimme, K. Kleinermanns, IR/UV spectra and quantum chemical calculations of Trp-Ser: Stacking interactions between backbone and indole side-chain, Phys. Chem. Chem. Phys. 10, (2008), 2844-2851. DOI:10.1039/b718710f⁵³⁸
182.	J. Antony, S. Grimme, Structures and interaction energies of stacked graphene-nucleobase complexes, Phys. Chem. Chem. Phys. 10, (2008), 2722-2729. DOI:10.1039/b718788b⁵³⁹
181.	I. Hyla-Kryspin, G. Haufe, S. Grimme, MP2 and QCISD(T) study on the convergence of interaction energies of weak O-HÂ·Â·Â·F-C, C-HÂ·Â·Â·O, and C-HÂ·Â·Â·F-C hydrogen bridges, Chemical Physics 346, (2008), 224-236. DOI:10.1016/j.chemphys.2008.02.023⁵⁴⁰
180.	S. Grimme, Do special noncovalent p-p stacking interactions really exist?, Angew. Chem. Int. Ed. 47, (2008), 3430-3434. DOI:10.1002/anie.200705157⁵⁴¹
179.	T. Schwabe, S. Grimme, Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost, Acc. Chem. Res. 41, (2008), 569-579. DOI:10.1021/ar700208h⁵⁴²
178.	J. Ugolotti, G. Dierker, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Five-membered metallacyclic allenoids: Synthesis and structure of remarkably stable strongly distorted cyclic allene derivatives, Angew. Chem. Int. Ed., 47, (2008), 2622-2625. DOI:10.1002/anie.200705615⁵⁴³
177.	M. Korth, A. Lüchow, S. Grimme, Toward the exact solution of the electronic Schrödinger equation for noncovalent molecular interactions: Worldwide distributed Quantum Monte Carlo calculations, J. Phys. Chem. A, 112, (2008), 2104-2109. DOI:10.1021/jp077592t⁵⁴⁴
176.	W. Uhl, T. Abel, A. Hepp, S. Grimme, M. Steinmetz, Different reactivity patterns in the reactions of the homologous trimethylelement compounds EMe3 (E = Al, Ga, In) with methylhydrazine, Eur. J. Inorg. Chem., (2008), 543-551. DOI:10.1002/ejic.200700954⁵⁴⁵
175.	R. Huenerbein, S. Grimme, Time-dependent density functional study of excimers and exciplexes of organic molecules, Chem. Phys., 343, (2008), 362-371. DOI:10.1016/j.chemphys.2007.08.005⁵⁴⁶
174.	M. Paletta, M. Klaes, B. Neumann, H.-G. Stammler, S. Grimme, J. Mattay, Cavity-extended inherently chiral resorcin[4]arenes: Synthesis and chiroptical properties of the cycloenantiomers, Eur. J. Org. Chem., (2008), 555-562. DOI:10.1002/ejoc.200700802⁵⁴⁷
173.	P. Spies, R. Fröhlich, G. Kehr, G. Erker, S. Grimme, Structural Importance of Secondary Interactions in Molecules: Origin of Unconventional Conformations of Phosphine-Borane Adducts, Chem. Eur. J., 14, (2008), 333-343. DOI:10.1002/chem.200700649⁵⁴⁸

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2007

172.	J. Guin, C. Mück-Lichtenfeld, S. Grimme, A. Studer, Radical transfer hydroamination with aminated cyclohexadienes using polarity reversal catalysis: Scope and limitations, J. Am. Chem. Soc. 129, (2007), 4498-4503. DOI:10.1002/chin.200734041⁵⁴⁹
171.	C. Mück-Lichtenfeld, S. Grimme, Structure and binding energies of the porphine dimer, Molecular Physics, 105, (2007), 2793-2798. DOI:10.1080/00268970701635543⁵⁵⁰
170.	P. Spies, G. Erker, G. Kehr, K. Bergander, R. Fröhlich, S. Grimme, D. W. Stephan, Rapid intramolecular heterolytic dihydrogen activation by a four-membered heterocyclic phosphane-borane adduct, Chem. Commun., (2007), 5072-5074. DOI:10.1039/b710475h⁵⁵¹
169.	H. Lange, R. Huenerbein, R. Fröhlich, S. Grimme, D. Hoppe, Configurationally labile lithiated O-benzyl carbamates: Application in asymmetric synthesis and quantum chemical investigations on the equilibrium of diastereomers, Chem. Asian. J., 3, (2007), 78-87. DOI:10.1002/asia.200700261⁵⁵²
168.	T. J. Schmidt, S. Vößing, M. Klaes, S. Grimme, An aryldihydronaphthalene lignan with a novel type of ring system and further new lignans from Linum perenne L., Planta Med., 73, (2007), 1574-1580. DOI:10.1055/s-2007-993748⁵⁵³
167.	T. Widjaja, L. Fitjer, A. Pal, H.-G. Schmidt, M. Noltemeyer, C. Diedrich, S. Grimme, Pseudohelical and helical primary structures of 1,2-Spiroannelated four- and five-membered rings: Syntheses and chiroptical properties, J. Org. Chem., 72, (2007), 9264-9277. DOI:10.1021/jo7017558⁵⁵⁴
166.	T. Glaser, M. Heidemeier, J. B. H. Strautmann, H. Bögge, A. Stammler, E. Krickemeyer, R. Huenerbein, S. Grimme, E. Bothe, E. Bill, Trinuclear copper complexes with triplesalen ligands: geometric and electronic effects on ferromagnetic coupling via the spin-polarization mechanism, Chem. Eur. J. 13, (2007), 9191-9206. DOI:10.1002/chem.200700781⁵⁵⁵
165.	M. Marhold, U. Wittmann, S. Grimme, T. Takahashi, G. Haufe, Synthesis of optically active 2-fluoroalk-1-en-3-yl esters and chirality transfer in their Claisen-type rearrangements, J. Fluor. Chem. 128, (2007), 1306-1317. DOI:10.1016/j.jfluchem.2007.05.017⁵⁵⁶
164.	S. Grimme, F. Neese, Double-hybrid density functional theory for excited electronic states of molecules, J. Chem. Phys. 127, (2007), 154116-18. DOI:10.1063/1.2772854⁵⁵⁷
163.	A. Pintér, G. Haberhauer, I. Hyla-Kryspin, S. Grimme, Configurationally stable propeller-like triarylphosphine and triarylphosphine oxide, Chem. Commun. 36, (2007), 3711-3713. DOI:10.1039/b709655k⁵⁵⁸
162.	W. Uhl, A. Vinogradov, S. Grimme, C-H Bond Activation by Hyperconjugation with AI-C Bonds and by Chelating Coordination of the Hybride Ion, J. Am. Chem. Soc. 129, (2007), 11259-11264. DOI:10.1021/ja073657u⁵⁵⁹
161.	T. Mori, S. Grimme, Y. Inoue, A Combined Experimental and Theoretical Study on the Conformation of Multiarmed Chiral Aryl Ethers, J. Org. Chem. 72, (2007), 6998-7010. DOI:10.1021/jo071216n⁵⁶⁰
160.	M. Piacenza, I. Hyla-Kryspin, S. Grimme, A Comparative Quantum Chemical Study of the Ruthenium Catalyzed Olefin Metathesis, J. Comput. Chem. 28, (2007), 2275-2285. DOI:10.1002/jcc.20709⁵⁶¹
159.	S. E. Vaillard, C. Mück-Lichtenfeld, S. Grimme, A. Studer, Homolytic Substitution at Phosphorus for the Synthesis of Alkyl and Aryl Phosphanes, Angew. Chem. Int. Ed. 46, (2007), 6533-6536. DOI:10.1002/anie.200701650⁵⁶²
158.	T. Mori, Y. Inoue, S. Grimme, Quantum Chemical Study on the Circular Dichroism Spectra and Specific Rotation of Donor-Acceptor Cyclophanes, J. Phys. Chem. A 111, (2007), 7995-8006. DOI:10.1021/jp073596m⁵⁶³
157.	S. Grimme, C. Mück-Lichtenfeld, J. Antony, Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes, J. Phys. Chem. C 111, (2007), 11199-11207.DOI:10.1021/jp0720791⁵⁶⁴
156.	T. Schwabe, S. Grimme, Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability, Phys. Chem. Chem. Phys. 9, (2007), 3397-3406. DOI:10.1039/b704725h⁵⁶⁵
155.	J. Antony, S. Grimme, Is Spin-Component Scaled Second-Order Møller-Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules?, J. Phys. Chem. A 111, (2007), 4862-4868. DOI:10.1021/jp070589p⁵⁶⁶
154.	T. Mori, Y. Inoue, S. Grimme, Experimental and Theoretical Study of the CD Spectra and Conformational Properties of Axially Chiral 2,2'-, 3,3'-, and 4,4'-Biphenol Ethers, J. Phys. Chem. 111, (2007), 4222-4234. DOI:10.1021/jp071709w⁵⁶⁷
153.	F. Neese, T. Schwabe, S. Grimme, Analytic derivatives for perturbatively corrected "double hybrid" density functionals: Theory, implementation, and applications, J. Chem. Phys. 126, (2007), 124115-15. DOI:10.1063/1.2712433⁵⁶⁸
152.	S. Grimme, M. Steinmetz, M. Korth, How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods, J. Org. Chem. 72, (2007), 2118-2126. DOI:10.1021/jo062446p⁵⁶⁹
151.	J. Becker, S. Grimme, R. Fröhlich, D. Hoppe, Estimation of the Kinetic Acidity from Substrate Conformation - Stereochemical Course in the Deprotonation of Cyclohexenyl Carbamates, Angew. Chem. Int. Ed. 46, (2007), 1645-1649. DOI:10.1002/anie.200603347⁵⁷⁰
150.	S. Grimme, J. Antony, T. Schwabe, C. Mück-Lichtenfeld, Density Functional Theory with Dispersion Corrections for Supramolecular Structures, Aggregates, and Complexes of (Bio)Organic Molecules, Org. Biomol. Chem. 5, (2007), 741-758. DOI:10.1039/b615319b⁵⁷¹
149.	S. Grimme, M. Steinmetz, M. Korth, Stereoelectronic Substituent Effects in Saturated Main Group Molecules: Severe Problems of Current Kohn-Sham Density Functional Theory, J. Chem. Theory Comput. 3, (2007), 42-45. DOI:10.1021/ct600224b⁵⁷²
148.	S. Zivanov, B. C. Ibanescu, M. Paech, M. Poffet, P. Batting, A.-C. Sergenton, S. Grimme, M. Allan, Dissociative electron attachment and electron energy-loss spectra of phenyl azide, J. Phys. B: At. Mol. Opt. Phys. 40, (2007), 101-109. DOI:10.1088/0953-4075/40/1/009⁵⁷³

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2006

147.	G. Dierker, G. Kehr, R. Fröhlich, G. Erker, S. Grimme, Stereo-electronic interaction in complex molecules: cyclopropyl conjugation with Lewis acidic centres across connecting carbon-carbon triple bonds, Chem. Commun. 37, (2006), 3912-3914. DOI:10.1039/b607906g⁵⁷⁴
146.	C. Ketterer, S. Grimme, E. Weckert, B. Wünsch, Chemoenzymatic synthesis of enantiomerically pure tricyclic benzomorphan analogues, Tetrahedron: Asymmetry 17, (2006), 3046-3050. DOI:10.1016/j.tetasy.2006.11.020⁵⁷⁵
145.	T. Mori, Y. Inoue, S. Grimme, Time Dependent Density Functional Theory Calculations for Electronic Circular Dichroism Spectra and Optical Rotations of Conformationally Flexible Chiral Donor-Acceptor Dyad, J. Org. Chem. 71, (2006), 9797-9806. DOI:10.1021/jo061855i⁵⁷⁶
144.	J. Antony, S. Grimme, Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules, Phys. Chem. Chem. Phys. 8, (2006), 5287-5293. DOI:10.1039/b612585a⁵⁷⁷
143.	T. Kreickmann, C. Diedrich, T. Pape, Han Vinh Huynh, S. Grimme, F. Ekkehardt Hahn, Metallosupramolecular Chemistry with Bis(benzene-o-dithiolato) Ligands, J. Am. Chem. Soc. 128, (2006), 11808-11819. DOI:10.1021/ja063655u⁵⁷⁸
142.	C. Holtgrewe, C. Diedrich, T. Pape, S. Grimme, F. Ekkehardt Hahn, Rearrangement of Electron-Rich N-Allyldibenzotetraazafulvalenes - An Experimental and Theoretical Study, Eur. J. Org. Chem. 14, (2006), 3116-3124. DOI:10.1002/ejoc.200600087⁵⁷⁹
141.	S. Grimme, Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction, J. Comput. Chem. 27, (2006), 1787-1799. DOI:10.1002/jcc.20495⁵⁸⁰
140.	K.Banert, S. Grimme, R. Herges, K. Hess, F. Köhler, C. Mück-Lichtenfeld, E.-U. Würthwein, Experimental and Theoretical Characterization of the Valence Isomerization of Bi-2H-azirin-2-yls to Diabenzenes, Chem. Eur. J. 12, (2006),7467-7481. DOI:10.1002/chem.200600318⁵⁸¹
139.	T. Schwabe, S. Grimme, Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects, Phys. Chem. Chem. Phys. 8, (2006), 4398-4401. DOI:10.1039/b608478h⁵⁸²
138.	C. Schiel, G. A. Hembury, V. V. Borovkov, M. Klaes, C. Agena, T. Wada, S. Grimme, Y. Inoue, J. Mattay, New insights into the geometry of resorc[4]arenes: solvent-mediated supramolecular conformational and chiroptical control, J. Org. Chem. 71, (2006), 976-982. DOI:10.1021/jo0518654⁵⁸³
137.	K. Daasbjerg, H. Svith, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A. Gansäuer, A. Barchuk, F. Keller, Elucidation of the mechanism of titanocene- mediated epoxide opening by a combined experimental and theoretical approach, Angew. Chem. 45, (2006), 2041-2044. DOI:10.1002/anie.200504176⁵⁸⁴
136.	K. Wedeking, Z. Mu, G. Kehr, J. C. Sierra, C. Mück-Lichtenfeld, S. Grimme, G. Erker, R. Fröhlich, L. Chi, W. Wang, D. Zhong, H. Fuchs, Oligoethylene chains terminated by ferrocenyl end groups: synthesis, structural properties, and two-dimensional self-assembly on surfaces, Chem. Eur. J. 12, (2006), 1618-1628. DOI:10.1002/chem.200500552⁵⁸⁵
135.	S. Grimme, Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory, Angew. Chem. 118, (2006), 4571-4575. Angew. Chem. Int. Ed. 45, (2006), 4460-4464. DOI:10.1002/anie.200600448⁵⁸⁶
134.	M. Dierksen, S. Grimme, A theoretical study of the chiroptical properties of molecules with isotopically engenderend chirality, J. Chem. Phys. 124, (2006), 174301-12. DOI:10.1063/1.2191044⁵⁸⁷
133.	S. Grimme, C. Mück-Lichtenfeld, E.-U. Würthwein, A. W. Ehlers, T. P. M. Goumans, K. Lammertsma, Consistent theoretical description of 1,3-dipolar cycloaddition reactions, J. Phys. Chem. A 110, (2006), 2583-2586. DOI:10.1021/jp057329x⁵⁸⁸
132.	T. Glaser, I. Liratzis, O. Kataeva, R. Fröhlich, M. Piacenza, S. Grimme, Direct influence of hydrogen-bonding on the reduction of a Cu^II center, Chem. Commun., (2006), 1024-1026. DOI:10.1039/b517340j⁵⁸⁹
131.	S. Grimme, Semiempirical hybrid density functional with perturbative second-order correlation, J. Chem. Phys. 124, (2006), 034108-16. DOI:10.1063/1.2148954⁵⁹⁰
130.	S. Grimme, C. Diedrich, M. Korth, The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited, Angew. Chem. 118, (2006), 641-645. DOI:10.1002/ange.200502440⁵⁹¹ Angew. Chem. Int. Ed. 45, (2006), 625-629. DOI:10.1002/anie.200502440⁵⁹²
129.	M. Piacenza, J. Rakow, I. Hyla-Kryspin, S. Grimme, Theoretical study of the effects of phosphane substituents on the bonding properties of acetylene with Ni(PR₃)₂ (R=H, CH₃, F, CF₃, C₆H₅), Eur. J. Inorg. Chem. 1, (2006), 213-221. DOI:10.1002/ejic.200500661⁵⁹³
128.	K. Daasbjerg, H. Svith, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A. Gansäuer, A. Barchuk, The mechanism of epoxide opening through electron transfer: experiment and theory in concert, Top. Curr. Chem. 263, (2006), 39-69. DOI:10.1007/128_020⁵⁹⁴

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2005

127.	C. Diedrich, A. Lüchow, S. Grimme, Weak intermolecular interactions calculated with diffusion Monte Carlo, J. Chem. Phys. 123, (2005), 184106-5. DOI:10.1063/1.2110165⁵⁹⁵
126.	M. Parac, M. Etinski, M. Peric, S. Grimme, A theoretical investigation of the geometries and binding energies of molecular tweezer and clip host-guest systems, J. Chem. Theory Comput. 1, (2005), 1110-1118. DOI:10.1021/ct050122n⁵⁹⁶
125.	M. Piacenza, S. Grimme, Van der Waals complexes of polar aromatic molecules: unexpected structures for dimers of azulene, J. Am. Chem. Soc. 127, (2005), 14841-14848. DOI:10.1021/ja053613q⁵⁹⁷
124.	P. Spies, G. Kehr, R. Fröhlich, G. Erker, S. Grimme, C. Mück-Lichtenfeld, Reaction of RosenthalÂ´s zirconacyclocumulenes with chlorophosphines, Organometallics 24, (2005), 4742-4746. DOI:10.1021/om050336n⁵⁹⁸
123.	A. Bauer, F. Westkämper, S. Grimme, T. Bach, Catalytic enantioselective reactions driven by photoinduced electron transfer, Nature 436, (2005), 1139-1140. DOI:10.1038/nature03955⁵⁹⁹
122.	B. Buschhaus, F. Hampel, S. Grimme, A. Hirsch, Metal-induced chiral folding of depsipeptide dendrimers, Chem. Eur. J. 11, (2005), 3530-3540. DOI:10.1002/chem.200401327⁶⁰⁰
121.	M. Piacenza, S. Grimme, Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine, Chem. Phys. Chem. 6, (2005), 1554-1558. DOI:10.1002/cphc.200500100⁶⁰¹
120.	M. Dierksen, S. Grimme, An efficient approach for the calculation of Franck-Condon integrals of large molecules, J. Chem. Phys. 122, (2005), 244101-9. DOI:10.1063/1.1924389⁶⁰²
119.	S. Grimme, Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods, J. Phys. Chem. A 109, (2005), 3067-3077. DOI:10.1021/jp050036j⁶⁰³
118.	B. Zou, K. Dreger, C. Mück-Lichtenfeld, S. Grimme, H. J. Schäfer, H. Fuchs, L. Chi, Simple and complex lattices of n-alkyl fatty acid amides on a highly pyrolytic graphite surface, Langmuir 21, (2005), 1364-1370. DOI:10.1021/la048461b⁶⁰⁴
117.	C. Siering, S. Grimme, S. R. Waldvogel, Direct assignment of enantiofacial discrimination on single heterocyclic substrates by self-induced CD, Chem. Eur. J. 11, (2005), 1877-1888. DOI:10.1002/chem.200401002⁶⁰⁵
116.	I. Hyla-Kryspin, S. Grimme, H. H. Büker, N. M. M. Nibbering, F. Cottet, M. Schlosser, The gas phase acidity of oligofluorobenzenes and oligochlorobenzenes: about the additivity or non-additivity of substituent effects, Chem. Eur. J. 11, (2005), 1251-1256. DOI:10.1002/chem.200400967⁶⁰⁶
115.	M. Merkel, N. Möller, M. Piacenza, S. Grimme, A. Rompel, B. Krebs, Less symmetrical dicopper(II) complexes as catechol oxidase models - an adjacent thioether group increases catecholase activity, Chem. Eur. J. 11, (2005), 1201-1209. DOI:10.1002/chem.200400768⁶⁰⁷
114.	C. Diedrich, A. Lüchow, S. Grimme, Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls, J. Chem. Phys. 122, (2005), 021101-4. DOI:10.1063/1.1846654⁶⁰⁸

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2004

113.	T. P. M. Coumans, A. W. Ehlers, K. Lammertsma, E.-U. Würthwein, S. Grimme, Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method, Chem. Eur. J. 10, (2004), 6468-6475. DOI:10.1002/chem.200400250⁶⁰⁹
112.	S. Bredeau, G. Altenhoff, K. Kunz, S. Döring, S. Grimme, G. Kehr, G. Erker, Synthesis of alkylidene-bridged Cp/phosphido group 4 metal complexes-precursors of the "(CpCPR)M- constrained-geometry" catalyst family, Organometallics 23, (2004), 1836-1844. DOI:10.1021/om034201y⁶¹⁰
111.	C. Diedrich, S. Causemann, S. Grimme, Density functional calculations of the frequency-dependent optical rotation: comparison of theory and experiment for the gas phase, J. Comput. Meth. Science and Engineering 4, (2004), 293-300.
110.	G. Erker, S. Venne-Dunker, G. Kehr, N. Kleigrewe, R. Fröhlich, C. Mück-Lichtenfeld, S. Grimme, Evidence for a carbon-carbon coupling reaction to proceed through a planar-tetracoordinate carbon intermediate, Organometallics 23, (2004), 4391-4395. DOI:10.1021/om0495628⁶¹¹
109.	A. Bahlmann, S. Grimme, Electronic circular dichroism of cyclophanes In Modern Cyclophane Chemistry, (edited by R. Gleiter, H. Hopf), Wiley-VCH, (2004), 311-336.
108.	M. Braun, A. Hohmann, J. Rahematpura, C. Bühne, S. Grimme, Synthesis and determination of the absolute configuration of fugomycin and desoxyfugomycin: CD spectroscopy and fungicidal activity of butenolides, Chem. Eur. J. 10, (2004), 4584-4593. DOI:10.1002/chem.200400132⁶¹²
107.	M. Dierksen, S. Grimme, The vibronic structure of electronic absorption spectra of large molecules: a time-dependent density functional study on the influence of "exact" Hartree-Fock exchange, J. Phys. Chem. A. 108, (2004), 10225-10237. DOI:10.1021/jp047289h⁶¹³
106.	I. Hyla-Kryspin, S. Grimme, Comprehensive study of the thermochemistry of first-row transition metal compounds by spin component scaled MP2 and MP3 methods, Organometallics 23, (2004), 5581-5592. DOI:10.1021/om049521b⁶¹⁴
105.	S. Grimme, E. Izgorodina, Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods, Chem. Phys. 305, (2004), 223-230. DOI:10.1016/j.chemphys.2004.06.050⁶¹⁵
104.	T. Glaser, M. Heidemeier, S. Grimme, E. Bill, Target ferromagnetic coupling in a trinuclear copper(II) complex: analysis of the St=3/2 spin ground state, Inorg. Chem. 43, (2004), 5192-5194. DOI:10.1021/ic049252h⁶¹⁶
103.	S. Grimme, Calculation of the electronic spectra of large molecules, Reviews in Computational Chemistry, 20, (2004), 153-218.
102.	S. Grimme, Accurate description of van der Waals complexes by density functional theory including empirical corrections, J. Comput. Chem. 25, (2004), 1463-1476. DOI:10.1002/jcc.20078⁶¹⁷
101.	S. Grimme, M. Gerenkamp, Spin-component scaled second-order Møller-Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies, Chem. Phys. Lett. 392, (2004), 229-235. DOI:10.1016/j.cplett.2004.05.063⁶¹⁸
100.	S. Grimme, On the importance of electron correlation effects for the p-p-interactions in cyclophanes, Chem. Eur. J. 10, (2004), 3423-3429. DOI:10.1002/chem.200400091⁶¹⁹
99.	I. Hyla-Kryspin, G. Haufe, S. Grimme, Weak hydrogen bridges: a systematic theoretical study on the nature und strength of C-HÂ·Â·Â·F-C interactions, Chem. Eur. J. 10, (2004), 3411-3422. DOI:10.1002/chem.200305584⁶²⁰
98.	A. Gansäuer, B. Rinker, N. Ndene-Schiffer, M. Pierobon, S. Grimme, C. Mück- Lichtenfeld, A radical roundabout for an unprecedented tandem reaction including a homolytic substitution with a titanium.oxygen bond, Eur. J. Org. Chem., (2004), 2337-2351.DOI: 10.1002/ejoc.200400001⁶²¹
97.	Y. Wang, S. Grimme, W. Zipse, Charge separation and charge distribution in rearrangement reactions of b-(phosphatoxy)alkyl radicals, J. Phys. Chem. A 108, (2004), 2324-2331. DOI:10.1021/jp037984+⁶²²
96.	M. Dierksen, S. Grimme, Density functional calculations of the vibronic structure of electronic absorption spectra, J. Chem. Phys. 120, (2004), 3544-3554. DOI:10.1063/1.1642595⁶²³
95.	M. Tamm, T. Bannenberg, R. Fröhlich, S. Grimme, M. Gerenkamp, Mono- and dinuclear molybdenum complexes with sterically demanding cycloheptatrienyl ligands, J. Chem. Soc., Dalton Transactions, (2004), 482-491. DOI:10.1039/b314347c⁶²⁴
94.	P. Liptau, M. Neumann, G. Erker, G. Kehr, R. Fröhlich, S. Grimme, Responsive iron neighboring group participation in amino-substituent-stabilized [3]ferrocenophane a-carbenium ions: a combined theoretical and experimental study, Organometallics 23, (2004), 21-25. DOI:10.1021/om034214b⁶²⁵
93.	S. Grimme, M. Piacenza, A systematic quantum chemical study of DNA-base tautomers, J. Comput. Chem. 25, (2004), 83-99. DOI:10.1002/jcc.10365⁶²⁶

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2003

92.	S. Grimme, Improved third-order Møller-Plesset perturbation theory, J. Comput. Chem. 24, (2003), 1529-1537. DOI:10.1002/jcc.10320⁶²⁷
91.	B. Fraser-Raid, S. Grimme, M. Piacenza, M. Mach, U. Schlueter, Orthoesters versus 2-O-acyl glycosides as glycosyl donors: Theoretical and experimental studies, Chem. Eur. J. 9, (2003), 4687-4692. DOI:10.1002/chem.200304856⁶²⁸
90.	A. Gansäuer, B. Rinker, M. Pierobon, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A radical tandem reaction with homolytic cleavage of a Ti-o bond, Angew. Chem. Int. Ed. 42, (2003), 3687-3690. Angew. Chem. 115, (2003), 3815-3818. DOI:10.1002/anie.200351240⁶²⁹
89.	M. Parac, S. Grimme, A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons, Chemical Physics, 292, (2003), 11-21. DOI:10.1016/S0301-0104(03)00250-7⁶³⁰
88.	P. Liptau, T. Seki, G. Kehr, A. Abele, R. Fröhlich, G. Erker, S. Grimme, Formation of a chelate bis(phosphino)-[3]ferrocenophane ligand and its use in palladium catalyzed alternating CO/ethene copolymerization, Organometallics 22, (2003), 2226-2232. DOI:10.1021/om030076e⁶³¹
87.	D. Vagedes, G. Kehr, R. Fröhlich, S. Grimme, C. Mück-Lichtenfeld, Formation of a doubly C,N-bridged six-membered metallacyclic bis[(2-imidazolyl)zirconocene] dication, Z. Naturforsch. 58b, (2003), 305-310.
86.	S. Grimme, Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies, J. Chem. Phys., 118, (2003), 9095-9102. DOI:10.1063/1.1569242⁶³²
85.	M. Tamm, B. Dreßel, T. Lügger, R. Fröhlich, S. Grimme, Chelate complexes of functionalized cycloheptatrienyl ligands: molybdenum complexes with linked cycloheptatrienyl-phosphane ligands and their use in catalytic carbon carbon bond formation, Eur. J. Inorg. Chem., (2003), 1088-1098. DOI:10.1002/ejic.200390140⁶³³
84.	D. Vagedes, G. Erker, G.Kehr, K. Bergander, O. Kataeva, R. Fröhlich, S. Grimme, C. Mück-Lichtenfeld, Tris(pentafluorophenyl)borane adducts of substituted imidazoles: conformational features and chemical behavior upon deprotonation, Dalton Trans., (2003), 1337-1344. DOI:10.1039/b210030b⁶³⁴
83.	C. Diedrich S. Grimme, Systematic investigation of modern quantum chemical methods to predict electronic circular dichroism spectra, J. Phys. Chem. A, 107, (2003), 2524-2539. DOI:10.1021/jp0275802⁶³⁵
82.	S. Grimme, M. Parac, Substantial errors from Time-dependent density functional theory for the calculation of excited states of large p-systems, ChemPhysChem., 4, (2003), 292-295. DOI:10.1002/cphc.200390047⁶³⁶
81.	O. Sieck, S. Schaller, S. Grimme, J. Liebscher, Efficient asymmetric synthesis of Reissert compounds, Synlett, 3, (2003), 337-340. DOI:10.1055/s-2003-37118⁶³⁷
80.	C. Ernst, M. Piacenza, S. Grimme, W. Klaffke, Epoxidation of C-branched glycals: unexpected stereochemical results and their theoretical rational, Carbohydr. Res., 338, (2003), 231-236. DOI:10.1016/S0008-6215(02)00406-8⁶³⁸
79.	C. Neiss, P. Saalfrank, M. Parac, S. Grimme, Quantum chemical calculation of excited states of flavin-related molecules, J. Phys. Chem. A, 107, (2003), 140-147. DOI:10.1021/jp021671h⁶³⁹
78.	J. Tatchen, M. Kleinschmidt, C. M. Marian, M. Parac, S. Grimme, Quantum chemical investigation of spin-forbidden transitions in dithiosuccinimide, Z. Phys. Chem., (2003), 205-230. DOI:10.1524/zpch.217.3.205.20464⁶⁴⁰

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2002

77.	D. Vagedes, G. Kehr, D. König, K. Wedeking, R. Fröhlich, G. Erker, C. Mück-Lichtenfeld, S. Grimme, Formation of isomeric BAr₃ adducts of 2-lithio-N-methylimidazole, Eur. J. Inorg. Chem., (2002), 2015-2021. DOI:10.1002/1099-0682(200208)2002:8<2015::AID-EJIC2015>3.0.CO;2-8⁶⁴¹
76.	R. E. Bulo, A. W. Ehlers, S. Grimme, K. Lammertsma, Vinylphosphirane-phospholene rearrangements: pericyclic [1,3]-sigmatropic shifts or not?, J. Am. Chem. Soc. 124,(2002), 13903-13910 DOI:10.1021/ja027925u⁶⁴²
75.	S. Grimme, A. Bahlmann, G. Haufe, Ab initio calculations for the optical rotations of conformationally flexible molecules: a case study on six-, seven- and eight-membered fluorinated cycloalkanol esters, Chirality, 14, (2002), 793-797. DOI:10.1002/chir.10140⁶⁴³
74.	S. Grimme, F. Furche, R. Ahlrichs, An improved method for density functional calculations of the frequency-dependent optical rotation, Chem. Phys. Lett. 361, (2002), 321-328. DOI:10.1016/S0009-2614(02)00975-2⁶⁴⁴
73.	M. Parac, S. Grimme, Comparison of multireference Møller-Plesset theory and time-dependent methods for the calculation of vertical excitation energies of molecules, J. Phys. Chem. A 106, (2002), 6844-6850. DOI:10.1021/jp020550e⁶⁴⁵
72.	C. Schultz-Fademrecht, M. A. Tius, S. Grimme, B. Wibbeling, D. Hoppe, Synthese enantiomerenangereicherter hochsubstituierter 5-Alkyliden-2-cyclopentenone aus chiralen Allenylcarbamaten. Gleichzeitige Erzeugung chiraler Lithiumallenolate und Aktivierung einer Allylposition für die konrotatorische 4p-Elektrocyclisierung, Angew. Chem. 114, (2002), 1610-1612; Angew. Chem. Int. Ed. Engl. 41, (2002), 1532-1535. DOI: 10.1002/1521-3757(20020503)114:9<1610::AID-ANGE1610>3.0.CO;2-D⁶⁴⁶
71.	S. Grimme, C. Mück-Lichtenfeld, Structural isomers of C₂₀ revisited: the cage and bowl are almost isoenergetic, Chem. Phys. Chem. 3, (2002), 207-209. DOI:10.1002/1439-7641(20020215)3:2<207::AID-CPHC207>3.0.C O;2-#⁶⁴⁷

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2001

70.	F. Vögtle, A. Hünten, E. Vogel, S. Buschbeck, O. Safarowsky, J. Recker, A. Parham, M. Knott, W. Müller, U. Müller, Y. Okamoto, T. Kubota, W. Lindner, E. Francotte, S. Grimme, Novel amide-based molecular knots: complete enantiomeric separation, chiroptical properties and absolute configuration, Angew.Chem.Int.Ed., 40, (2001), 2468. DOI:10.1002/1521-3773(20010702)40:13<2468::AID-ANIE2468>3.0.CO;2-F⁶⁴⁸
69.	F. Evers, J. Giraud-Girard, S. Grimme, J. Manz, C. Monte, M. Oppel, W. Rettig, P. Saalfrank, P. Zimmermann, Absorption and fluorescence excitation spectra of 9-(N-carbazolyl)-anthracene: effects of intramolecular vibrational redistribution and diabatic transitions involving electron transfer, J. Phys. Chem. A, 105, (2001), 2911-2924. DOI:10.1021/jp003879d⁶⁴⁹
68.	C. S. Garoufalis, A. D. Zdetsis, S. Grimme, High level ab initio calculations of the optical gap of small silicon quantum dots, Phys. Rev. Lett. 87,(2001), 276402-1. DOI:10.1103/PhysRevLett.87.276402⁶⁵⁰
67.	F. Vögtle, A. Hünten, E. Vogel, S. Buschbeck, O. Safarowsky, J. Recker, A,-H. Parham, M. Knott, W. M. Müller, U. Müller, Y. Okamoto, T. Kubota, W. Lindner, E. Francotte, S. Grimme, Neue molekulare Knoten mit Amidstruktur: vollständige Enantiomerentrennung, chiroptische Eigenschaften, absolute Konfiguration, Angew. Chem. 113, (2001), 2534. DOI: 10.1002/1521-3757(20010702)113:13<2534::AID-ANGE2534>3.0.CO;2-A⁶⁵¹
66.	C. Bulliard, M. Allan, S Grimme, Electron energy loss and dissociative electron attachment spectroscopy of methyl vinly ether and related compounds, Int. J. M. Spec., 205, (2001), 43-55. DOI 10.1016/S1387-3806(00)00283-9⁶⁵²
65.	E. Haselbach, M. Allan, T. Bally, P. Bednarek, A.-C. Sergenton, A. de Meijere, S. Kozhushkov, M. Piacenza, S. Grimme, Spiro[4.4]nontetraene and its positive and negative radical ions: molectronic structure investigations, Helv. Chim. Acta, 84, (2001), 1670-1693. DOI:10.1002/1522-2675(20010613)84:6<1670::AID-HLCA1670>3.0.CO;2-K⁶⁵³
64.	S. Grimme, Calculation of frequency dependent optical rotation using density functional response theory, Chem. Phys. Lett., 339, (2001), 380-388. DOI:10.1016/S0009-2614(01)00356-6⁶⁵⁴
63.	J. Tatchen, M. Waletzke, C. M. Marian, S. Grimme, The photophysics of pyranthione: a theoretical investigation focussing on spin-forbidden transitions, Chem. Phys., 264, (2001), 245-254. DOI:10.1016/S0301-0104(01)00243-9⁶⁵⁵
62.	A. B. J. Parusel, S. Grimme, DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins, and metalloporphyrins, J. Porphyrins Phthalocyanines, 5, (2001), 225-232.
61.	S. Grimme, M. Parac, M. Waletzke, On the importance of third and fourth-order corrections im multi-reference Møller-Plesset theory, Chem. Phys. Lett. 334, (2001), 99-106. DOI:10.1016/S0009-2614(00)01408-1⁶⁵⁶

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2000

60.	G. Beer, C. Niederalt, S. Grimme, J. Daub, Redoxschalter mit chiroptischer Signalexpressionen basierend auf Binaphthyl-Bordipyrromethen Konjugaten, Angew. Chem., 112, (2000), 3385-3388. DOI: 10.1002/1521-3757(20000915)112:18<3385::AID-ANGE3385>3.0.CO;2-Q⁶⁵⁷ Angew. Chem. Int. Ed., 39, (2000), 3252-3255. DOI: 10.1002/1521-3773(20000915)39:18<3252::AID-ANIE3252>3.0.CO;2-P⁶⁵⁸
59.	R. Ahlrichs, F. Furche, S. Grimme, Comment on "Assessment of exchange correlation functionals" [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160-166], Chem. Phys. Lett. 325, (2000), 317-321. DOI:10.1016/S0009-2614(00)00654-0⁶⁵⁹
58.	J. N. Harvey, S. Grimme, M. Woeller, S. D. Peyerimhoff, D. Danovich, S. Shaik, Computational prediction of the ISC rate for triplet norbornene, Chem. Phys. Lett., 322, (2000), 358-362. DOI:10.1016/S0009-2614(00)00442-5⁶⁶⁰
57.	M. Woeller, S. Grimme, and S. D. Peyerimhoff, D. Danovich, M. Filatov, and S. Shaik, A theoretical study of the radiationless decay mechanism of cyclic alkenes in the lowest triplet state, J. Phys. Chem. A., 104, (2000), 5366-5373. DOI:10.1021/jp0003398⁶⁶¹
56.	M. Filatov, S. Shaik, M. Woeller, S. Grimme, S. D. Peyerimhoff, Locked alkenes with a short triplet state lifetime, Chem. Phys. Lett., 316,(2000), 135-140. DOI:10.1016/S0009-2614(99)00965-3⁶⁶²
55.	F. Furche, R. Ahlrichs, C. Wachsmann, E. Weber, A. Sobanski, F. Vögtle, S. Grimme, Circular dichroism of helicenes investigated by time-dependent density functional theory, J. Am. Chem. Soc., 122, (2000), 1717-1724. DOI:10.1021/ja991960s⁶⁶³
54.	S. Grimme und M. Waletzke, Multi-reference Møller-plesset theory: computational strategies for large molecules, Phys. Chem. Chem. Phys., 2, (2000), 2075-2081. DOI:10.1039/b000177p⁶⁶⁴
53.	A. B. J. Parusel and S. Grimme, A Theoretical study of the excited states of chlorophyll a and pheophytin a, J. Phys. Chem. B., 104, (2000), 5395-5398. DOI:10.1021/jp000346w⁶⁶⁵

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1999

52.	A. Muhlpfordt, R. Schanz, N. Ernsting, V. Farztdinov, S. Grimme, Coumarin 153 in the gas phase: optical spectra and quantum chemical calculations, Phys. Chem. Chem. Phys., 1, (1999), 3209-3218. DOI:10.1039/a902491c⁶⁶⁶
51.	F. Dojo, A. Hirsch and S. Grimme, The addition patterns of C₆₀ trisadducts involving the positional relationsships e and trans-n (n=2-4): isolation, properties and determination of the absolute configuration of tris(malonates) and tris[bis(oxazolines)], Eur. J. Org. Chem., (1999), 3027. DOI:10.1002/(SICI)1099-0690(199911)1999:11<3027::AID-EJOC3027>3.0.CO;2-S⁶⁶⁷
50.	A. W. Krebs, B. Thölke, K.-I. Pforr, W. A. König, K. Scharwächter, S. Grimme, F. Vögtle, A. Sobanski, J. Schramm und J. Hormes, Synthesis of enantiomerically pure (E)-1,1,3,3,6,6-Hexamethyl-1-sila-4-cycloheptene and its absolute configuration, Tetrahedron Asymmetry, 10, (1999), 3483. DOI:10.1016/S0957-4166(99)00313-4⁶⁶⁸
49.	S. Grimme und M. Waletzke, A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods, J. Chem. Phys. 111, (1999), 5645. DOI:10.1063/1.479866⁶⁶⁹
48.	Ch. Bulliard, M. Allan, G. Wirtz, E. Haselbach, K. A. Zachariasse, N. Detzer und S. Grimme, An electron-energy-loss and DFT/SCI study of aminobenzonitrile derivatives, J. Phys. Chem. A, 103, (1999), 7766. DOI:10.1021/jp990922s⁶⁷⁰
47.	C. Niederalt, S. Grimme, S. D. Peyerimhoff, A. Sobanski, F. Vögtle, M. Lutz, A. L. Sek, M. J. van Eis, W. H. de Wolf und F. Bickelhaupt, Chiroptical properties of 12,15-Dichloro[3.0] orthometacyclophane - correlations between molecular structure and circular dichroism spectra of a biphenylophane, Tetrahedron Asymmetry, 10, (1999), 2153-2164. DOI:10.1016/S0957-4166(99)00220-7⁶⁷¹
46.	S. Grimme und S. D. Peyerimhoff, Theoretical study of circular dichroism spectra in the vacuum ultraviolett in The role of Rydberg states in spectroscopy an reactivity (editor C. Sandorfy), Kluwer Academic Publishers, (1999).
45.	S. Grimme, S. D. Peyerimhoff, H. Bouas-Laurent, J.-P. Desvergne, H.-D. Becker, S. M. Sarge and H. Dreeskamp, Calorimetric and quantum chemical studies of some photodimers of anthracenes, Physical Chemistry - Chemical Physics, 1, (1999), 2457. DOI:10.1039/a900965e⁶⁷²
44.	U. Wörsdörfer, F. Vögtle, M. Nieger, M. Waletzke, S. Grimme, F. Glorius und A. Pfaltz, A new planar chiral bipyridine ligand, Synthesis, (1999), 597. DOI:10.1055/s-1999-3443⁶⁷³
43.	S. Grimme, W. Mennicke, F. Vögtle und M. Nieger, Experimental and theoretical studies of a chiral azulenophane: synthesis, structure and circular dichroism spectra of 14,17-dimethyl-[2](1,3) azuleno[2]paracyclophane, J. Chem. Soc., Perkin Transactions 2, (1999), 521. DOI:10.1039/a808320g⁶⁷⁴
42.	S. Grimme, Wie chiral ist ein Molekül?, Chemie in unserer Zeit, 33, (1999), 370. DOI:10.1002/ciuz.19990330608⁶⁷⁵

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1998

41.	B. Kiupel, C. Niederalt, M. Nieger, S. Grimme und F. Vögtle, Geländerhelicale Moleküle, Angew. Chem., 110, (1998), 3206. DOI:10.1002/(SICI)1521-3757(19981102)110:21<3206::AID-ANGE3206>3.0.CO;2-Q⁶⁷⁶
40.	J. Behr, R. Braun, S. Grimme, M. Kummer, H.-D. Martin, B. Mayer, M. R. Rubin und C. Ruck, Multichromophoric systems by Diels-Alder reaction of barrelene with o-benzoquinones: tetracyclo[6.2.2.2 ^3,6.0^2,7]tetradeca-9,11,13-triene-4,5-diones, Eur. J. Org. Chem., (1998), 2339. DOI:10.1002/(SICI)1099-0690(199811)1998:11<2339::AID-EJOC2339>3.0.CO;2-2⁶⁷⁷
39.	S. Grimme, Continuous symmetry measures for electronic wavefunctions, Chem. Phys. Lett., 297, (1998), 15. DOI:10.1016/S0009-2614(98)01101-4⁶⁷⁸
38.	V. Huber, K. R. Asmis, A.-C. Sergenton, M. Allan und S. Grimme, Electron-energy-loss and DFT/SCI study of the singlet and triplet excited states and electron attachment energies of tetramethylsilane, hexamethyldisilane, tris-(trimetylsilyl)- silane and tetramethoxysilane, J. Phys. Chem. A, 102, (1998), 3524. DOI:10.1021/jp980537n⁶⁷⁹
37.	A. B. J. Parusel, W. Nowak, S. Grimme und G. Köhler, A comparative theoretical study on charge transfer fluorescence probes: 6-propanoyl-2-(N,N-dimethylamino) naphthalene and derivatives, J. Phys. Chem. A, 102, (1998), 7149. DOI:10.1021/jp981540+⁶⁸⁰
36.	S. Grimme, A. Sobanski, J. Harren und F. Vögtle, Structur-chiroptic relations of planar chiral and helical molecules, Eur. J. Org. Chem., (1998), 1491. DOI:10.1002/(SICI)1099-0690(199808)1998:8<1491::AID-EJOC1491>3.0.CO;2-6⁶⁸¹
35.	A. B. J. Parusel, G. Köhler und S. Grimme, Density functional study of excited charge transfer state formation in 4-(N,N-dimethylamino)benzonitrile, J. Phys. Chem. A, 102, (1998), 6297. DOI:10.1021/jp9800867⁶⁸²
34.	M. Habel, C. Niederalt, S. Grimme, M. Nieger und F. Vögtle, The first 1,10-diaza[2.2]metacyclophanes - strained medium membered heterocycles, Eur. J. Org. Chem., (1998), 1471. DOI:10.1002/(SICI)1099-0690(199807)1998:7<1471::AID-EJOC1471>3.0.CO;2-E⁶⁸³
33.	S. Grimme, M. Woeller, S. D. Peyerimhoff, D. Danovich und S. Shaik, Theoretical study of the radiationless decay channels of triplet state norbornene, Chem. Phys. Lett., 287, (1998), 601. DOI:10.1016/S0009-2614(98)00179-1⁶⁸⁴
32.	S. Grimme, I. Pischel, S. Laufenberg und F. Vögtle, Synthesis, structure and chiroptical properties of the first 4-Oxa[7]paracyclophane, Chirality, 10, (1998), 147. DOI:10.1002/chir.23⁶⁸⁵

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1997

31.	C. Bulliard, M. Allan, J. M. Smith, D. A. Hrovat, W. T. Borden und S. Grimme, Singlet and triplet excited states of a pyramidalized alkene - electron-energy-loss spectra, photoelectron spectra and calculations of the excited states of tricyclo[3.3.3.0^3,7]undec-3(7)-ene, Chem. Phys., 225, (1997), 153. DOI:10.1016/S0301-0104(97)00224-3⁶⁸⁶
30.	F. Pulm, J. Schramm, H. Lagier, J. Hormes, S. Grimme und S. D. Peyerimhoff, Theoretical and experimental investigations of the electronic circular dichroism and absorption spectra of alkylsubstituted camphorderivatives, Chem. Phys., 224, (1997), 143. DOI:10.1016/S0301-0104(97)00258-9⁶⁸⁷
29.	U. Hohm, D. Goebel und S. Grimme, Experimental and theoretical study of the dipole polarizability of ferrocene Fe(C₅₅)₂, Chem. Phys. Lett., 272, (1997), 328. DOI:10.1016/S0009-2614(97)00556-3⁶⁸⁸
28.	C. Engemann, G. Köhring, A. Pantelouris, J. Hormes, S. Grimme, S. D. Peyerimhoff, J. Clade, F. Frick und M. Jansen, Experimental and theoretical investigations of the x-ray absorption near edge spectra (XANES) of P₄O₆ and P₄O₆X (X=O, S, Se), Chem. Phys., 221, (1997), 189. DOI:10.1016/S0301-0104(97)00160-2⁶⁸⁹
27.	S. Grimme, Bond and atomization energies of C₆₀ and C₇₀ fullerenes, J. Mol. Struct. (Theochem), 398, (1997), 301. DOI:10.1016/S0166-1280(96)04931-7⁶⁹⁰

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1996

26.	S. Grimme, I. Pischel, M. Nieger und F. Vögtle, X-Ray and quantum chemical studies of strained phenanthrenes, J. Chem. Soc., Perkin Trans. 2, (1996), 2771. DOI:10.1039/P29960002771⁶⁹¹
25.	I. Frank, S. Grimme und S. D. Peyerimhoff, Quantum chemical investigations of the thermal and photoinduced proton-transfer Reactions of 2-(2',4'-Dinitrobenzyl)pyridine, J. Phys. Chem., 100, (1996), 16187. DOI:10.1021/jp960923+⁶⁹²
24.	G. Pohlers, H. Dreeskamp und S. Grimme, The mechanism of photochemical C-O or C-S bond cleavage of aryl(thio)ethers, J. Photochem. Photobiol. A: Chem., 95, (1996), 41. DOI:10.1016/1010-6030(95)04239-3⁶⁹³
23.	J. Issberner, M. Böhme, S. Grimme, M. Nieger, W. Paulus und F. Vögtle, Poly(amine/imine) dendrimers bearing planar chiral terminal groups - synthesis and chiroptical properties, Tetrahedron: Asymmetry, 7, (1996), 2223. DOI:10.1016/0957-4166(96)00277-7⁶⁹⁴
22.	S. Grimme, Density functional calculations with configuration interaction for the excited states of molecules, Chem. Phys. Lett., 259, (1996), 128. DOI:10.1016/0009-2614(96)00722-1⁶⁹⁵
21.	S. Grimme, Theoretical bond and strain energies of molecules derived from properties of the charge density at bond critical points, J. Am. Chem. Soc., 118, (1996), 1529. DOI:10.1021/ja9532751⁶⁹⁶
20.	I. Pischel, S. Grimme, S. Kotila, M. Nieger und F. Vögtle, A configurationally stable pyrrolohelicene: experimental and theoretical structure-chiroptic relationships, Tetrahedron: Asymmetry, 7, (1996), 109. DOI:10.1016/0957-4166(95)00427-0⁶⁹⁷
19.	S. Grimme und S. D. Peyerimhoff, Theoretical study of the structures and racemization barriers of [n]helicenes (n=3-6,8), Chem. Phys., 204, (1996), 411. DOI:10.1016/0301-0104(95)00275-8⁶⁹⁸

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1995

18.	C. Niederalt, S. Grimme und S. D. Peyerimhoff, Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical ations of naphthalene, anthracene and phenanthrene, Chem. Phys. Lett., 245, (1995), 455. DOI:10.1016/0009-2614(95)01012-X⁶⁹⁹
17.	I. Frank, S. Grimme, M. von Arnim und S. D. Peyerimhoff, The solvent shift in the n?? excitation of CH₂OnH₂ O: An MRD-CI investigation using effective potentials for the representation of the water molecules, Chem. Phys., 199*, (1995), 145. DOI:10.1016/0301-0104(95)00223-B⁷⁰⁰
16.	I. Frank, S. Grimme, S. D. Peyerimhoff, B. Sauter und C. Bräuchle, Theoretical investigation of the relation of hole-burning properties and the electronic structure of chemisorbed dyes, J. Chem. Phys., 103, (1995), 219. DOI:10.1063/1.469635⁷⁰¹
15.	D. Wortmann-Saleh, S. Grimme, B. Engels, D. Müller und F. Vögtle, A study of the N-inversion barrier and the circular dichroism spectra of 1-thia-10-aza[2.2]metacyclophane, J. Chem. Soc. Perkin Trans. 2, (1995), 1185. DOI:10.1039/P29950001185⁷⁰²
14.	S. Grimme, I. Pischel, F. Vögtle und M. Nieger, Experimental and theoretical study of dithia[n]metacyclophanes: syntheses, chiroptical properties and conformational analysis, J. Am. Chem. Soc., 117, (1995), 157. DOI:10.1021/ja00106a019⁷⁰³

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1994

13.	S. Grimme und S. D. Peyerimhoff, Theoretical study of the valence isomerization of anthracene and 9-tert-butylanthracene to their Dewar forms in ground and excited states, J. Phys. Chem., 98, (1994), 12927. DOI:10.1021/j100100a019⁷⁰⁴
12.	S. Grimme, R. Lemmerz und F. Vögtle, A chiral Adamantanophane: preparation, enantiomer separation, theoretical and experimental circular dichroism and absolute configuration, Chem. Ber., 127, (1994), 2081. DOI:10.1002/cber.19941271034⁷⁰⁵
11.	G. Pohlers, S. Grimme und H. Dreeskamp, Chemically induced dynamic nuclear polarization and fluorescence spectroscopy studies of the C-O bond cleavage of a- and b-1,1-dimethyl-naphtylether, J. Photochem. Photobiol. A: Chem., 79, (1994), 153. DOI:10.1016/1010-6030(93)03748-6⁷⁰⁶
10.	I. Frank, S. Grimme und S. D. Peyerimhoff, Ab initio study of the isomerization of substituted benzenes and [6]paracyclophanes to the Dewar benzene isomers, J. Am. Chem. Soc., 116, (1994), 5949. DOI:10.1021/ja00092a051⁷⁰⁷
9.	S. Grimme, MRD-CI studies of vertical excitation energies of unsaturated hydrocarbon molecules, J. Comp. Chem., 15, (1994), 424. DOI:10.1002/jcc.540150406⁷⁰⁸
8.	M. Carnell, S. Grimme und S. D. Peyerimhoff, Theoretical study of the circular dichroism and VUV spectra of trans-2,3-dimethyloxirane, Chem. Phys., 179, (1994), 385. DOI:10.1016/0301-0104(94)87015-2⁷⁰⁹

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1993

7.	S. Grimme, S. D. Peyerimhoff, S. Bartram, F. Vögtle, A. Breest und J. Hormes, Experimental and theoretical study of the circular dichroism spectra of oxa- and thia[2.2]metacyclophane, Chem. Phys. Lett., 213, (1993), 32. DOI:10.1016/0009-2614(93)85414-J⁷¹⁰
6.	G. Grimme, S. Grimme, P. G. Jones und P. Boldt, AM1 and X-ray studies of the structures and isomerization reactions of Indigo dyes, Chem. Ber., 126, (1993), 1015. DOI:10.1002/cber.19931260423⁷¹¹
5.	S. Grimme, Ab initio study of the structures and dipole moment of azulene, Chem. Phys. Lett., 201, (1993), 67. DOI:10.1016/0009-2614(93)85035-M⁷¹²

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1992

4.	S. Grimme, Theoretical study of [4]paracyclophane and its dewar benzene and prismane valence isomers, J. Am. Chem. Soc., 114, (1992), 10542. DOI:10.1021/ja00052a058⁷¹³
3.	S. Grimme und H.-G. Löhmannsröben, MO theoretical investigation of strained PAH molecules: effects of methyl substituents in ground and excited states, J. Phys. Chem., 96, (1992), 7005. DOI:10.1021/j100196a029⁷¹⁴
2.	S. Grimme und H. Dreeskamp, Singlet and triplet state photodissociation of C-O and C-N bonds in aromatic acetones studied by ¹H-CIDNP spectroscopy, J. Photochem. Photobiol. A. Chem., 65, (1992), 371. DOI:10.1016/1010-6030(92)80018-Q⁷¹⁵
1.	S. Grimme, MO theoretical investigation on the photodissociation of carbon-oxygen bonds in aromatic compounds, Chem. Phys., 163, (1992), 313. DOI:10.1016/0301-0104(92)87112-M⁷¹⁶

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