Publications Prof. Dr. Stefan Grimme

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

2025

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. Biomol. Chem., (2025), 23, 2180–2189. DOI: 10.1021/jacs.4c16123¹⁷
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/d4ob01911c¹⁸
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.4c03192¹⁹

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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.4c00801²⁰
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.4c03273²¹
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.4c01524²²
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.4c09885²³
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.4c06989²⁴
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.4c00299²⁵
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.202411092²⁶
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: 10.1063/5.0230341²⁷
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.4c03215²⁸
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.4c00137²⁹
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: 10.1063/5.0216715³⁰
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.27472³¹
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/s42004-024-01247-7³²
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/D4CP01514B³³
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.202400754³⁴
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.202401776³⁵
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.4c04561³⁶
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.4c04846³⁷
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.2024.100959³⁸
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.202405911³⁹
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.4c01649⁴⁰
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.202401776³⁵
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: 10.1063/5.0206380⁴¹
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-2023-0088⁴²
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/d3cp06217a⁴³
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/d4ob00404c⁴⁴
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: 10.1063/5.0197592⁴⁵
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.3c04539⁴⁶
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.3c03551⁴⁷
675.	P. O. Dral, B. Hourahine, S. Grimme, Modern semiempirical electronic structure methods, J. Chem. Phys., (2024), 160, 040401. DOI: 10.1063/5.0196138⁴⁸
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.3c08131⁴⁹
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.3c01832⁵⁰
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/D3CP05556F⁵¹
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/D3CC05728C⁵²
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.202300839⁵³
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.202303901⁵⁴
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.202314238⁵⁵
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/d3dt03506a⁵⁶
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.27248⁵⁷

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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.3c01906⁵⁸
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.3c00634⁵⁹
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.3c01626⁶⁰
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.3c00896⁶¹
661.	L. Wittmann, H. Neugebauer, S. Grimme, and M. Bursch, Dispersion-corrected r²SCAN based double-hybrid functionals, J. Chem. Phys., (2023), 159, 224103. DOI: 10.1063/5.0174988⁶²
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.3c08029⁶³
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.3c00717⁶⁴
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: 10.1063/5.0172373⁶⁵
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.202302662⁶⁶
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.202302558⁶⁷
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: 10.1063/5.0167484⁶⁸
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.3c02911⁶⁹
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.202312587⁷⁰
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/d3cc02684a⁷¹
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.27185⁷²
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.202305295⁷³
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.3c04382⁷⁴
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.2c03555⁷⁵
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.202305295⁷³
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.202309525⁷⁶
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.202308752⁷⁷
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.3c01887⁷⁸
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-x⁷⁹
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/d3cc01139a⁸⁰
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.202301919⁸¹
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/d3cc01571h⁸²
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/d3cc02142d⁸³
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.3c00165⁸⁴
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/d3ra01705b⁸⁵
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.3c03270⁸⁶
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/d3cp02178e⁸⁷
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.27185⁸⁸
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-0042-1753141⁸⁹
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.2c05755⁹⁰
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.202203428⁹¹
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/d2dt04149a⁹²
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.202217725⁹³
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: 10.1063/5.0137838⁹⁴
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: 10.1063/5.0132892⁹⁵
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.202214477⁹⁶
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.202202602⁹⁷
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: 10.1063/5.0133026⁹⁸
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.26870⁹⁹

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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.2c00209¹⁰⁰
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/d2cp02827a¹⁰¹
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.2c00463¹⁰²
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/d2gc01828d¹⁰³
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.2c00905¹⁰⁴
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.202200240¹⁰⁵
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/d2cp04049b¹⁰⁶
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.202202953¹⁰⁷
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/d2sc05011k¹⁰⁸
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/d2em00271j¹⁰⁹
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.2c02395¹¹⁰
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.202200508¹¹¹
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.202205735¹¹²
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.202200539¹¹³
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.202201701¹¹⁴
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.202209241¹¹⁵
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.2c02951¹¹⁶
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/d2cp00590e¹¹⁷
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.202200318¹¹⁸
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.1c03900¹¹⁹
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.2c02439¹²⁰
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.202200698¹²¹
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.202200408¹²²
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/d1cp05805c¹²³
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.202200529¹²⁴
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.2c00239¹²⁵
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.202200666¹²⁶
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: 10.1063/5.0086040¹²⁷
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.202115272¹²⁸
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/d1cc05943b¹²⁹
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.1c03453¹³⁰
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.202200248¹³¹
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.202113905¹³²
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/d2cc00345g¹³³
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.1c10881¹³⁴
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/d1cc05943b¹²⁹
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.1c06935¹³⁵
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.26788¹³⁶
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/d1cc05759f¹³⁷

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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.202100835¹³⁸
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.1c03457¹³⁹
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/s41467-021-26688-9¹⁴⁰
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.202111869¹⁴¹
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.1c09976¹⁴²
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.1c03142¹⁴³
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.202111486¹⁴⁴
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.202112233¹⁴⁵
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.202101127¹⁴⁶
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.1c02008¹⁴⁷
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.202100041¹⁴⁸
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.1c02911¹⁴⁹
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.1c00659¹⁵⁰
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.1c00098¹⁵¹
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: 10.1063/5.0061187¹⁵²
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.1c02299¹⁵³
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.202100674¹⁵⁴
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.202106846¹⁵⁵
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.1c05598¹⁵⁶
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.1c02244¹⁵⁷
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/d1sc01381e¹⁵⁸
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.202105909¹⁵⁹
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.1c00471¹⁶⁰
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: 10.1063/5.0057024¹⁶¹
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.1c03463¹⁶²
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.202102739¹⁶³
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.1c00078¹⁶⁴
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.202102679¹⁶⁵
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/d1cp01333e¹⁶⁶
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.1c00971¹⁶⁷
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/d1sc00621e¹⁶⁸
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.1c02362¹⁶⁹
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.202016968¹⁷⁰
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.202100086¹⁷¹
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-2020-0392¹⁷²
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.202100013¹⁷³
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.0c01306¹⁷⁴
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.202004525¹⁷⁵
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.0c11482¹⁷⁶
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.202013561¹⁷⁷
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 ¹⁷⁸
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: 10.1063/5.0040021¹⁷⁹
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.202003754¹⁸⁰
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.0c02907¹⁸¹
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/d0cp04696e¹⁸²

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/D0CP00502A¹⁸³
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.202000981¹⁸⁴
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.0c08617¹⁸⁵
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 ¹⁸⁶
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/d0cp04920d¹⁸⁷
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.0c00990¹⁸⁸
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.0c00877¹⁸⁹
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.0c00877¹⁸⁹
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 ¹⁹⁰
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.202004239¹⁹¹
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 ¹⁹²
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.0c01930¹⁹³
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.0c05857¹⁹⁴
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.0c03118¹⁹⁵
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 ¹⁹⁶
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/d0sc01026j¹⁹⁷
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.202000604¹⁹⁸
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 ¹⁹⁹
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 ²⁰⁰
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 ²⁰¹
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 ²⁰²
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: 10.1063/5.0004465²⁰³
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 ²⁰⁴
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 ²⁰⁵
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 ²⁰⁶

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 ²⁰⁷
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 ²⁰⁸
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 ²⁰⁹
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 ²¹⁰
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 ²¹¹
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 ²¹²
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 ²¹³
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 ²¹⁴
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.9b02011²¹⁵
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 ²¹⁶
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 ²¹⁷
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 ²¹⁸
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 ²¹⁹
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 ²²⁰
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 ²²¹
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 ²²²
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 ²²³
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 ²²⁴
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 ²²⁵
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 ²²⁶
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 ²²⁷
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 ²²⁸
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 ²²⁹
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 ²³⁰
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 ²³¹
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 ²³²
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 ²³³
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 ²³⁴
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 ²³⁵

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.201804777²³⁶
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 ²³⁷
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/s10822-018-0145-7 ²³⁸
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 ²³⁹
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 ²⁴⁰
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 ²⁴¹
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 ²⁴²
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/s41467-018-05210-8 ²⁴³
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 ²⁴⁴
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 ²⁴⁵
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 ²⁴⁶
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 ²⁴⁷
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 ²⁴⁸
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 ²⁴⁹
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 ²⁵⁰
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 ²⁵¹
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 ²⁵²
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/c7sc04394e²⁵³
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: 10.1063/1.5013122²⁵⁴
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 ²⁵⁵

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.7b09175²⁵⁶
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 ²⁵⁷
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.201705276²⁵⁸
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 ²⁵⁹
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 ²⁶⁰
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.201708266²⁶¹
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 ²⁶²
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.24922²⁶³
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 ²⁶⁴
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.201702528²⁶⁵
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 ²⁶⁶
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 ²⁶⁷
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 ²⁶⁸
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 ²⁶⁹
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 ²⁷⁰
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 ²⁷¹
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 ²⁷²
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 ²⁷³
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 ²⁷⁴
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 ²⁷⁵
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 ²⁷⁶
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 ²⁷⁷
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 ²⁷⁸
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 ²⁷⁹
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 ²⁸⁰
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 ²⁸¹
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 ²⁸²
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 ²⁸³
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 ²⁸⁴
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 ²⁸⁵
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 ²⁸⁶
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 ²⁸⁷
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 ²⁸⁸
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 ²⁸⁹
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 ²⁹⁰
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 ²⁹¹
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 ²⁹²
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 ²⁹³
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 ²⁹⁴

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 ²⁹⁵
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 ²⁹⁶
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 ²⁹⁷
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 ²⁹⁸
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 ²⁹⁹
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 ³⁰⁰
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 ³⁰¹
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 ³⁰²
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 ³⁰³
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 ³⁰⁴
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 ³⁰⁵
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 ³⁰⁶
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 ³⁰⁷
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 ³⁰⁸
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 ³⁰⁹
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 ³¹⁰
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 ³¹¹
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 ³¹²
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 ³¹³
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/e2016-70153-2 ³¹⁴
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 ³¹⁵
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 ³¹⁶
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 ³¹⁷
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 ³¹⁸
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 ³¹⁹
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 ³²⁰
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 ³²¹
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 ³²²
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 ³²³
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 ³²⁴
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 ³²⁵
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 ³²⁶
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/c5dt03346b³²⁷
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.201509548³²⁸

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 ³²⁹
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 ³³⁰
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.5b09526³³¹
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 ³³²
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 ³³³
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 ³³⁴
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 ³³⁵
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.2015.05.097 ³³⁶
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 ³³⁷
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.5b00296³³⁸ 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.5b01016³³⁹
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.1313³⁴⁰
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: 10.1063/1.4927476³⁴¹
379.	B. Hartke, S. Grimme, Reactive force fields made simple, Phys. Chem. Chem. Phys. (2015), 17, 16715-16718. DOI: 10.1039/c5cp02580j³⁴²
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/c5ob00634a³⁴³
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/c5cp01417d³⁴⁴
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.5b00083³⁴⁵
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: 10.1063/1.4919079³⁴⁶
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.5b01680³⁴⁷
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 ³⁴⁸
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: 10.1063/1.4916070³⁴⁹
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 ³⁵⁰
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 ³⁵¹
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 ³⁵²
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.201405989³⁵³
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 ³⁵⁴
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.201404404³⁵⁵
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_543³⁵⁶

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/jp5096618³⁵⁷
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/jz5021313³⁵⁸
362.	L. Goerigk, S. Grimme, Double-hybrid density functionals, WIREs Comput. Mol. Sci., (2014), 4, 576-600. DOI: 10.1002/wcms.1193³⁵⁹
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 ³⁶⁰
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 ³⁶¹
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/c4cp02547d³⁶²
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 ³⁶³
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/ct500573f³⁶⁴
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.201402017³⁶⁵
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/ic500264k³⁶⁶
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 ³⁶⁷
353.	J. Moellmann, S. Grimme, DFT-D3 Study of Some Molecular Crystals, J. Phys. Chem. C, (2014), 118, 7615-7621. DOI: 10.1021/jp501237c³⁶⁸
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/c4cp01500b³⁶⁹
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 ³⁷⁰
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/ja5028293³⁷¹
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 ³⁷²
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.2014.02.023 ³⁷³
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.10.131 ³⁷⁴
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/jz500755u³⁷⁵
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/c3cp54517b³⁷⁶
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_488³⁷⁷
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/jp411616b³⁷⁸
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/jp500172b³⁷⁹
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/c3sc52327f³⁸⁰
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/ja4121567³⁸¹
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.201308651³⁸²
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/ja4118335³⁸³

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/ja408815k³⁸⁴
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: 10.1063/1.4826929³⁸⁵
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: 10.1080/00268976.2013.781695³⁸⁶
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.201306299³⁸⁷
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/jp406658y³⁸⁸
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/s00214-013-1399-8³⁸⁹
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.201304674³⁹⁰
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/jp4043914³⁹¹
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/c3cp52293h³⁹²
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.9.185³⁹³
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.201300233³⁹⁴
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/ja402525c³⁹⁵
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/om4004225³⁹⁶
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/om400543v³⁹⁷
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/om400386x³⁹⁸
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.201300761³⁹⁹
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 ⁴⁰⁰
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.201303166⁴⁰¹
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.23317⁴⁰²
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.201300012⁴⁰³
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/c3sc50347j⁴⁰⁴
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/c3sc00099k⁴⁰⁵
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.2013.03.001⁴⁰⁶
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.201300158⁴⁰⁷
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/ct301112m⁴⁰⁸
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_386⁴⁰⁹
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_389⁴¹⁰
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/ja400135d⁴¹¹
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/ct301081n⁴¹²
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.201208750⁴¹³
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/ar3000844⁴¹⁴
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/jp3075207⁴¹⁵
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.201205209⁴¹⁶
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/C2SC21161K⁴¹⁷
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/ct300813c⁴¹⁸

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/jo302156p⁴¹⁹
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.2012.08.028⁴²⁰
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/ct300372x⁴²¹
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/C2CP42677C⁴²²
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/C2CC36189B⁴²³
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.1110⁴²⁴
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:10.1088/0953-8984/24/42/424206⁴²⁵
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.201204007⁴²⁶
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/C2DT31363D⁴²⁷
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.2012.06.039⁴²⁸
291.	S. Grimme, Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory, Chem. Eur. J., (2012), 18, 9955-9964. DOI:10.1002/chem.201200497⁴²⁹
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/c2dt30562c⁴³⁰
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/c2dt30321c⁴³¹
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.201101011⁴³²
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.23004⁴³³
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/ja302652a⁴³⁴
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/om300099g⁴³⁵
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/ja211856m⁴³⁶
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/jp2112632⁴³⁷
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:10.1063/1.3700154⁴³⁸
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.201200094⁴³⁹
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/C2CS15244D⁴⁴⁰
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/ja300228a⁴⁴¹
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/c2cp24096c⁴⁴²
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/ja210160k⁴⁴³
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.201100099⁴⁴⁴
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.758⁴⁴⁵

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/ct200644w⁴⁴⁶
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.201103615⁴⁴⁷
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.201100521⁴⁴⁸
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.201100826⁴⁴⁹
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.201003560⁴⁵⁰
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/c1dt10867k⁴⁵¹
267.	M. Korth, S. Grimme, M. D. Towler, The Lithium-Tiophene Riddle Revisited, J. Phys. Chem. A (2011), 115, 11734-11739. DOI:10.1021/jp204132g⁴⁵²
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/jp203963f⁴⁵³
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/ja2070347⁴⁵⁴
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/ct200380v⁴⁵⁵
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/ja204955f⁴⁵⁶
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/ja205538t⁴⁵⁷
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/c1cp20591a⁴⁵⁸
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/om200569k⁴⁵⁹
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.201101622⁴⁶⁰
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.201100286⁴⁶¹
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.201101051⁴⁶²
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.20893w⁴⁶³
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.201002474w⁴⁶⁴
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.201000881w⁴⁶⁵
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/jo200171w⁴⁶⁶
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.201100127⁴⁶⁷
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.201008081⁴⁶⁸
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/ja1092369⁴⁶⁹
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/ic102489k⁴⁷⁰
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.21759⁴⁷¹

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.30⁴⁷²
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.201000189⁴⁷³
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/c0cp02984j⁴⁷⁴
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/ct100466k⁴⁷⁵

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:10.1080/00268976.2010.519729⁴⁷⁶
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.201001224⁴⁷⁷
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/c0cc02569k⁴⁷⁸
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/ol1016417⁴⁷⁹
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.201000153⁴⁸⁰
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/jo101218z⁴⁸¹
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.201002138⁴⁸²
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/C003432K⁴⁸³
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/c0nj00142b⁴⁸⁴
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/b925849c⁴⁸⁵
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:10.1063/1.3418614⁴⁸⁶
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/c003951a⁴⁸⁷
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-0029-1219930⁴⁸⁸
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:10.1063/1.3382344⁴⁸⁹
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/ic9024662⁴⁹⁰
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/jz100218y⁴⁹¹
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.200906697⁴⁹²
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/b925334c⁴⁹³
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.200900376⁴⁹⁴
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.200905484⁴⁹⁵
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/ct900489g⁴⁹⁶

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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/ja905617g⁴⁹⁷
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/b915924j⁴⁹⁸
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.200900360⁴⁹⁹
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.200900886⁵⁰⁰
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-0029-1217071⁵⁰¹
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.200900181⁵⁰²
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/ct9003299⁵⁰³
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.2009.07.016⁵⁰⁴
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/jp904542k⁵⁰⁵
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/ja903511s⁵⁰⁶
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.200901331⁵⁰⁷
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.200901636⁵⁰⁸
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/b907260h⁵⁰⁹
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/jp9042864⁵¹⁰
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:10.1063/1.3149780⁵¹¹
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/B902315A⁵¹²
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.200802344⁵¹³
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/om8009975⁵¹⁴
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/ar800241t⁵¹⁵
202.	M. Korth, S. Grimme, Mindless DFT Benchmarking, J. Chem. Theor. Comp. (2009), 5, 993-1003. DOI:10.1021/ct800511q⁵¹⁶
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.200805751⁵¹⁷
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/ja8084302⁵¹⁸
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/jp9003938⁵¹⁹
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:10.1063/1.3062842⁵²⁰
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/jp807366r⁵²¹
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.200800718⁵²²

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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/jp8051664⁵²³
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.200802735⁵²⁴
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.200801377⁵²⁵
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.200800652⁵²⁶
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.2008.08.107⁵²⁷
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.200800787⁵²⁸
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.200800578⁵²⁹
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/b810108f⁵³⁰
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.20551⁵³¹
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/ct800003n⁵³²
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/b803508c⁵³³
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.200700353⁵³⁴
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/b718710f⁵³⁵
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/b718788b⁵³⁶
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.2008.02.023⁵³⁷
180.	S. Grimme, Do special noncovalent p-p stacking interactions really exist?, Angew. Chem. Int. Ed. 47, (2008), 3430-3434. DOI:10.1002/anie.200705157⁵³⁸
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/ar700208h⁵³⁹
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.200705615⁵⁴⁰
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/jp077592t⁵⁴¹
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.200700954⁵⁴²
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.2007.08.005⁵⁴³
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.200700802⁵⁴⁴
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.200700649⁵⁴⁵

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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.200734041⁵⁴⁶
171.	C. Mück-Lichtenfeld, S. Grimme, Structure and binding energies of the porphine dimer, Molecular Physics, 105, (2007), 2793-2798. DOI:10.1080/00268970701635543⁵⁴⁷
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/b710475h⁵⁴⁸
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.200700261⁵⁴⁹
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-2007-993748⁵⁵⁰
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/jo7017558⁵⁵¹
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.200700781⁵⁵²
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.2007.05.017⁵⁵³
164.	S. Grimme, F. Neese, Double-hybrid density functional theory for excited electronic states of molecules, J. Chem. Phys. 127, (2007), 154116-18. DOI:10.1063/1.2772854⁵⁵⁴
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/b709655k⁵⁵⁵
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/ja073657u⁵⁵⁶
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/jo071216n⁵⁵⁷
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.20709⁵⁵⁸
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.200701650⁵⁵⁹
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/jp073596m⁵⁶⁰
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/jp0720791⁵⁶¹
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/b704725h⁵⁶²
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/jp070589p⁵⁶³
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/jp071709w⁵⁶⁴
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:10.1063/1.2712433⁵⁶⁵
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/jo062446p⁵⁶⁶
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.200603347⁵⁶⁷
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/b615319b⁵⁶⁸
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/ct600224b⁵⁶⁹
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:10.1088/0953-4075/40/1/009⁵⁷⁰

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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/b607906g⁵⁷¹
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.2006.11.020⁵⁷²
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/jo061855i⁵⁷³
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/b612585a⁵⁷⁴
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/ja063655u⁵⁷⁵
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.200600087⁵⁷⁶
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.20495⁵⁷⁷
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.200600318⁵⁷⁸
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/b608478h⁵⁷⁹
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/jo0518654⁵⁸⁰
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.200504176⁵⁸¹
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.200500552⁵⁸²
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.200600448⁵⁸³
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:10.1063/1.2191044⁵⁸⁴
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/jp057329x⁵⁸⁵
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/b517340j⁵⁸⁶
131.	S. Grimme, Semiempirical hybrid density functional with perturbative second-order correlation, J. Chem. Phys. 124, (2006), 034108-16. DOI:10.1063/1.2148954⁵⁸⁷
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.200502440⁵⁸⁸ Angew. Chem. Int. Ed. 45, (2006), 625-629. DOI:10.1002/anie.200502440⁵⁸⁹
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.200500661⁵⁹⁰
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_020⁵⁹¹

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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:10.1063/1.2110165⁵⁹²
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/ct050122n⁵⁹³
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/ja053613q⁵⁹⁴
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/om050336n⁵⁹⁵
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/nature03955⁵⁹⁶
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.200401327⁵⁹⁷
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.200500100⁵⁹⁸
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:10.1063/1.1924389⁵⁹⁹
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/jp050036j⁶⁰⁰
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/la048461b⁶⁰¹
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.200401002⁶⁰²
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.200400967⁶⁰³
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.200400768⁶⁰⁴
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:10.1063/1.1846654⁶⁰⁵

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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.200400250⁶⁰⁶
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/om034201y⁶⁰⁷
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/om0495628⁶⁰⁸
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.200400132⁶⁰⁹
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/jp047289h⁶¹⁰
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/om049521b⁶¹¹
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.2004.06.050⁶¹²
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/ic049252h⁶¹³
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.20078⁶¹⁴
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.2004.05.063⁶¹⁵
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.200400091⁶¹⁶
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.200305584⁶¹⁷
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.200400001⁶¹⁸
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+⁶¹⁹
96.	M. Dierksen, S. Grimme, Density functional calculations of the vibronic structure of electronic absorption spectra, J. Chem. Phys. 120, (2004), 3544-3554. DOI:10.1063/1.1642595⁶²⁰
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/b314347c⁶²¹
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/om034214b⁶²²
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.10365⁶²³

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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.10320⁶²⁴
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.200304856⁶²⁵
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.200351240⁶²⁶
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)00250-7⁶²⁷
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/om030076e⁶²⁸
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:10.1063/1.1569242⁶²⁹
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.200390140⁶³⁰
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/b210030b⁶³¹
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/jp0275802⁶³²
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.200390047⁶³³
81.	O. Sieck, S. Schaller, S. Grimme, J. Liebscher, Efficient asymmetric synthesis of Reissert compounds, Synlett, 3, (2003), 337-340. DOI:10.1055/s-2003-37118⁶³⁴
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)00406-8⁶³⁵
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/jp021671h⁶³⁶
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.217.3.205.20464⁶³⁷

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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;2-8⁶³⁸
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/ja027925u⁶³⁹
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.10140⁶⁴⁰
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)00975-2⁶⁴¹
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/jp020550e⁶⁴²
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-D⁶⁴³
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-#⁶⁴⁴

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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-F⁶⁴⁵
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/jp003879d⁶⁴⁶
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.87.276402⁶⁴⁷
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-A⁶⁴⁸
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)00283-9⁶⁴⁹
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-K⁶⁵⁰
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)00356-6⁶⁵¹
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)00243-9⁶⁵²
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)01408-1⁶⁵³

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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-Q⁶⁵⁴ Angew. Chem. Int. Ed., 39, (2000), 3252-3255. DOI: 10.1002/1521-3773(20000915)39:18<3252::AID-ANIE3252>3.0.CO;2-P⁶⁵⁵
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)00654-0⁶⁵⁶
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)00442-5⁶⁵⁷
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/jp0003398⁶⁵⁸
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)00965-3⁶⁵⁹
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/ja991960s⁶⁶⁰
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/b000177p⁶⁶¹
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/jp000346w⁶⁶²

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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/a902491c⁶⁶³
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-S⁶⁶⁴
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)00313-4⁶⁶⁵
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:10.1063/1.479866⁶⁶⁶
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/jp990922s⁶⁶⁷
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)00220-7⁶⁶⁸
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/a900965e⁶⁶⁹
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-1999-3443⁶⁷⁰
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/a808320g⁶⁷¹
42.	S. Grimme, Wie chiral ist ein Molekül?, Chemie in unserer Zeit, 33, (1999), 370. DOI:10.1002/ciuz.19990330608⁶⁷²

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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-Q⁶⁷³
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;2-2⁶⁷⁴
39.	S. Grimme, Continuous symmetry measures for electronic wavefunctions, Chem. Phys. Lett., 297, (1998), 15. DOI:10.1016/S0009-2614(98)01101-4⁶⁷⁵
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/jp980537n⁶⁷⁶
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+⁶⁷⁷
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;2-6⁶⁷⁸
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/jp9800867⁶⁷⁹
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-E⁶⁸⁰
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)00179-1⁶⁸¹
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.23⁶⁸²

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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)00224-3⁶⁸³
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)00258-9⁶⁸⁴
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)00556-3⁶⁸⁵
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)00160-2⁶⁸⁶
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)04931-7⁶⁸⁷

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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/P29960002771⁶⁸⁸
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+⁶⁸⁹
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)04239-3⁶⁹⁰
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)00277-7⁶⁹¹
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)00722-1⁶⁹²
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/ja9532751⁶⁹³
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)00427-0⁶⁹⁴
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)00275-8⁶⁹⁵

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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-X⁶⁹⁶
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-B⁶⁹⁷
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:10.1063/1.469635⁶⁹⁸
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/P29950001185⁶⁹⁹
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/ja00106a019⁷⁰⁰

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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/j100100a019⁷⁰¹
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.19941271034⁷⁰²
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)03748-6⁷⁰³
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/ja00092a051⁷⁰⁴
9.	S. Grimme, MRD-CI studies of vertical excitation energies of unsaturated hydrocarbon molecules, J. Comp. Chem., 15, (1994), 424. DOI:10.1002/jcc.540150406⁷⁰⁵
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)87015-2⁷⁰⁶

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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-J⁷⁰⁷
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.19931260423⁷⁰⁸
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-M⁷⁰⁹

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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/ja00052a058⁷¹⁰
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/j100196a029⁷¹¹
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-Q⁷¹²
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-M⁷¹³

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