Prof. Dr. Barbara Kirchner

Publications

2024120232  20223   20214    20205    20196    20187    20178    20169    201510    201411    201312    201213    201114    201015    200916   2008   200717   200618   200519   200420   200321   200222   200123   200024   199925   199826   199727   199528

 

2025

264. H. Niemöller, J. Ingenmey, O. Holloczki, and B. Kirchner, Ab Initio Molecular Dynamics Simulations of Amino Acids and Their Ammonia-Based Analogues in Ammonia, J. Phys. Chem. B (2025), tba.  10.1021/acs.jpcb.4c0675129.
263. W. Dong, P. R. Rodrigues Batista, J. Blasius and B. Kirchner, Aromatic-aromatic interactions and hydrogen bonding in amino acid based ionic liquids, Phys. Chem. Chem. Phys. (2025), 27, 4457-4466.  10.1039/D4CP04385E30.
262. T. Frömbgen, P. Zaby, V. Alizadeh, J. L. F. Da Silva, B. Kirchner, T. C. Lourenço, Lessons learned on obtaining reliable dynamic properties for ionic liquids, ChemPhysChem (2025), e202401048.  10.1002/cphc.20240104831.

Top32

2024

261. L. Dick, P. R. Batista, P. Zaby, G. Manhart, V. Kopatz, L. Kogler, V. Pichler, F. Grebien, V. Bakos, B G. Plósz, N. Zlatkov Kolev, L. Kenner, B. Kirchner, O. Hollóczki, The adsorption of drugs on nanoplastics has severe biological impact, Sci. Rep. (2024), 14, 25853.  DOI: 10.1038/s41598-024-75785-433.
260. L. M. Denkler, M. A. Shekar, T. J. Ngan, L. Wylie, D. Abdullin, T. Hett, F. H. Pilz, B. Kirchner, O. Schiemann, P. Kielb, A. Bunescu, M. Engeser, G. Schnakenburg, A General Iron-Catalyzed Decarboxylative Oxygenation of Aliphatic Carboxylic Acids, Angew. Chem. Int. Ed. (2024), 63,  e202403292.  DOI: 10.1002/anie.20240329234.
259.

L. Dick, K. Buchmüller, B. Kirchner, Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations, J. Phys. Chem. B (2024), 128, 4472–4484.  DOI: 10.1021/acs.jpcb.3c0849335.
258. T. Frömbgen, J. N. Canongia Lopes, B. Kirchner, K. Shimizu, Unraveling the Morphology of [CnC1Im]Cl Ionic Liquids Combining Cluster and Aggregation Analyses, J. Phys. Chem. B (2024), 128, 3937–3945.  DOI: 10.1021/acs.jpcb.3c0831736.
257. V. Alizadeh , M. Garofalo , C. Urbach, B. Kirchner, A Hybrid Monte Carlo study of argon solidification, Z. Naturforsch. B (2024), 79, 283-291. DOI: 10.1515/znb-2023-010737.
256. J.-E. Shea, T. D. Crawford, B. Kirchner, G. V. Hartland, and William Aumiller, 2023: A Year in Review, J. Phys. Chem. B (2024), 128, 1-2. DOI: 10.1021/acs.jpcb.3c0786938.
255. T. Frömbgen, K. Drysch, P. Zaby, J. Dölz, J. Ingenmey, B. Kirchner, Quantum Cluster Equilibrium Theory for Multicomponent Liquids, J. Chem. Theory Comput. (2024), 20, 1838-1846. DOI: 10.1021/acs.jctc.3c0079939.

Top32

2023

254. S.Taherivardanjani, L. Wylie, R. Dötzer, B. Kirchner, Exploring the influence of the phosphorus-heteroatom substitution in Nnicotine on its electronic and vibrational spectroscopic properties , Chem. Eur. J. (2023), e202302534. DOI: 10.1002/chem.20230253440.
253. J. Blasius, K. Drysch, F. Pilz, T. Frömbgen, P. Kielb, B. Kirchner, Efficient Prediction of Mole Fraction Related Vibrational Frequency Shifts, J. Phys. Chem. Lett. (2023), 14, 10531–10536. DOI: 10.1021/acs.jpclett.3c0276141.
252. K. Ramazanova, A. K. Müller, P. Lönnecke, O. Hollóczki, B. Kirchner , E. Hey-Hawkins, Ring-opening reaction of 1-phospha-2-azanorbornenes via P‒N bond cleavage and reversibility studies, Molecules (2023), 28, 7163. DOI: 10.3390/molecules2820716342.
251. L. Dick, B. Kirchner, CONAN - A novel tool to create and analyze liquids in confined space, J. Chem. Inf. Model. (2023), 63, 6706-6716. DOI: 10.1021/acs.jcim.3c0107543(Open Access)
250. W. Dong, V. Alizadeh, J. Blasius, L. Wylie, L. Dick, Z. Fan, B. Kirchner, Locality in amino-acid based imidazolium ionic liquids, Phys. Chem. Chem. Phys. (2023), 25, 24678-24685. DOI: 10.1039/D3CP02671J44
249. Z. B. G. Fickenscher, P. Lönnecke, A. K. Müller, W. Baumann, B. Kirchner, E. Hey-Hawkins, Stronger Together! Mechanistic Investigation into Synergistic Effects during Homogeneous Carbon Dioxide Hydrogenation Using a Heterobimetallic Catalyst, Inorg. Chem. (2023), 62, 12750–12761. DOI: 10.1021/acs.inorgchem.3c0130345
248. L. Wylie, J. P. Barham, B. Kirchner, Solvent dependency of catalyst-substrate aggregation through π-π stacking in photoredox catalysis, ChemPhysChem (2023). 24, e202300470. DOI: 10.1002/cphc.20230047046
247. L. Wylie, M. Keri, A. Udvardy, O. Hollóczki, B. Kirchner, On the rich chemistry of Grotthuss diffusion in Pseudo-protic Ionic Liquids, ChemSusChem (2023). DOI: 10.1002/cssc.20230053547
246. J. Blasius, B. Kirchner, Selective Chirality Transfer to the Bis(trifluoromethylsulfonyl)imide Anion of an Ionic Liquid, Chem. Eur. J. (2023), 29, e202301239. DOI: 10.1002/chem.20230123948
245. T. Frömbgen, J. Blasius, L. Dick, K. Drysch, V. Alizadeh, L. Wylie, B. Kirchner, Reducing Uncertainties in and Analysis of Ionic Liquid Trajectories, Comprehensive Computational Chemistry (2024), 3, 692-722. DOI: 10.1016/B978-0-12-821978-2.00097-049
244. M. Barboiu, B. Kirchner, E. Perlt, A. Scarso, H2Open – Guest Editorial, ChemistryOpen. (2023), 12, e202300072. DOI: 10.1002/open.202300072 50
243. Z. B. G. Fickenscher, P. Lönnecke, A. K. Müller, O. Hollóczki, B. Kirchner, E. Hey-Hawkins, Synergistic Catalysis in Heterobimetallic Complexes for Homogeneous Carbon Dioxide Hydrogenation, Molecules (2023), 28, 2574. DOI: 10.3390/molecules2806257451

Top32

2022

242. T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner, Cluster Analysis in Liquids: A Novel Tool in TRAVIS, J. Chem. Inf. Model. (2022), 62, 5634-5644. DOI: 10.1021/acs.jcim.2c01244 52
241. L. Dick, T. Stettner, Y. Liu, S. Liu, B. Kirchner, Andrea Balducci, Hygroscopic protic ionic liquids as electrolytes for electric double layer capacitors, Energy Stor. Mater. (2022), 53, 744-753. DOI: 10.1016/j.ensm.2022.09.02553
240. S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives, J. Phys. Chem. A (2022), 126, 7070-7083. DOI: 10.1021/acs.jpca.2c0313354
239. H. Niemöller, J. Blasius, O. Hollóczki, B. Kirchner, How do alternative amino acids behave in water? A comparative ab initio molecular dynamics study of solvated α-amino acids and α-amino amidines, J. Mol. Liq. (2022), 367, 120282. DOI: 10.1016/j.molliq.2022.12028255
238. J. Blasius, P. Zaby, J. Dölz, B. Kirchner, Uncertainty quantification of phase transition quantities from cluster weighting calculations, J. Chem. Phys. (2022), 157, 014505. DOI: 10.1063/5.009305756
237. B. Kirchner, J. Ingenmey, M. von Domaros, E. Perlt, The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium, Molecules (2022), 27, 1286. DOI: 10.3390/molecules2704128657 (open access)
236. M. Sieland, M. Schenker, L. Esser, B. Kirchner, B. M. Smarsly, Ionic Liquid-Based Low-Temperature Synthesis of Crystalline Ti(OH)OF·0.66H2O: Elucidating the Molecular Reaction Steps by NMR Spectroscopy and Theoretical Studies, ACS Omega (2022), 7, 5350-5365. DOI: 10.1021/acsomega.1c065358
235. F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A. A. H. Pádua, P. A. Hunt, Charge transfer and polarisability in ionic liquids: a case study, Phys. Chem. Chem. Phys. (2022), 24, 3144-3162. DOI: 10.1039/D1CP04592J59
234. B. Kirchner, J. Blasius, V. Alizadeh, A. Gansäuer, O. Hollóczki, Chemistry Dissolved in Ionic Liquids. A Theoretical Perspective, J. Phys. Chem. B (2022), 126, 766-777. DOI: 10.1021/acs.jpcb.1c0909260
233. G. Marchelli, J. Ingenmey, O. Hollóczki, A. Chaumont, B. Kirchner, Hydrogen bonding and vaporization thermodynamics in hexafluoroisopropanol-acetone and -methanol mixtures. A joined cluster analysis and molecular dynamic study., ChemPhysChem. (2022), 23, 50-62. DOI: 10.1002/cphc.20210062061 (open access)
232. J. Blasius, P. Zaby, O. Hollóczki, B. Kirchner, Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!, J. Org. Chem. (2022), 87, 1867-1873. DOI: 10.1021/acs.joc.1c0093962
231. S. Taherivardanjani, R. Elfgen, W. Reckien, E. Suarez, E. Perlt, B. Kirchner, Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations , Adv. Theory Simul. (2022), 5, 2100293. DOI: 10.1002/adts.20210029363 (open access)

Top32

2021

230. J. B. Harper, B. Kirchner, P. Pavez, T. Welton, Non-traditional solvent effects in organic reactions, Phys. Chem. Chem. Phys. (2021), 23, 26028-26029. DOI: 10.1039/d1cp90187g64
229. T. N. Ramos, O. Hollóczki, B. Kirchner, B. Champagne, Self-aggregation of stilbazolium ion pairs in liquid chloroform. A molecular dynamics study, J. Mol. Liq. (2021), 344, 117735. DOI: 10.1016/j.molliq.2021.11773565
228. P. Zaby, J. Ingenmey, B. Kirchner, S. Grimme, S. Ehlert, 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: 10.1063/5.006118766
227. V. Alizadeh, B. Kirchner, Molecular level insight into the solvation of cellulose in deep eutectic solvents, J. Chem. Phys. (2021), 155, 084501. DOI: 10.1063/5.005833367
226. S. Gehrke, P. Ray, T. Stettner, A. Balducci, B. Kirchner, Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters, ChemSusChem. (2021), 14, 3315-3324. DOI: 10.1002/cssc.20210066068 (open access)
225. A. Szabadi, R. Elfgen, R. Maccieraldo, F. L. Kearns, L. H. Woodcock, B. Kirchner, C. Schröder, Comparison between ab initio and polarizable molecular dynamics simulations of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride in water, J. Mol. Liq. (2021), 337, 116521. DOI: 10.1016/j.molliq.2021.11652169 (open access)
224. V. Alizadeh, L. Esser, B. Kirchner, How is CO2 absorbed into a deep eutectic solvent?, J. Chem. Phys. (2021), 154, 094503. DOI:10.1063/5.003809370
223. I. Weber, J. Ingenmey, J. Schnaidt, B. Kirchner, J. Behm, Influence of Complexing Additives on the Reversible Deposition / Dissolution of Magnesium in an Ionic Liquid, ChemElectroChem (2021), 8, 390-402. DOI:10.1002/celc.20200148871 (open access)
222. B. Kirchner, J. Blasius, L. Esser, W. Reckien, Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non-Idle Environments, Adv. Theory Simul. (2021), 4, 2000223. DOI:10.1002/adts.20200022372 (open access)

Top32

2020

221. L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. Smarsly, B. Kirchner, TiCl4 Dissolved in Ionic Liquid Mixtures from Ab Initio Molecular Dynamics Simulations. Molecules, (2020), 26, 79. DOI: 10.3390/molecules26010079.73 (open access)
220. J. Ingenmey, O. Hollóczki, B. Kirchner, Ion Pairing in Ionic Liquids., Zhang S. (eds) Encyclopedia of Ionic Liquids. DOI:10.1007/978-981-10-6739-6_63-174
219. V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner, Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics, J. Phys. Chem. B (2020), 124, 7433-7443. DOI: 10.1021/acs.jpcb.0c0484475
218. J. Blasius, B. Kirchner, Cluster-Weighting in Bulk Phase Vibrational Circular Dichroism, J. Phys. Chem. B (2020), 124, 7272-7283. DOI: 10.1021/acs.jpcb.0c0631376
Cover77
ACS Articles on Request78
217. G. Marchelli, J. Ingenmey, B. Kirchner, Activity coefficients of binary methanol alcohol mixtures from cluster weighting, ChemistryOpen (2020), 9, 774-785. DOI: 10.1002/open.20200017179 (open access)
216. R. Macchieraldo, J. Ingenmey, B. Kirchner, Understanding the Complex Surface Interplay for Extraction. A Molecular Dynamics Study., Chem. Eur. J. (2020), 26, 14969-14977. DOI: 10.1002/chem.20200274480 (open access)
215. M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, TRAVIS — A free analyzer for trajectories from molecular simulation, J. Chem. Phys. (2020), 152 164105. DOI: 10.1063/5.000507881 (open access)
214. J. Blasius, R. Elfgen, O. Hollóczki, B. Kirchner, Glucose in dry and moist ionic liquid: Vibrational circular dichroism, IR, and possible mechanisms, Phys. Chem. Chem. Phys. (2020), 22, 10726-10737. DOI: 10.1039/C9CP06798A82
213. C. Siakati, R. Macchieraldo, B. Kirchner, F. Tielens, A. Peys, D. Seveno, Y. Pontikes, Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations, J. Non-Cryst. Solids (2020), 528,119771.
DOI: 10.1016/j.jnoncrysol.2019.11977183
212. S. Gehrke, B. Kirchner, Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method, J. Chem. Eng. Data (2020), 65,1146−1158. DOI: 10.1021/acs.jced.9b0052984

Top32

2019

211. R. Clark, M. von Domaros, A. J. S. McIntosh, A. Luzar, B. Kirchner, T. Welton, Effect of an external electric field on the dynamics and intramolecular structures of ions in an ionic liquid, J. Chem. Phys. (2019), 151, 164503. DOI: 10.1063/1.512936785
210. T. Stettner, S. Gehrke, P. Ray, B. Kirchner, A. Balducci, Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy-Storage Devices, ChemSusChem (2019), 12, 3827-3836. DOI: 10.1002/cssc.20190128386
209. V. Alizadeh, D. Geller, F. Malberg, P. Sánchez, A. Padua, B. Kirchner, Strong Microheterogeneity in Novel Deep Eutectic Solvents, ChemPhysChem (2019), 20, 1786-1792. DOI: 10.1002/cphc.20190030787
Cover Feature of Issue 14/2019 of ChemPhysChem88
208. R. Macchieraldo, S. Gehrke, N. K. Batchu, B. Kirchner, K. Binnemans, Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation, J. Phys. Chem. B (2019), 123, 4400-4407. DOI: 10.1021/acs.jpcb.9b00839 89 (open access)
207. O. Hollóczki, R. Macchieraldo, B. Gleede, S. R. Waldvogel, B. Kirchner, Interfacial Domain Formation Enhances Electrochemical Synthesis, J. Phys. Chem. Lett. (2019), 10, 1192–1197. DOI: 10.1021/acs.jpclett.9b00112 90
206. M. von Domaros, D. Bratko, B. Kirchner, G. Hummer, A. Luzar, Multifaceted Water Dynamics in Spherical Nanocages, J. Phys. Chem. C (2019) ,123, 5989–5998. DOI: 10.1021/acs.jpcc.8b11567 91
205. E. Perlt, S. A. Berger, A.-M. Kelterer, B. Kirchner, Anharmonicity of Vibrational Modes in Hydrogen Chloride–Water Mixtures, J. Chem. Theory Comput. (2019) ,15, 2535–2547. DOI: 10.1021/acs.jctc.8b01070 92
204. S. Gehrke, R. Macchieraldo, B. Kirchner, Understanding the fluidity of condensed phase systems in terms of voids – novel algorithm, implementation and application, Phys. Chem. Chem. Phys. (2019), 21, 4988-4997 DOI: 10.1039/C8CP07120A 93
203. P. Ray, R. Elfgen, B. Kirchner, Cation influence on heterocyclic ammonium ionic liquids: a molecular dynamics study, Phys. Chem. Chem. Phys. (2019), 21, 4472-4486. DOI: 10.1039/C8CP07683A 94
202. M. A. Ortuño, O. Hollóczki, B. Kirchner, N. López, Selective Electrochemical Nitrogen Reduction Driven by Hydrogen Bond Interactions at Metal–Ionic Liquid Interfaces, J. Phys. Chem. Lett. (2019), 10, 513-517. DOI: 10.1021/acs.jpclett.8b03409 95
201. J. Blasius, J. Ingenmey, E. Perlt, M. von Domaros, O. Hollóczki, B. Kirchner, Predicting Mole-Fraction-Dependent Dissociation for Weak Acids, Angew. Chem. Int. Ed. (2019), 58, 3212-3216. DOI: 10.1002/anie.201811839 96
J. Blasius, J. Ingenmey, E. Perlt, M. von Domaros, O. Hollóczki, B. Kirchner, Dissoziation schwacher Säuren über den gesamten Molenbruchbereich, Angew. Chem. (2019), 131, 3245-3249. DOI: 10.1002/ange.201811839 97
200. J. Ingenmey, J. Blasius, G. Marchelli, A. Riegel, B. Kirchner, A Cluster Approach for Activity Coefficients: General Theory and Implementation, J. Chem. Eng. Data  (2019), 64,  255-261. DOI: 10.1021/acs.jced.8b00779 98

Top32

2018

199. M. von Domaros, E. Perlt, J. Ingenmey, G. Marchelli, B. Kirchner, Peacemaker 2: Making clusters talk about binary mixtures and neat liquids, SoftwareX (2018), 7, 356-359. DOI: 10.1016/j.softx.2018.11.002 99
198. P. Ray, A. Balducci, B. Kirchner, Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes, J. Phys. Chem. B (2018), 122, 10535-10547. DOI: 10.1021/acs.jpcb.8b06022 100
Correction: P. Ray, A. Balducci, B. Kirchner, Correction to "Molecular Dynamics Simulations of Lithium Doped Ionic-Liquid Electrolytes", J. Phys. Chem. B (2019), 123, 2728. DOI: 10.1021/acs.jpcb.9b01428101
197. R. Macchieraldo, L. Esser, R. Elfgen, P. Voepel, S. Zahn, B. M. Smarsly, B. Kirchner, Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water, ACS Omega (2018), 3, 8567-8582. DOI: 10.1021/acsomega.8b00995 102
196. S. Perkin, B. Kirchner, M. D. Fayer, Preface: Special Topic on Chemical Physics of Ionic Liquids, J. Chem. Phys. (2018), 148, 193501. DOI: 10.1063/1.5039492 103
195. J. Ingenmey, S. Gehrke, B. Kirchner, How to harvest Grotthuss diffusion in protic ionic liquid electrolyte systems, ChemSusChem (2018), 11, 1900-1910. DOI: 10.1002/cssc.201800436104
Inside front cover of Issue 12/2018 of ChemSusChem.105
194. 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: 10.1063/1.5013122106
193. M. M. Azim, A. Pensado, B. Kirchner, T. Gutmann, P. B.Groszewicz, G. Buntkowsky, A. Stark, Ionothermal synthesis of crystalline microporous aluminophosphates: Systematic study on the conditions affecting the framework type, Microporous Mesoporous Mater.  (2018), 266, 204-213. DOI: 10.1016/j.micromeso.2018.02.053 107
192. A. Abbott, M. Addicoat, L. Aldous, R. Gobinda Bhuin, N. Borisenko, J. N. Canongia Lopes, R. Clark, S. Coles, M. Costa Gomes, B. Cross, J. Everts, M. Firestone, R. Gardas, M. Gras, S. Halstead, C. Hardacre, J. Holbrey, T. Itoh, V. Ivaništšev, J. Jacquemin, P. Jessop, R. Jones, B. Kirchner, S. Li, R. Lynden-Bell, D. MacFarlane, F. Maier, M. Mezger, A. Pádua, O. D. Pavel, S. Perkin, S. Purcell, M. Rutland, J. M. Slattery, S. Suzer, K. Tamura, M. L. Thomas, S. Tiwari, S. Tsuzuki, B. Uralcan, W. Wallace, M. Watanabe, J. Wishart, Ionic liquids at interfaces: general discussion, Faraday Discuss. (2018), 206, 549-586. DOI: 10.1039/c7fd90094e 108
191. M. Addicoat, R. Atkin, J. N. Canongia Lopes, M. Costa Gomes, M. Firestone, R. Gardas, S. Halstead, C. Hardacre, L. J. Hardwick, J. Holbrey, P. Hunt, V. Ivaništšev, J. Jacquemin, R. Jones, B. Kirchner, R. Lynden-Bell, D. MacFarlane, G. Marlair, H. Medhi, M. Mezger, A. Pádua, I. Pantenburg, S. Perkin, J. E. S. J. Reid, M. Rutland, S. Saha, K. Shimizu, J. M. Slattery, M. Swadźba-Kwaśny, S. Tiwari, S. Tsuzuki, B. Uralcan, A. van den Bruinhorst, M. Watanabe, J. Wishart, Structure and dynamics of ionic liquids: general discussion, Faraday Discuss. (2018), 206, 291-337. DOI: 10.1039/c7fd90092a 109
190. J. Ingenmey, M. von Domaros, E. Perlt, S. P. Verevkin, B. Kirchner, Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory, J. Chem. Phys. (2018), 148, 193822. DOI: 10.1063/1.5010791 110
189. S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner, Structure and lifetimes in ionic liquids and their mixtures, Faraday Discuss. (2018), 206, 219-245. DOI: 10.1039/C7FD00166E 111

Top32

2017

188. R. Elfgen, O. Hollóczki, B. Kirchner, A Molecular Level Understanding of Template Effects in Ionic Liquids, Acc. Chem. Res. (2017), 50, 2949-2957. DOI: 10.1021/acs.accounts.7b00436 112
187. E. Perlt, M. von Domaros, B. Kirchner, R. Ludwig, F. Weinhold, Predicting the Ionic Product of Water, Sci. Rep. (2017), 7, 10244. DOI: 10.1038/s41598-017-10156-w113 (open access)
186. J. Kiefer, K. Noack, T. C. Penna, M. C. C. Ribeiro, H. Weber, B. Kirchner, Vibrational signatures of anionic cyano groups in imidazolium ionic liquids, Vib. Spectrosc. (2017), 91, 141-146. DOI: 10.1016/j.vibspec.2016.05.004 114
185. P. Ray, T. Vogl, A. Balducci, B. Kirchner, Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids, J. Phys. Chem. B, (2017), 121, 5279-5292. DOI: 10.1021/acs.jpcb.7b02636 115
184. J. Ingenmey, M. von Domaros, B. Kirchner, Predicting miscibility of binary liquids from small cluster QCE calculations, J. Chem. Phys. (2017), 146, 154502. DOI: 10.1063/1.4980032 116
183. A. Korotkevich, D. S. Firaha, A. A. H. Pádua, B. Kirchner, Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent, Fluid Phase Equilib (2017), 448, 59-68. DOI: 10.1016/j.fluid.2017.03.024 117
182. M. Campetella, M. Macchiagodena, L. Gontrani, B. Kirchner, Effect of alkyl chain length in protic ionic liquids: an AIMD perspective, Mol. Phys. (2017), 115, 1582-1589. DOI: 10.1080/00268976.2017.1308027 118
181. A. Taubert, R. Löbbicke, B. Kirchner, F. Leroux, First examples of organosilica-based ionogels: synthesis and electrochemical behavior, Beilstein J. Nanotechnol. (2017), 8, 736-751. DOI: 10.3762/bjnano.8.77 119 (open access)
180. O. Hollóczki, A. Berkessel, J. Mars, M. Mezger, A. Wiebe, S. R. Waldvogel, B. Kirchner, The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation, ACS Catal. (2017), 7, 1846-1852. DOI: 10.1021/acscatal.6b03090 120
179. R. Elfgen, O. Hollóczki, P. Ray, M. F. Groh, M. Ruck, B. Kirchner, Theoretical Investigation of the Te4Br2 Molecule in Ionic Liquids, Z. Anorg. Allg. Chem. (2017) 643, 41-52. DOI: 10.1002/zaac.201600342 121

Top32

2016

178. D. S. Firaha, M. Thomas, O. Hollóczki, M. Korth, B. Kirchner, Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems, J. Chem. Phys. (2016) 145, 204502. DOI: 10.1063/1.4967861 122
177. S. Zahn, B. Kirchner, D. Mollenhauer, Charge Spreading in Deep Eutectic Solvents, ChemPhysChem (2016) 17, 3354-3358. DOI: 10.1002/cphc.201600348 123
(Inside cover of 21/2016 of ChemPhysChem 124)
176. H. Weber, B. Kirchner, Ionic Liquid Induced Band Shift of Titanium Dioxide, ChemSusChem (2016), 9, 2505-2514. DOI: 10.1002/cssc.201600844 125
175. P. Ray, S. Dohm, T. Husch, C. Schütter, K. A. Persson, A. Balducci, B. Kirchner, M. Korth, Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors, J. Phys. Chem. C (2016), 120, 12325-12336. DOI: 10.1021/acs.jpcc.6b00891 126
174. D. S. Firaha, B. Kirchner, Tuning the CO2 absorption in amino acid ionic liquids, ChemSusChem (2016), 9, 1591-1599. DOI: 10.1002/cssc.201600126 127
(Inside cover of ChemSusChem 13/2016 128)
173. B. Kirchner, B. Intemann, Catch the carbon dioxide, Nat. Chem. (2016), 8, 401-402. DOI: 10.1038/nchem.2499 129
172. H. Weber, B. Kirchner, Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids, J. Phys. Chem. B (2016), 120, 2471-2483. DOI: 10.1021/acs.jpcb.6b00098 130
171. M. von Domaros, S. Jähnigen, J. Friedrich, B. Kirchner, Quantum cluster equilibrium model of N-methylformamide–water binary mixtures, J. Chem. Phys. (2016), 144, 064305. DOI: 10.1063/1.4941278 131 (open access)
170. E. Perlt, C. Apostolidou, M. Eggers, B. Kirchner, Unrestricted Floating Orbitals for the Investigation of Open Shell Systems, International Journal of Chemistry (2016), 8, 194-202. DOI: 10.5539/ijc.v8n1p194 132
169. M. Thomas, B. Kirchner, Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by Ab Initio Molecular Dynamics, J. Phys. Chem. Lett. (2016), 7, 509-513. DOI: 10.1021/acs.jpclett.5b02752 133

Top32

2015

168. B. Kirchner, F. Malberg, D. S. Firaha, O. Hollóczki, Ion pairing in ionic liquids, J. Phys.: Condens. Matter, (2015), 27, 463002. DOI: 10.1088/0953-8984/27/46/463002 134
167. H. Weber, M. Salanne, B. Kirchner, Toward an Accurate Modeling of Ionic Liquid-TiO2 Interfaces, J. Phys. Chem. C, (2015), 119, 25260-25267. DOI: 10.1021/acs.jpcc.5b08538 135
166. D. Czurlok, M. von Domaros, M. Thomas, J. Gleim, J. Lindner, B. Kirchner, P. Vöhringer, Femtosecond 2DIR spectroscopy of the nitrile stretching vibration of thiocyanate anions in liquid-to-supercritical heavy water. Spectral diffusion and libration-induced hydrogen-bond dynamics, Phys. Chem. Chem. Phys. (2015), 17, 29776-29785. DOI: 10.1039/C5CP05237H 136
165. F. Malberg, O. Hollóczki, M. Thomas, B. Kirchner, En route formation of ion pairs at the ionic liquid–vacuum interface, Struct. Chem. (2015), 26, 1343-1349. DOI: 10.1007/s11224-015-0662-0 137 (open access)
164. O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner, Triphilic Ionic-Liquid Mixtures: Fluorinated and Nonfluorinated Aprotic Ionic-Liquid Mixtures, ChemPhysChem (2015), 16, 3325-3333. DOI: 10.1002/cphc.201500473 138 (open access)
163. M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner, Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids, ChemPhysChem (2015), 16, 3271-3277. DOI: 10.1002/cphc.201500471 139
162. L. K. Scarbath-Evers, P. A. Hunt, B. Kirchner, D. R. MacFarlane, S. Zahn, Molecular features contributing to the lower viscosity of phosphonium ionic liquids compared to their ammonium analogues, Phys. Chem. Chem. Phys. (2015), 17, 20205-20216. DOI: 10.1039/C5CP00340G 140
161. S. Kobialka, C. Müller-Tautges, M. T. S. Schmidt, G. Schnakenburg, O. Hollóczki, B. Kirchner, M. Engeser, Stretch Out or Fold Back? Conformations of Dinuclear Gold(I) N-Heterocyclic Carbene Macrocycles, Inorg. Chem. (2015), 54, 6100-6111. DOI: 10.1021/ic502751s 141
160. H. Weber, T. Bredow, B. Kirchner, Adsorption Behavior of the 1,3-Dimethylimidazolium Thiocyanate and Tetracyanoborate Ionic Liquids at Anatase (101) Surface, J. Phys. Chem. C (2015), 119, 15137-15149. DOI: 10.1021/acs.jpcc.5b02347 142
159. D. S. Firaha, O. Hollóczki, B. Kirchner, Computer-Aided Design of Ionic Liquids as CO2 Absorbents, Angew. Chem. Int. Ed. (2015), 54, 7805-7809. DOI: 10.1002/anie.201502296 143
D. S. Firaha, O. Hollóczki, B. Kirchner, Computer-gestütztes Design ionischer Flüssigkeiten zur CO2-Absorption, Angew. Chem. (2015), 127, 7916-7920. DOI: 10.1002/ange.201502296 144
158. B. Kirchner, F. Neese, Theoretical chemistry developments: from electronic structure to simulations, Phys. Chem. Chem. Phys. (2015), 17, 14268-14269. DOI: 10.1039/c5cp90040a 145
157. D. S. Firaha, M. Kavalchuk, B. Kirchner, SO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation - Anion Network., J. Solution Chem. (2015), 44, 838-849. DOI: 10.1007/s10953-015-0321-5146 (open access)
156. M. Thomas, M.Brehm, B. Kirchner, Voronoi dipole moments for the simulation of bulk phase vibrational spectra, Phys. Chem. Chem. Phys. (2015), 17, 3207-3213. DOI: 10.1039/C4CP05272B 147
155. O. Russina, M. Macchiagodena, B. Kirchner, A. Mariani, B. Aoun, M. Russina, R. Caminiti, A. Triolo, Association in ethylammonium nitrate-dimethyl sulfoxide mixtures: First structural and dynamical evidences, J. Non-Cryst. Solids (2015), 407, 333-338. DOI: 10.1016/j.jnoncrysol.2014.08.051 148
154. B. Kirchner, O. Hollóczki, J. N. Canongia Lopes, A. A. H. Pádua, Multiresolution calculation of ionic liquids, WIREs Comp. Mol. Sci. (2015), 5, 202-214. DOI: 10.1002/wcms.1212 149

Top32

2014

153. D. Tedesco, R. Zanasi, B. Kirchner, C. Bertucci, Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab Initio Molecular Dynamics Computational Case Study on Austdiol, J. Phys. Chem. A (2014), 118, 11751-11757. DOI: 10.1021/jp511428v 150
152. Z. Kelemen, B. Péter-Szabo, E. Székely, O. Hollóczki, D. S. Firaha, B. Kirchner, J. Nagy, L. Nyulászi, An Abnormal N-Heterocyclic Carbene-Carbon Dioxide Adduct from Imidazolium Acetate Ionic Liquids: The Importance of Basicity, Chem. Eur. J. (2014), 20, 13002-13008. DOI: 10.1002/chem.201402912 151
151. Y. Wang, J. Thompson, J. J. Zhou, P. Goodrich, M. Atilhan, A. S. Pensado, B. Kirchner, D. Rooney, J. Jacquemin, M. Khraisheh, Use of water in aiding olefin/paraffin (liquid plus liquid) extraction via complexation with a silver bis(trifluoromethylsulfonyl)imide salt, J. Chem. Thermodyn. (2014), 77, 230-240. DOI: 10.1016/j.jct.2014.02.002 152
150. B. Kirchner, F. Weinhold, J. Friedrich, E. Perlt, S. B. C. Lehmann, Quantum Cluster Equilibrium, in Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View (Mathematical Physics Studies), edited by V. Bach and L. Delle Site, Springer, (2014), 77-96. DOI: 10.1007/978-3-319-06379-9_4 153
149. M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner, Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures, J. Chem. Phys. (2014), 141, 024510. DOI: 10.1063/1.4887082 154
148. O. Hollóczki, F. Malberg, T. Welton, B. Kirchner, On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer, Phys. Chem. Chem. Phys. (2014), 16, 16880 - 16890. DOI: 10.1039/C4CP01177E 155
147. D. S. Firaha, B. Kirchner, CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate, J. Chem. Eng. Data (2014), 59, 3098-3104. DOI: 10.1021/je500166d 156
(Cover of issue 10, 2014157)
146. 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.10.131 158
145. S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner, Understanding ionic liquids from theoretical methods, J. Mol. Liq. (2014), 192, 71-76. DOI: 10.1016/j.molliq.2013.08.015 159
144. J. Leys, C. S. P. Tripathi, C. Glorieux, S. Zahn, B. Kirchner, S. Longuemart, K. C. Lethesh, P. Nockemann, W. Dehaen, K. Binnemans, Electrical conductivity and glass formation in nitrile-functionalized pyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids: chain length and odd-even effects of the alkyl spacer between the pyrrolidinium ring and the nitrile group, Phys. Chem. Chem. Phys. (2014), 16, 10548-10557. DOI: 10.1039/C4CP00259H 160
143. A. S. Pensado, F. Malberg, M. F. Costa Gomes, A. A. H. Pádua, J. Fernández, B. Kirchner, Interactions and structure of ionic liquids on graphene and carbon nanotubes surfaces, RSC. Adv. (2014), 4, 18017-18024. DOI: 10.1039/C4RA02059F161
142. X. Paredes, J. Fernández, A. A. H. Pádua, P. Malfreyt, F. Malberg, B. Kirchner, A. S. Pensado, Bulk and Liquid-Vapor Interface of Pyrrolidinium-Based Ionic Liquids: A Molecular Simulation Study, J. Phys. Chem. B (2014), 118, 731-742. DOI: 10.1021/jp406651f162
141. M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner, How Can a Carbene be Active in an Ionic Liquid?, Chem. Eur. J. (2014), 20,1622-1629. DOI: 10.1002/chem.201303329163
140. E. Perlt, M. Brüssel, B. Kirchner, Floating orbital molecular dynamics simulations, Phys. Chem. Chem. Phys. (2014), 16, 6997-7005. DOI: 10.1039/C3CP54797C164
139. A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner, A Theoretical and Experimental Chemist's Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures, Top. Curr. Chem. (2014), 351, 149-187. DOI: 10.1007/128_2013_485165

Top32

2013

138. F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner, Understanding the evaporation of ionic liquids using the example of 1-ethyl-3-methylimidazolium ethylsulfate, Phys. Chem. Chem. Phys., (2013), 15, 18424-18436. DOI:10.1039/c3cp52966e166
137. S. D. Hojniak, A. L. Khan, O. Hollóczki, B. Kirchner, I. F. J. Vankelecom, W. Dehaen, K. Binnemans, Separation of Carbon Dioxide from Nitrogen or Methane by Supported Ionic Liquid Membranes (SILMs): Influence of the Cation Charge of the Ionic Liquid, J. Phys. Chem. B, (2013), 117, 15131-15140. DOI:10.1021/jp409414t167
136. H. Weber, O. Hollóczki, A. S. Pensado, B. Kirchner, Side chain fluorination and anion effect on the structure of 1-butyl-3-methylimidazolium ionic liquids, J. Chem. Phys., (2013), 139, 084502. DOI:10.1063/1.4818540168
135. J. Lach, E. Perlt, B. Kirchner, B. Kersting, Preparation and Characterization of Dinuclear Nickel(II) Complexes Containing N3Ni(μ1,3-SO3R)2(μ-RCN4)NiN3 Cores: Crystal Structures and Magnetic Properties, Z. Anorg. Allg. Chem., (2013), 639, 524-532. DOI:10.1002/zaac.201200501169
134. O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner, Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?, J. Phys. Chem. B, (2013), 117, 5898-5907. DOI:10.1021/jp4004399170
133. M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner, Computing vibrational spectra from ab initio molecular dynamics, Phys. Chem. Chem. Phys., (2013), 15, 6608-6622. DOI:10.1039/C3CP44302G171
132. M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner, Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures - An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures - Part2, Z. Phys. Chem., (2013), 227, 177-203. DOI:10.1524/zpch.2012.0327172
131. S. Zahn, R. Frank, E. Hey-Hawkins, B. Kirchner, Corrigendum: Pnicogen Bonds: A New Molecular Linker?, Chem. Eur. J., (2013), 19, 1526. DOI:10.1002/chem.201204538173
130. M. von Domaros, D. Bratko, B. Kirchner, A. Luzar, Dynamics at a Janus Interface, J. Phys. Chem. C, (2013), 117, 4561-4567. DOI:10.1021/jp3111259174
129. O. Hollóczki, Z. Kelemen, L. Könczöl, D. Szieberth, L. Nyulászi, A. Stark, B. Kirchner, Significant cation effects in carbon dioxide - ionic liquid systems, ChemPhysChem, (2013), 14, 315-320. DOI:10.1002/cphc.201200970175

Top32

2012

128. X. Paredes, J. Fernández, A.A.H. Pádua, P. Malfreyt, F. Malberg, B. Kirchner, A.S. Pensado, Using Molecular Simulation to Understand the Structure of [C2C1im]+ Alkylsulfate Ionic Liquids: Bulk and Liquid-Vapor Interfaces, J. Phys. Chem. B, (2012), 116, 14159-14170. DOI:10.1021/jp309532t176
127. M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner, A one-parameter quantum cluster equilibrium approach, J. Chem. Phys., (2012), 137, 164107. DOI:10.1063/1.4759154 177
126. M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner, On the ideality of binary mixtures of ionic liquids, Phys. Chem. Chem. Phys., (2012), 14, 13204-13215. DOI:10.1039/C2CP41926B 178
125. S. Zahn, B. Kirchner, Uncovering molecular secrets of ionic liquids, Chem. Modell., (2012), 9, 1-24. DOI:10.1039/9781849734790-00001179
124. F. Malberg, A.S. Pensado, B. Kirchner, The Bulk and the Gas Phase of Ionic Liquids: Dispersion Interaction makes the Difference., Phys. Chem. Chem. Phys., (2012), 14, 12079-12082. DOI:10.1039/C2CP41878A 180
123. L. Kaufmann, E. V. Dzyuba, F. Malberg, N. L. Löw, M. Groschke, B. Brusilowskij, J. Huuskonen, K. Rissanen, B. Kirchner, C. A. Schalley, Substituent effects on axle binding in amide pseudorotaxanes: comparison of NMR titration and ITC data with DFT calculations, Org. Biomol. Chem., (2012), 10, 5954-5964. DOI:10.1039/C2OB25196E 181
122. K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site, Short time dynamics of ionic liquids in AIMD based power spectra, J. Chem. Theory Comput., (2012), 8 (5), 1570-1579. DOI:10.1021/ct300152t 182
121. A. Kircali, R. Frank, S. Gómez-Ruiz, B. Kirchner, E. Hey-Hawkins, Synthesis and Thermolysis of the Phosphorus-Rich Manganese(I) Complex [Mn2(μ-Br){cyclo-(P4tBu3)PtBu}(CO)6]: From Complexes to Metal Phosphides, ChemPlusChem, (2012), 77 (5), 341-344. DOI:10.1002/cplu.201200013 183
120. B. Kirchner, M. Reiher, Theoretical Methods for Supramolecular Chemistry, Analytical Methods in Supramolecular Chemistry, Wiley-VCH, 743-793, ISBN: 978-3-527-32982-3
119. M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Proton transfer and polarity changes in ionic liquid-water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate-water mixtures. Part 1, Phys. Chem. Chem. Phys., (2012), 14, 5030-5044. DOI:10.1039/C2CP23983C
184Top 10 most-read PCCP articles in March185
118. A.S. Pensado, M. Brehm, J. Thar, A.P. Seitsonen, B. Kirchner, Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate, ChemPhysChem, (2012), 13 (7), 1845-1853. DOI:10.1002/cphc.201100917 186
117. 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/C2CP24096C 187
116. B. Kirchner, Ph. J. di Dio, and J. Hutter, Real-World Predictions from Ab Initio Molecular Dynamics Simulations, Top. Curr. Chem., (2012), 307, 109-154. DOI:10.1007/128_2011_195 188
115. M. Salanne, L. J. A. Siqueira, A. P. Seitsonen, P. A. Madden, B. Kirchner, From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems, Faraday Discussions, (2012), 154, 171-188. DOI:10.1039/C1FD00053E 189

Top32

2011

114. J. Kiefer, K. Noack, B. Kirchner, Hydrogen Bonding in Mixtures of Dimethyl Sulfoxide and Cosolvents, Current Physical Chemistry, (2011), 1, 340-351. DOI:10.2174/1877947611101040340 190
113. M. Kohagen, M. Brehm, Y. Lingscheid, R. W. Giernoth, J. R. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner, How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-N-Butyl-3-Methylimidazolium Bromide., J. Phys. Chem. B, (2011), 115 (51), 15280-15288. DOI:10.1021/jp206974h 191
112. M. Brüssel, E. Perlt, S. B. C. Lehmann, M. von Domaros, B. Kirchner, Binary systems from quantum cluster equilibrium theory, J. Chem. Phys., (2011), 135 (19), 194113. DOI:10.1063/1.3662071 192
111. K. Voss, M. Becker, A. Villinger, V. N. Emelyanenko, R. Hellmann, B. Kirchner, F. Uhlig, S. P. Verevkin and A. Schulz, Ionic Liquids Containing the Triply Negatively Charged Tricyanomelaminate Anion and a B(C6F5)3 Adduct Anion, Chem. Eur. J., (2011), 17, 13526-13537. DOI:10.1002/chem.201101946 193
110. E. Perlt, J. Friedrich, M. von Domaros, and B. Kirchner, Importance of Structural Motifs in Liquid Hydrogen Fluoride, ChemPhysChem, (2011), 12 (17), 3474-3482. DOI:10.1002/cphc.201100592 194
109. Ph. J. di Dio, M. Brehm, and B. Kirchner, Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs), J. Chem. Theory Comput., (2011), 7 (10), 3035-3040. DOI:10.1021/ct2003385 195
108. M. Brehm, B. Kirchner, TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories, J. Chem. Inf. Model., (2011), 51 (8), 2007-2023. DOI:10.1021/ci200217w 196
107. K. Wendler, S. Zahn, F. Dommert, R. Berger, C. Holm, B. Kirchner, L. Delle Site, Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond, J. Chem. Theory Comput., (2011), 7 (10), 3040-3044. DOI:10.1021/ct200375v 197
106. S. Zahn, K. Wendler, L. Delle Site, B. Kirchner, Depolarization of water in protic ionic liquids, Phys. Chem. Chem. Phys., (2011), 13, 15083-15093. DOI:10.1039/C1CP20288J 198
105. R. Wilcken, M. O. Zimmermann, A. Lange, S. Zahn, B. Kirchner, and F. M. Boeckler, Addressing Methionine in Molecular Design through Directed Sulfur-Halogen Bonds, J. Chem. Theory Comput., (2011), 7 (7), 2307-2315. DOI:10.1021/ct200245e 199
104. K. C. Lethesh, K. Van Hecke, L. Van Meervelt, P. Nockemann, B. Kirchner, S. Zahn, T. N. Parac-Vogt, W. Dehaen, and K. Binnemans, Nitrile-Functionalized Pyridinium, Pyrrolidinium, and Piperidinium Ionic Liquids, J. Phys. Chem. B, (2011), 115 (26), 8424-8438. DOI:10.1021/jp2027675 200
103. M. Brüssel, M. Brehm, T. Voigt and B. Kirchner, Ab initio molecular dynamics simulations of a binary system of ionic liquids, Phys. Chem. Chem. Phys., (2011), 13, 13617-13620. DOI:10.1039/C1CP21550G 201
102. P. Heretsch, A. Büttner, L. Tzagkaroulaki, S. Zahn, B. Kirchner and A. Giannis, Exo-Cyclopamine - a stable and potent inhibitor of hedgehog-signaling, Chem. Commun., (2011), 47, 7362-7364. DOI: 10.1039/C1CC11782C 202
101. S. Zahn, R. Frank, E. Hey-Hawkins, and B. Kirchner, Pnicogen Bonds: A New Molecular Linker?, Chem. Eur. J., (2011), 17 (22), 6034-6038. Highlighted in Chemistry World April 2011 DOI:10.1002/chem.201002146 173
100. B. Kirchner, C. Spickermann, S. B. C. Lehmann, E. Perlt, J. Langner, M. von Domaros, P. Reuther, F. Uhlig, M. Kohagen and M. Brüssel, What can clusters tell us about the bulk? PEACEMAKER: Extended quantum cluster equilibrium calculations., Comput. Phys. Commun., (2011), 182 (7), 1428-1446. DOI: 10.1016/j.cpc.2011.03.011 203
99. C. Spickermann, E. Perlt, M. von Domaros, M. Roatsch, J. Friedrich, and B. Kirchner, Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory, J. Chem. Theory Comput., (2011), 7 (4), 868-875. DOI:10.1021/ct200074c 204
98. J. Friedrich, E. Perlt, M. Roatsch, C. Spickermann, and B. Kirchner, Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters, J. Chem. Theory Comput., (2011), 7 (4), 843-851. DOI:10.1021/ct100131c 205
97. M. Brüssel, Ph. J. di Dio, K. Muñiz, and B. Kirchner, Comparison of Free Energy Surfaces Calculations from Ab Initio Molecular Dynamic Simulations at the Example of Two Transition Metal Catalyzed Reactions, Int. J. Mol. Sci., (2011), 12 (2), 1389-1409. DOI:10.3390/ijms12021389 206
96. S. Gómez-Ruiz, R. Frank, B. Gallego, S. Zahn, B. Kirchner, and E. Hey-Hawkins, Making and Breaking of P-P Bonds with Low-Valent Transition-Metal Complexes, Eur. J. Inorg. Chem., (2011), 2011, 739-747. DOI:10.1002/ejic.201001137 207
95. M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, and Barbara Kirchner, Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide, J. Phys. Chem. B, (2011), 115 (4), 693-702. DOI:10.1021/jp109612k 208
94. N. V. Hung, D. T. Tran, N. C. Toan und B. Kirchner, A thermodynamic lattice theory on melting curve and eutectic point of binary alloys. Application to fcc and bcc structure., Cent. Eur. J. Phys., (2011), 9 (1), 222-229. DOI:10.2478/s11534-010-0065-1 209

Top32

2010

93. M. Brüssel, S. Zahn, E. Hey-Hawkins and B. Kirchner, Theoretical Investigation of Solvent Effects and Complex Systems: Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry, Adv. Inorg. Chem., (2010), 62, 111-142. DOI: 10.1016/S0898-8838(10)62003-X 210
92. K. Wendler, J. Thar, S. Zahn and B. Kirchner, Estimating the Hydrogen Bond Energy, J. Phys. Chem. A, (2010), 114, 9529-9536. DOI:10.1021/jp103470e 211
91. T. Cremer, C. Kolbeck, K. R. J. Lovelock, N. Paape, R. Wölfel, P. S. Schulz, P. Wasserscheid, H. Weber, J. Thar, B. Kirchner, F. Maier and H.-P. Steinrück, Towards a Molecular Understanding of Cation-Anion Interactions-Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X-ray Photoelectron Spectroscopy and Theoretical Calculations, Chem. Eur. J., (2010), 16, 9018-9033. DOI:10.1002/chem.201001032 212
90. S. B. C. Lehmann, M. Roatsch, M. Schöppke and B. Kirchner, On the physical origin of the cation-anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges., Phys. Chem. Chem. Phys., (2010), 12 (27), 7473-7486. DOI:10.1039/b921246a 213
89. S. Zahn and B. Kirchner, Ionic liquids, IAS Series, (2010), 3, 97-104. NIC Symposium 2010 ed. G. Münster, D. Wolf and M. Kremer 214
88. S. Zahn, J. Thar and B. Kirchner, Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations, J. Chem. Phys., (2010), 132, 124506. DOI: 10.1063/1.3354108 215
87. Ph. J. di Dio, S. Zahn, C. B. W. Stark and B. Kirchner, Understanding Selectivities in Ligand-free Oxidative Cyclizations of 1,5- and 1,6-Dienes with RuO4 from Density Functional Theory, Z. Naturforsch., (2010), 65b, 367-375. link to the article 216
86. N. Van Hung, N. Bao Trung and B. Kirchner, Anharmonic correlated Debye model Debye-Waller factors, Physica B, (2010), 405, 2519-2525. DOI:10.1016/j.physb.2010.03.013 217
85. V. Kempter, B. Kirchner, The role of hydrogen atoms in interactions involving imidazolium-based ionic liquids, J. Mol. Struct., (2010), 972, 22-34. DOI:10.1016/j.molstruc.2010.02.003 218
84. B. Kirchner, Ionic Liquids from Theoretical Investigations, Top. Curr. Chem., (2010), 290, 213-262. 10.1007/128_2008_36 219
83. K. Zeckert, S. Zahn, and B. Kirchner, Tin-lanthanoid donor-acceptor bonds, Chem. Commun., (2010), 46, 2638-2640. DOI:10.1039/B924967B 220
82. P. Nockemann, M. Pellens, K. Van Hecke, L. Van Meervelt, J. Wouters, B. Thijs, E. Vanecht, T. N. Parac-Vogt, H. Mehdi, S. Schaltin, J. Fransaer, S. Zahn, B. Kirchner and K. Binnemans, Cobalt(II) Complexes of Nitrile-Functionalized Ionic Liquids, Chem. Eur. J., (2010), 16, 1849-1858. DOI:10.1002/chem.200901729 221
81. B. Kirchner, C. Spickermann, W. Reckien and C. A. Schalley, Uncovering Individual Hydrogen Bonds in Rotaxanes by Frequency Shifts, J. Am. Chem. Soc., (2010), 132, 484-494. DOI:10.1021/ja902628n 222

Top32

2009

80. J. Thar, M. Brehm, A. P. Seitsonen and B. Kirchner, Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids, J. Phys. Chem. B, (2009), 113, 15129-15132. DOI:10.1021/jp908110j 223
79. W. Zhao, F. Leroy, B. Heggen, S. Zahn, B. Kirchner, S. Balasubramanian, and F. Müller-Plathe, Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate, J. Am. Chem. Soc., (2009), 131, 15825-15833. DOI:10.1021/ja906337p 224
78. S. Stadlbauer, R. Frank I. Maulana P. Lönnecke, B. Kirchner and E. Hey-Hawkins, Synthesis and Reactivity of ortho-Carbaborane-Containing Chiral Aminohalophosphines, Inorg. Chem., (2009), 48, 6072-6082. DOI:10.1021/ic900443c 225
77. W. Reckien, B. Kirchner, F. Janetzko and T. Bredow, Theoretical Investigation of Formamide Adsorption on Ag(111) Surfaces, J. Phys. Chem. C, (2009), 113, 10541-10547. DOI:10.1021/jp811146m 226
76. S. Bauer, S. Tschirschwitz, P. Lönnecke, R. Frank,B. Kirchner, M. L. Clarke, and E. Hey-Hawkins, Enantiomerically Pure Bis-Phosphonito Carbaborane(12) Compounds, Eur. J. Inorg. Chem., (2009), 19, 2776-2788. DOI:10.1002/ejic.200900304 227
75. S. B. C. Lehmann, C. Spickermann and B. Kirchner, Quantum cluster equilibrium theory applied in hydrogen bond number studies of water.
Part II: Icebergs in a two-dimensional water continuum?, J. Chem. Theory Comput., (2009), 5, 1650-1656. DOI:10.1021/ct900189v 228
74. S. B. C. Lehmann, C. Spickermann and B. Kirchner, Quantum cluster equilibrium theory applied in hydrogen bond number studies of water.
Part I: Assessment of the quantum cluster equilibrium model for liquid water, J. Chem. Theory Comput., (2009), 5, 1640-1649. DOI:10.1021/ct800310a 229
73. B. Baytekin, H. T. Baytekin, U. Hahn, W. Reckien, B. Kirchner and C. A. Schalley, Dendrimer Disassembly in the Gas Phase: A Cascade Fragmentation Reaction of Frechet Dendrimers, Chem. Eur. J., (2009), 15, 7139-7149. DOI:10.1002/chem.200900403 230
72 J.Thar, and B. Kirchner, Relativisitic all-electron molecular dynamics simulations, J. Chem. Phys., (2009), 130, 124103. DOI:10.1063/1.3086655 231
71. S. Schenk, B. Kirchner and M. Reiher, A Stable Six-Coordinate Intermediate in Ammonia - Dinitrogen Exchange at Schrock's Molybdenum Catalyst, Chem. Eur. J., (2009), 15, 5073-5082. DOI:10.1002/chem.200802438 232
70. S. Zahn, W. Reckien, B. Kirchner, H. Staats, J. Matthey, and A. Lützen, Towards Allosteric Receptors: Adjustment of the Rotation Barrier of 2,2'-Bipyridine Derivatives, Chem. Eur. J., (2009), 15, 2572-2580. DOI:10.1002/chem.200801374 233

Top32

2008

69. S. Zahn and B. Kirchner, Validation of dispersion corrected DFT-approaches for ionic liquid systems, J. Phys. Chem. A, (2008), 112, 8430-8435. DOI:10.1021/jp805306u 234
68. S. Gómez-Ruiz, S. Zahn, B. Kirchner, W. Böhlmann and E. Hey-Hawkins, P-P Bond Cleavage of Tetraphenyltetraphosphane-1,4-diide Facilitated by Nickel(0), Chem. Eur. J., (2008), 14, 8980-8985. DOI:10.1002/chem.200801089 235
67. S. Zahn, G. Bruns, J. Thar and B. Kirchner, What keeps ionic liquids in flow?, Phys. Chem. Chem. Phys., (2008), 10, 6921-6924. DOI:10.1039/B814962N 236
66. C. Spickermann, J. Thar, S. B. C. Lehmann, S. Zahn, J. Hunger, R. Buchner, P. A. Hunt, T. Welton and B. Kirchner, Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture, J. Chem. Phys., (2008), 129, 104505. DOI:10.1063/1.2974098 237
65. C. Spickermann, S. B. C. Lehmann and B. Kirchner, Introducing phase transitions to quantum chemistry - From Trouton's rule to first principles vaporization entropies, J. Chem. Phys., (2008), 128, 244506. DOI:10.1063/1.2937894 238
64. S. Zahn, F. Uhlig, J. Thar, C. Spickermann and B. Kirchner, Intermolecular forces in an ionic liquid ([Mmim][Cl]) versus in a typical salt (NaCl), Angew. Chem. Int. Ed., (2008), 47, 3639-3641. DOI:10.1002/anie.200705526 239
S. Zahn, F. Uhlig, J. Thar, C. Spickermann and B. Kirchner, Zwischenmolekulare Kräfte einer ionischen Flüssigkeit ([Mmim][Cl]) im Vergleich mit denen eines typischen Salzes (NaCl), Angew. Chem., (2008), 129, 3695-3697. DOI:10.1002/ange.200705526 240
63. S. Schenk, B. Le Guennic, B. Kirchner and M. Reiher, First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand, Inorg. Chem., (2008), 47, 3634-3650. DOI:10.1021/ic702083p 241
62. J. Thar, S. Zahn and B. Kirchner, When Is a Molecule Properly Solvated by a Continuum Model or in a Cluster Ansatz? A First-Principles Simulation of Alanine Hydration, J. Phys. Chem. B, (2008), 112, 1456-1464. DOI:10.1021/jp077341k 242
61. C. Spickermann, T. Felder, C. A. Schalley and B. Kirchner, How Can Rotaxanes Be Modified by Varying Functional Groups at the Axle? - A Combined Theoretical and Experimental Analysis of Thermochemistry and Electronic Effects, Chem. Eur. J., (2008), 14, 1216-1227. DOI:10.1002/chem.200700479 243
60. W. Reckien, C. Spickermann, M. Eggers and B. Kirchner, Theoretical energetic and vibrational analysis of amide-templated pseudorotaxanes, Chem. Phys., (2008), 343, 186-199. DOI:10.1016/j.chemphys.2007.09.027 244

Top32

2007

59. S. Koßmann, B. Kirchner, F. Neese, Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals, Mol. Phys., (2007), 105, 2049-2071. DOI:10.1080/00268970701604655 245
58. T.D. Pham, S. L. Tsay, K. Gentz, C. Zörlein, S. Koßmann, J. S. Tsay, B. Kirchner, K. Wandelt and P. Broekmann, Quasi-reversible chloride adsorption/desorption through a polycationic organic film on Cu(100), J. Phys. Chem. C, (2007), 111, 16428-16436. DOI:10.1021/jp073469q 246
57. B. Kirchner, A. P. Seitsonen, Ionic Liquids from Car-Parrinello Simulations. 2. Structural diffusion leading to large anions in chloraluminate ionic liquids, Inorg. Chem., (2007), 46, 2751-2754. DOI:10.1021/ic0624874 247
56. B. Kirchner, F. Wennmohs, S. Ye, F. Neese, Theoretical Bioinorganic Chemistry: Electronic Structure Makes a Difference, Curr. Op. Chem. Biol., (2007), 11, 134-141. DOI:10.1016/j.cbpa.2007.02.026 248
55. P. Nockemann, B. Thijs, K. Driesen, C. J. K. Van Hecke, L. Van Meervelt, S. Kossmann, B. Kirchner, K. Binnemans, Choline saccharinate and choline acesulfamate: ionic liquids with low toxicity, J. Phys. Chem. B, (2007), 111, 5254-5263. DOI:10.1021/jp068446a 249
54. I. Kossev, W. Reckien, B. Kirchner, T. Felder, M. Nieger, C.A. Schalley, F. Vögtle, M. Sokolowski, Highly ordered two-dimensional hydrogen bonded networks of a tetralactam macrocycle on the Au(111) surface, Adv. Func. Mat., (2007), 17, 513-519. DOI:10.1002/adfm.200600540 250
53. J. Thar, R. Hovorka and B. Kirchner, Basis set superposition error along the free-energy surface of the water dimer, J. Chem. Theor. Comp., (2007), 3, 1510-1517. DOI:10.1021/ct600259x 251
52. B. Kirchner, Theory of complicated liquids, Phys. Rep., (2007), 1-3, 1-111, invited review. DOI:10.1016/j.physrep.2006.11.005 252
51. J. Thar, W. Reckien, and B. Kirchner, Car-Parrinello Molecular dynamics simulations and biological systems, Atomistic Approaches in Modern Biology, ed. M. Reiher Topics in Current Chemistry, Springer Series, (2007), 268, 133-171. DOI:10.1007/128_2006_083 253
50. B. Kirchner, Eigen or Zundel ion: News from calculated and experimental photoelectron spectroscopy, ChemPhysChem, (2007), 8, 41-43. Invited highlight DOI:10.1002/cphc.200600476 254
49. B. Kirchner and A. P. Seitsonen, Green Chemistry from supercomputers: Car-Parrinello simulations of Emim-Chloroaluminates ionic liquids, eds. W. E. Nagel, D. Kröner, M. Resch; High Performance Computing in Science and Engineering '07, (2007), Springer, Berlin. DOI:10.1007/978-3-540-74739-0_11 255
48. P. A. Hunt, I. R. Gould and B. Kirchner, The Structure of Imidazolium-Based Ionic Liquids: Insights From Ion-Pair Interactions, Aust. J. Chem., (2007), 60, 9-14. DOI:10.1071/CH06301 256

Top32

2006

47. W. Reckien, B. Kirchner, S. D. Peyerimhoff, Frequency analysis of amide-linked rotaxane mimetics, J. Phys. Chem. A, (2006), 110, 12963-12970. DOI:10.1021/jp065327m 257
46. T. D. Pham, K. Gentz, C. Zörlein, M. T. Hai, B. Kirchner, S. Koßmann, K. Wandelt and P. Broekmann, Surface Redox Chemistry of Adsorbed Viologens on Cu(100), New. J. Chem., (2006), 30, 1439-1451. DOI:10.1039/B609421J 258
45. B. Kirchner and M. Reiher, Theoretical Methods of Supramolecular Chemistry, Analytical Methods in Supramolecular Chemistry, (2007), Weinheim. Invited reviewDOI:10.1002/9783527610273.ch12 259
44. P. Nockemann, B. Thijs, S. Pittois, J. Thoen, C. Glorieux, C. J. K. Van Hecke, L. Van Meervelt, B. Kirchner, K. Binnemans, A task-specific ionic liquid for solubilizing metal oxides, J. Phys. Chem. B, (2006), 110, 20978-20992. DOI:10.1021/jp0642995 260
43. B. Kirchner, A. P. Seitsonen and J.Hutter, Liquid AlCl3 and derived ionic liquids from Car-Parrinello simulations. Part I, J. Phys. Chem. B, (2006), 110, 11475-11480. DOI:10.1021/jp061365u 261
42. P. A. Hunt, B. Kirchner and T. Welton, Characterizing the electronic structure of ionic liquids; An examination of the 1-Butyl-3-Methylimidazolium Chloride Pair, Chem. Eur. J., (2006), 12, 6762-6775. DOI:10.1002/chem.200600103 262
41. S. Koßmann, J. Thar, B. Kirchner, P. A. Hunt and T. Welton, Cooperativity in ionic liquids, J. Chem. Phys., (2006), 124, 174506/1-12. (Selected for the ``Virtual Journal of Biological Physics Research'', May DOI:10.1063/1.2191493 15 2006) 263
40. J. Thar and B. Kirchner, Hydrogen Bond Detection, J. Phys. Chem. A, (2006), 110, 4229-4237. (Most-Accessed Articles Jan-Mar 2006)DOI:10.1021/jp056133u 264
39. M. Iannuzzi, B. Kirchner and J. Hutter, Density Functional Embedding for Molecular Systems, Chem. Phys. Lett., (2006), 421, 16-20. DOI:10.1016/j.cplett.2005.08.155265

Top32

2005

38. M. Reiher, B. Le Guennic, and B. Kirchner, Theoretical study of catalytic dinitrogen reduction under mild conditions, Inorg. Chem., (2005), 44, 9640-9642. DOI:10.1021/ic0517568 266
37. K. S. Jeong, S. Y. Kim, U. Shin, M. Kogej, N. T. M. Hai, P. Broekmann, N. Jeong, B. Kirchner, M. Reiher, and C. A. Schalley, Synthesis of Chiral Self-Assembling Rhombs and their Characterization in Solution, in the Gas-Phase, and at the Liquid-Solid Interface, J. Am. Chem. Soc., (2005), 127, 17672-17685. DOI:10.1021/ja053781i 267
36. B. Kirchner, Cooperative versus dispersion effects: What is more important in an associated liquid such as water?, J. Chem. Phys., (2005), 123, 204116/1-13. DOI:10.1063/1.2126977 268
35. B. Le Guennic, B. Kirchner and M. Reiher, Nitrogen Fixation under mild ambient conditions. Part I. The initial Dissociation/Association Step at Molybdenum Triamido Complexes, Chem. Eur. J., (2005), 11, 7448-7460. DOI:10.1002/chem.200500935 269
34. B. Kirchner, A. P. Seitsonen, J. Hutter and B. A. Hess, Ionic liquids from AlCl3, eds. W. E. Nagel, W. Jäger, M. Rech; High Performance Computing in Science and Engineering '05, (2005), Springer, Berlin. DOI:10.1007/3-540-29064-8_21 270
33. B. Kirchner and M. Reiher, Understanding the Template Preorganization Step of an Artificial Arginine Receptor, J. Am. Chem. Soc., (2005), 127, 8748-8756. DOI:10.1021/ja050614+ 271
32. B. Kirchner, M. Reiher, A. Hille, J. Hutter, and B. A. Hess, Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes, Chem. Eur. J., (2005), 11, 574-583. DOI:10.1002/chem.200400709 272

Top32

2004

31. B. Kirchner and D. Sebastiani, Visualizing Degrees of Aromaticity for different Barbaralane Systems, J. Phys. Chem. A, (2004), 108, 11728-11732. DOI:10.1021/jp0467705 273
30. B. Kirchner and J. Hutter, Solvent effects on electronic properties from Wannier functions in a Dimethyl Sulfoxide/water mixture, J. Chem. Phys., (2004), 121, 5133-5142. DOI:10.1063/1.1785780 274
29. B. Kirchner, J. Hutter, I.-F. W. Kuo and C. J. Mundy, Hydrophobic Hydration from Car-Parrinello Simulations, Int. J. Mod. Phys. B, (2004), 18, 1951-1962. DOI:10.1142/S0217979204007241 275
28. M. Odelius, B. Kirchner and J. Hutter, s-Tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations, J. Phys. Chem. A, (2004), 108, 2044-2052. DOI:10.1021/jp0368381 276
27. M. Reiher, B. Kirchner, J. Hutter, D. Sellmann and B. A. Hess, A Photochemical Activation Pathway of Inert Dinitrogen by Dinuclear Transition Metal Complexes, Chem. Eur. J., (2004), 10, 4443-4453. DOI:10.1002/chem.200400081 277
26. M. G. Müller, E. H. Hardy, P. S. Vogt, C. Bratschi, B. Kirchner, H. Huber and D. J. Searles, Calculation of the Deuteron Quadrupole Relaxation Rate in a Mixture of Water and Dimethyl Sulfoxide, J. Am. Chem. Soc., (2004), 126, 4704-4710. DOI:10.1021/ja0397759 278

Top32

2003

25. E. H. Hardy, M. G. Müller, P. S. Vogt, C. Bratschi, B. Kirchner, H. Huber and D. J. Searles, How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study, J. Chem. Phys., (2003), 119, 6184-6193. DOI:10.1063/1.1602071 279
24. M. Reiher and B. Kirchner, A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations, J. Phys. Chem. A, (2003), 107, 4141-4146. DOI:10.1021/jp027247y 280

Top32

2002

23. B. Kirchner and J. Hutter, The structure of a DMSO/Water mixture from Car-Parrinello simulations, Chem. Phys. Lett., (2002), 364, 497-502. DOI:10.1016/S0009-2614(02)01377-5 281
22. M. Reiher and B. Kirchner, A C2v-symmetrical Barbaralane., Angew. Chem. Int. Ed., 41, 3429-3433, (2002). DOI:10.1002/1521-3773(20020916)41:18<3429::AID-ANIE3429>3.0.CO;2-Y 282
M. Reiher and B. Kirchner, A C2v-symmetrical Barbaralane., Angew. Chem., (2002), 114, 3579-3583. DOI:10.1002/1521-3757(20020916)114:18 283
21. B. Kirchner, J. Stubbs and D. Marx, Fast anomalous diffusion of small hydrophobic species in water, Phys. Rev. Lett., (2002), 89, 21590-1-21590-4. DOI:10.1103/PhysRevLett.89.215901 284
20. B. Kirchner and D. Marx, Hydrophobic solvation in liquid water via Car-Parrinello molecular dynamics, eds. E. Krause/W. Jäger Lecture Notes in Computational Science and Engineering (LNCSE), Springer Berlin,
19. B. Kirchner and M. Reiher, The secret of dimethyl sulfoxide (DMSO) water mixtures. A quantum chemical study of 1DMSO-nWater clusters, J. Am. Chem. Soc., (2002), 124, 6206-6215. DOI:10.1021/ja017703g 285
18. H. Huber, B. Kirchner and D. J. Searles, Is There an Iceberg Effect in the Water/DMSO Mixture? Some Information from Computational Chemistry, J. Mol. Liq., (2002), 98, 71-77. DOI:10.1016/S0167-7322(01)00310-5286

Top32

2001

17. M. G. Müller, B. Kirchner, P. S. Vogt, H. Huber and D. J. Searles, Electric field gradients are highly pair-additive, Chem. Phys. Lett., (2001), 346, 160-162. DOI:10.1016/S0009-2614(01)00949-6287
16. P. S. Vogt, R. Liapine, B. Kirchner, A.J. Dyson, H. Huber, G. Marcelli and R. J. Sadus, Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials, Phys. Chem. Chem. Phys., (2001), 3, 1297-1302. DOI:10.1016/S0009-2614(01)00949-6 288

Top32

2000

15. B. Kirchner, D. J. Searles, A.J. Dyson, P. Vogt and H. Huber, Disproving the Iceberg Effect? A Study of the Deuteron Quadrupole Coupling Constant of Water in a Mixture with Dimethyl Sulfoxide via Computer Simulations, J. Am. Chem. Soc., (2000), 122, 5379-5383. DOI:10.1021/ja994526z 289
14. A. Halkier, B. Kirchner, H. Huber, and M. Jaszunski, Nuclear Quadrupole coupling constant of 21Ne in the neon dimer and its influence on the T1 NMR relaxation time in fluid Ne, Chem. Phys., (2000), 253, 183-191. DOI:10.1016/S0301-0104(99)00402-4 290

Top32

1999

13. T. Pfleiderer, I. Waldner, H. Bertagnolli, K. Tölheide, B. Kirchner, H. Huber and H. E. Fischer, The structure of fluid argon from high-pressure neutron diffraction and ab initio MD-Simulation, J. Chem. Phys., (1999), 111, 2641-2646. DOI:10.1063/1.479539291
12. A. Dyson, B. Kirchner, R. Liapine, P. Vogt and H. Huber, Combining quantum chemistry with mechanistic simulations to determine liquid properties, Chimia, (1999), 53, 205-206. link to the article292
11. H. Huber, A. Dyson and B. Kirchner, Calculation of bulk properties of liquids and supercritical fluids from pure theory, Chem. Soc. Rev., (1999), 28, 121-133. DOI:10.1039/A803457E 293

Top32

1998

10. D. L. Fiacco, B. Kirchner, W. A. Burns and K. R. Leopold, Quadrupole Coupling Constants for 33SO3: Microwave Measurements for Ar-33SO3 and ab Initio Results for the 33SO3 Monomer, J. Mol. Spectros., (1998), 191, 389-391. DOI:10.1006/jmsp.1998.7656 294
9. B. Kirchner, E. Ermakova, G. Steinebrunner, A.J. Dyson and H. Huber, Ab initio calculation of the NMR spin-lattice relaxation time and the diffusion coefficient of 21Ne in liquid and supercritical states, Mol. Phys., (1998), 94, 257-268. DOI:10.1080/002689798168123 295
8. G. Steinebrunner, A. J. Dyson, B. Kirchner and H. Huber, Ab initio calculation of transport properties of supercritical carbon dioxide, Collect. Czech. Chem. Commun., (1998), 63, 1177-1186. DOI:10.1135/cccc19981177 296
7. G. Steinebrunner, A. J. Dyson, B. Kirchner and H. Huber, Structural and thermodynamic properties of fluid carbon dioxide from a new ab initio potential energy surface, J. Chem. Phys., (1998), 109, 3153-3160. DOI:10.1063/1.476922 297
6. J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner and H. Huber, Melting curves for neon calculated from pure theory, J. Chem. Phys., (1998), 108, 4107-4111. DOI:10.1063/1.475808 298
5. B. Kirchner, E. Ermakova, J. Solca and H. Huber, Chemical accuracy obtained in an ab initio molecular dynamics simulation of a fluid by including a three-body potential, Chem. Eur. J., (1998), 4, 383-388. DOI:10.1002/(SICI)1521-3765(19980310)4 299

Top32

1997

4. J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner and H. Huber, Melting curve for argon calculated from pure theory, Chem. Phys., (1997), 224, 253-261. DOI:10.1016/S0301-0104(97)00317-0 300
3. B. Kirchner, H. Huber, G. Steinebrunner, H. Dreizler, J.-U. Grabow and I. Merke, Ab initio Calculation of 33S Quadrupole Coupling Constants. Reanalysis of the 33S Hyperfine Structure in the Rotational Spectrum of Thiirane, Z. Naturforsch., 52 297-305, link to the article 301
2. H. Huber, B. Kirchner, J. Solca and G. Steinebrunner, An unusual basis set superposition error in the electric field gradient of the neon dimer calculated with bond functions, Chem. Phys. Lett., (1997), 266, 388-390. DOI: 10.1016/S0009-2614(97)00009-2 302

Top32

1995

1. M. Schreiber, B. Kirchner and C. Fuchs, Dynamics of electron transfer in donor-acceptor complexes., Journal of Luminescence, (1996), 66, 506-510. DOI: 10.1016/0022-2313(95)00199-9 303

 

Links

  1. https://www.chemie.uni-bonn.de/kirchner/de/publications#2024
  2. https://www.chemie.uni-bonn.de/kirchner/de/publications#2023
  3. https://www.chemie.uni-bonn.de/kirchner/de/publications#2022
  4. https://www.chemie.uni-bonn.de/kirchner/de/publications#2021
  5. https://www.chemie.uni-bonn.de/kirchner/de/publications#2020
  6. https://www.chemie.uni-bonn.de/kirchner/de/publications#2019
  7. https://www.chemie.uni-bonn.de/kirchner/de/publications#2018
  8. https://www.chemie.uni-bonn.de/kirchner/de/publications#2017
  9. https://www.chemie.uni-bonn.de/kirchner/de/publications#2016
  10. https://www.chemie.uni-bonn.de/kirchner/de/publications#2015
  11. https://www.chemie.uni-bonn.de/kirchner/de/publications#2014
  12. https://www.chemie.uni-bonn.de/kirchner/de/publications#2013
  13. https://www.chemie.uni-bonn.de/kirchner/de/publications#2012
  14. https://www.chemie.uni-bonn.de/kirchner/de/publications#2011
  15. https://www.chemie.uni-bonn.de/kirchner/de/publications#2010
  16. https://www.chemie.uni-bonn.de/kirchner/de/publications#2009
  17. https://www.chemie.uni-bonn.de/kirchner/de/publications#2007
  18. https://www.chemie.uni-bonn.de/kirchner/de/publications#2006
  19. https://www.chemie.uni-bonn.de/kirchner/de/publications#2005
  20. https://www.chemie.uni-bonn.de/kirchner/de/publications#2004
  21. https://www.chemie.uni-bonn.de/kirchner/de/publications#2003
  22. https://www.chemie.uni-bonn.de/kirchner/de/publications#2002
  23. https://www.chemie.uni-bonn.de/kirchner/de/publications#2001
  24. https://www.chemie.uni-bonn.de/kirchner/de/publications#2000
  25. https://www.chemie.uni-bonn.de/kirchner/de/publications#1999
  26. https://www.chemie.uni-bonn.de/kirchner/de/publications#1998
  27. https://www.chemie.uni-bonn.de/kirchner/de/publications#1997
  28. https://www.chemie.uni-bonn.de/kirchner/de/publications#1995
  29. https://doi.org/10.1021/acs.jpcb.4c06751
  30. https://doi.org/10.1039/D4CP04385E
  31. https://doi.org/10.1002/cphc.202401048
  32. https://www.chemie.uni-bonn.de/kirchner/de/publications#seitenanfang
  33. https://doi.org/10.1038/s41598-024-75785-4
  34. https://doi.org/10.1002/anie.202403292
  35. https://doi.org/10.1021/acs.jpcb.3c08493
  36. https://doi.org/10.1021/acs.jpcb.3c08317
  37. https://doi.org/10.1515/znb-2023-0107
  38. https://pubs.acs.org/doi/10.1021/acs.jpcb.3c07869
  39. https://doi.org/10.1021/acs.jctc.3c00799
  40. https://doi.org/10.1002/chem.202302534
  41. https://doi.org/10.1021/acs.jpclett.3c02761
  42. https://doi.org/10.3390/molecules28207163
  43. https://doi.org/10.1021/acs.jcim.3c01075
  44. https://doi.org/10.1039/D3CP02671J
  45. https://doi.org/10.1021/acs.inorgchem.3c01303
  46. https://doi.org/10.1002/cphc.202300470
  47. http://dx.doi.org/10.1002/cssc.202300535
  48. https://doi.org/10.1002/chem.202301239
  49. https://doi.org/10.1016/B978-0-12-821978-2.00097-0
  50. https://doi.org/10.1002/open.202300072
  51. https://doi.org/10.3390/molecules28062574
  52. https://doi.org/10.1021/acs.jcim.2c01244
  53. https://doi.org/10.1016/j.ensm.2022.09.025
  54. https://doi.org/10.1021/acs.jpca.2c03133
  55. https://doi.org/10.1016/j.molliq.2022.120282
  56. http://dx.doi.org/10.1063/5.0093057
  57. http://dx.doi.org/10.3390/molecules27041286
  58. http://dx.doi.org/10.1021/acsomega.1c06534
  59. http://dx.doi.org/10.1039/D1CP04592J
  60. http://dx.doi.org/10.1021/acs.jpcb.1c09092
  61. http://dx.doi.org/10.1002/cphc.202100620
  62. http://dx.doi.org/10.1021/acs.joc.1c00939
  63. http://dx.doi.org/10.1002/adts.202100293
  64. http://dx.doi.org/10.1039/d1cp90187g
  65. http://dx.doi.org/10.1016/j.molliq.2021.117735
  66. http://dx.doi.org/10.1063/5.0061187
  67. http://dx.doi.org/10.1063/5.0058333
  68. http://dx.doi.org/10.1002/cssc.202100660
  69. https://doi.org/10.1016/j.molliq.2021.116521
  70. https://doi.org/10.1063/5.0038093
  71. https://doi.org/10.1002/celc.202001488
  72. https://doi.org/10.1002/adts.202000223
  73. https://doi.org/10.3390/molecules26010079
  74. https://doi.org/10.1007/978-981-10-6739-6_63-1
  75. http://dx.doi.org/10.1021/acs.jpcb.0c04844
  76. http://dx.doi.org/10.1021/acs.jpcb.0c06313
  77. https://pubs.acs.org/cms/10.1021/jpcbfk.2020.124.issue-33/asset/jpcbfk.2020.124.issue-33.xlargecover-4.jpg
  78. https://pubs.acs.org/articlesonrequest/AOR-IGACMCTGVXUAPQBB6CSX
  79. http://dx.doi.org/10.1002/open.202000171
  80. http://dx.doi.org/10.1002/chem.202002744
  81. https://doi.org/10.1063/5.0005078
  82. http://dx.doi.org/10.1039/C9CP06798A
  83. http://dx.doi.org/10.1016/j.jnoncrysol.2019.119771
  84. http://dx.doi.org/10.1021/acs.jced.9b00529
  85. http://dx.doi.org/10.1063/1.5129367
  86. http://dx.doi.org/10.1002/cssc.201901283
  87. http://dx.doi.org/10.1002/cphc.201900307
  88. https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.201900621
  89. http://dx.doi.org/10.1021/acs.jpcb.9b00839
  90. http://dx.doi.org/10.1021/acs.jpclett.9b00112
  91. http://dx.doi.org/10.1021/acs.jpcc.8b11567
  92. http://dx.doi.org/10.1021/acs.jctc.8b01070
  93. http://dx.doi.org/10.1039/C8CP07120A
  94. http://dx.doi.org/10.1039/C8CP07683A
  95. http://dx.doi.org/10.1021/acs.jpclett.8b03409
  96. http://dx.doi.org/10.1002/anie.201811839
  97. http://dx.doi.org/10.1002/ange.201811839
  98. http://dx.doi.org/10.1021/acs.jced.8b00779
  99. http://dx.doi.org/10.1016/j.softx.2018.11.002
  100. http://dx.doi.org/10.1021/acs.jpcb.8b06022
  101. http://dx.doi.org/10.1021/acs.jpcb.9b01428
  102. http://dx.doi.org/10.1021/acsomega.8b00995
  103. http://dx.doi.org/10.1063/1.5039492
  104. http://dx.doi.org/10.1002/cssc.201800436
  105. https://onlinelibrary.wiley.com/doi/abs/10.1002/cssc.201801286
  106. http://dx.doi.org/10.1063/1.5013122
  107. http://dx.doi.org/10.1016/j.micromeso.2018.02.053
  108. http://dx.doi.org/10.1039/c7fd90094e
  109. http://dx.doi.org/10.1039/c7fd90092a
  110. http://dx.doi.org/10.1063/1.5010791
  111. http://dx.doi.org/10.1039/C7FD00166E
  112. http://dx.doi.org/10.1021/acs.accounts.7b00436
  113. http://dx.doi.org/10.1038/s41598-017-10156-w
  114. http://dx.doi.org/10.1016/j.vibspec.2016.05.004
  115. http://dx.doi.org/10.1021/acs.jpcb.7b02636
  116. http://dx.doi.org/10.1063/1.4980032
  117. http://dx.doi.org/10.1016/j.fluid.2017.03.024
  118. http://dx.doi.org/10.1080/00268976.2017.1308027
  119. http://dx.doi.org/10.3762/bjnano.8.77
  120. http://dx.doi.org/10.1021/acscatal.6b03090
  121. http://dx.doi.org/10.1002/zaac.201600342
  122. http://dx.doi.org/10.1063/1.4967861
  123. http://dx.doi.org/10.1002/cphc.201600348
  124. http://dx.doi.org/10.1002/cphc.201601106
  125. http://dx.doi.org/10.1002/cssc.201600844
  126. http://dx.doi.org/10.1021/acs.jpcc.6b00891
  127. http://dx.doi.org/10.1002/cssc.201600126
  128. http://dx.doi.org/10.1002/cssc.201600837
  129. http://dx.doi.org/10.1038/nchem.2499
  130. http://dx.doi.org/10.1021/acs.jpcb.6b00098
  131. http://dx.doi.org/10.1063/1.4941278
  132. http://dx.doi.org/10.5539/ijc.v8n1p194
  133. http://dx.doi.org/10.1021/acs.jpclett.5b02752
  134. http://dx.doi.org/10.1088/0953-8984/27/46/463002
  135. http://dx.doi.org/10.1021/acs.jpcc.5b08538
  136. http://dx.doi.org/10.1039/C5CP05237H
  137. http://dx.doi.org/10.1007/s11224-015-0662-0
  138. http://dx.doi.org/10.1002/cphc.201500473
  139. http://dx.doi.org/10.1002/cphc.201500471
  140. http://dx.doi.org/10.1039/C5CP00340G
  141. http://dx.doi.org/10.1021/ic502751s
  142. http://dx.doi.org/10.1021/acs.jpcc.5b02347
  143. http://dx.doi.org/10.1002/anie.201502296
  144. http://dx.doi.org/10.1002/ange.201502296
  145. http://dx.doi.org/10.1039/c5cp90040a
  146. http://dx.doi.org/10.1007/s10953-015-0321-5
  147. http://dx.doi.org/10.1039/C4CP05272B
  148. http://dx.doi.org/10.1016/j.jnoncrysol.2014.08.051
  149. http://dx.doi.org/10.1002/wcms.1212
  150. http://dx.doi.org/10.1021/jp511428v
  151. http://dx.doi.org/10.1002/chem.201402912
  152. http://dx.doi.org/10.1016/j.jct.2014.02.002
  153. http://dx.doi.org/10.1007/978-3-319-06379-9_4
  154. http://dx.doi.org/10.1063/1.4887082
  155. http://dx.doi.org/10.1039/C4CP01177E
  156. http://dx.doi.org/10.1021/je500166d
  157. http://pubs.acs.org/toc/jceaax/59/10
  158. http://dx.doi.org/10.3762/bjoc.10.131
  159. http://dx.doi.org/10.1016/j.molliq.2013.08.015
  160. http://dx.doi.org/10.1039/C4CP00259H
  161. http://dx.doi.org/10.1039/C4RA02059F
  162. http://dx.doi.org/10.1021/jp406651f
  163. http://dx.doi.org/10.1002/chem.201303329
  164. http://dx.doi.org/10.1039/C3CP54797C
  165. http://dx.doi.org/10.1007/128_2013_485
  166. http://dx.doi.org/10.1039/c3cp52966e
  167. http://dx.doi.org/10.1021/jp409414t
  168. http://dx.doi.org/10.1063/1.4818540
  169. http://dx.doi.org/10.1002/zaac.201200501
  170. http://dx.doi.org/10.1021/jp4004399
  171. http://dx.doi.org/10.1039/C3CP44302G
  172. http://dx.doi.org/10.1524/zpch.2012.0327
  173. http://dx.doi.org/10.1002/chem.201002146
  174. http://dx.doi.org/10.1021/jp3111259
  175. http://onlinelibrary.wiley.com/doi/10.1002/cphc.201200970/abstract
  176. http://pubs.acs.org/doi/abs/10.1021/jp309532t
  177. http://dx.doi.org/10.1063/1.4759154
  178. http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp41926b
  179. http://dx.doi.org/10.1039/9781849734790-00001
  180. http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/C2CP41878A
  181. http://xlink.rsc.org/?doi=C2OB25196E
  182. http://pubs.acs.org/doi/abs/10.1021/ct300152t
  183. http://onlinelibrary.wiley.com/doi/10.1002/cplu.201200013/abstract
  184. http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/C2CP23983C
  185. http://blogs.rsc.org/cp/2012/05/03/top-10-most-read-pccp-articles-in-march/
  186. http://onlinelibrary.wiley.com/doi/10.1002/cphc.201100917/abstract
  187. http://xlink.rsc.org/?doi=C2CP24096C
  188. http://link.springer.com/chapter/10.1007/128_2011_195
  189. http://pubs.rsc.org/en/content/articlelanding/2011/fd/c1fd00053e
  190. http://dx.doi.org/10.2174/1877947611101040340
  191. http://dx.doi.org/10.1021/jp206974h
  192. http://dx.doi.org/10.1063/1.3662071
  193. http://dx.doi.org/10.1002/chem.201101946
  194. http://dx.doi.org/10.1002/cphc.201100592
  195. http://pubs.acs.org/doi/abs/10.1021/ct2003385
  196. http://pubs.acs.org/doi/abs/10.1021/ci200217w
  197. http://pubs.acs.org/doi/abs/10.1021/ct200375v
  198. http://xlink.rsc.org/?doi=C1CP20288J
  199. http://pubs.acs.org/doi/abs/10.1021/ct200245e?prevSearch=%255Bauthor%253A%2Bzahn%2Band%2Bkirchner%255D%2BNOT%2B%255Batype%253A%2Bad%255D%2BNOT%2B%255Batype%253A%2Bacs-toc%255D&searchHistoryKey=
  200. http://pubs.acs.org/doi/abs/10.1021/jp2027675?prevSearch=%255Bauthor%253A%2Bzahn%2Band%2Bkirchner%255D%2BNOT%2B%255Batype%253A%2Bad%255D%2BNOT%2B%255Batype%253A%2Bacs-toc%255D&searchHistoryKey=
  201. http://xlink.rsc.org/?doi=C1CP21550G
  202. http://xlink.rsc.org/?doi=C1CC11782C
  203. http://dx.doi.org/10.1016/j.cpc.2011.03.011
  204. http://pubs.acs.org/doi/abs/10.1021/ct200074c
  205. http://dx.doi.org/10.1021/ct100131c
  206. http://www.mdpi.com/1422-0067/12/2/1389/
  207. http://onlinelibrary.wiley.com/doi/10.1002/ejic.201001137/abstract
  208. http://pubs.acs.org/doi/abs/10.1021/jp109612k
  209. https://doi.org/10.2478/s11534-010-0065-1
  210. http://dx.doi.org/10.1016/S0898-8838(10)62003-X
  211. http://pubs.acs.org/doi/abs/10.1021/jp103470e
  212. http://onlinelibrary.wiley.com/doi/10.1002/chem.201001032/abstract
  213. http://www.rsc.org/Publishing/Journals/CP/article.asp?doi=b921246a
  214. http://hdl.handle.net/2128/3697
  215. http://dx.doi.org/10.1063/1.3354108
  216. http://www.znaturforsch.com/s65b/s65b0367.pdf
  217. http://linkinghub.elsevier.com/retrieve/pii/S0921452610002656
  218. http://dx.doi.org/10.1016/j.molstruc.2010.02.003
  219. http://dx.doi.org/10.1007/128_2008_36
  220. http://www.rsc.org/Publishing/Journals/CC/article.asp?doi=b924967b
  221. https://doi.org/10.1002/chem.200901729
  222. http://pubs.acs.org/doi/abs/10.1021/ja902628n
  223. http://pubs.acs.org/doi/abs/10.1021/jp908110j
  224. http://pubs.acs.org/doi/abs/10.1021/ja906337p
  225. http://pubs.acs.org/doi/abs/10.1021/ic900443c
  226. http://pubs.acs.org/doi/abs/10.1021/jp811146m
  227. http://dx.doi.org/10.1002/ejic.200900304
  228. http://pubs.acs.org/doi/abs/10.1021/ct900189v
  229. http://pubs.acs.org/doi/abs/10.1021/ct800310a
  230. http://dx.doi.org/10.1002/chem.200900403
  231. http://dx.doi.org/10.1063/1.3086655
  232. http://dx.doi.org/10.1002/chem.200802438
  233. http://dx.doi.org/10.1002/chem.200801374
  234. http://pubs.acs.org/doi/abs/10.1021/jp805306u
  235. https://doi.org/10.1002/chem.200801089
  236. http://www.rsc.org/Publishing/Journals/CP/article.asp?doi=b814962n
  237. http://dx.doi.org/10.1063/1.2974098
  238. http://dx.doi.org/10.1063/1.2937894
  239. http://dx.doi.org/10.1002/anie.200705526
  240. http://dx.doi.org/10.1002/ange.200705526
  241. http://pubs.acs.org/doi/abs/10.1021/ic702083p
  242. http://pubs.acs.org/doi/abs/10.1021/jp077341k
  243. https://doi.org/10.1002/chem.200700479
  244. http://dx.doi.org/10.1016/j.chemphys.2007.09.027
  245. http://dx.doi.org/10.1080/00268970701604655
  246. http://pubs.acs.org/doi/abs/10.1021/jp073469q
  247. http://pubs.acs.org/doi/abs/10.1021/ic0624874
  248. http://dx.doi.org/10.1016/j.cbpa.2007.02.026
  249. http://pubs.acs.org/doi/abs/10.1021/jp068446a
  250. https://doi.org/10.1002/adfm.200600540
  251. http://pubs.acs.org/doi/abs/10.1021/ct600259x
  252. http://dx.doi.org/10.1016/j.physrep.2006.11.005
  253. https://doi.org/10.1007/128_2006_083
  254. http://dx.doi.org/10.1002/cphc.200600476
  255. https://doi.org/10.1007/978-3-540-74739-0_11
  256. http://www.publish.csiro.au/?paper=CH06301
  257. http://pubs.acs.org/doi/abs/10.1021/jp065327m
  258. http://www.rsc.org/publishing/journals/NJ/article.asp?doi=b609421j
  259. https://doi.org/10.1002/9783527610273.ch12
  260. http://pubs.acs.org/doi/abs/10.1021/jp0642995
  261. http://pubs.acs.org/doi/abs/10.1021/jp061365u
  262. https://doi.org/10.1002/chem.200600103
  263. http://dx.doi.org/10.1063/1.2191493
  264. http://pubs.acs.org/doi/abs/10.1021/jp056133u
  265. http://dx.doi.org/10.1016/j.cplett.2005.08.155
  266. http://dx.doi.org/10.1021/ic0517568
  267. http://pubs.acs.org/doi/abs/10.1021/ja053781i
  268. http://dx.doi.org/10.1063/1.2126977
  269. https://doi.org/10.1002/chem.200500935
  270. https://doi.org/10.1007/3-540-29064-8_21
  271. http://pubs.acs.org/doi/abs/10.1021/ja050614%2B
  272. https://doi.org/10.1002/chem.200400709
  273. http://pubs.acs.org/doi/abs/10.1021/jp0467705
  274. http://dx.doi.org/10.1063/1.1785780
  275. http://www.worldscinet.com/ijmpb/18/1814/S0217979204007241.html
  276. http://pubs.acs.org/doi/abs/10.1021/jp0368381
  277. https://doi.org/10.1002/chem.200400081
  278. http://pubs.acs.org/doi/abs/10.1021/ja0397759
  279. http://dx.doi.org/10.1063/1.1602071
  280. http://pubs.acs.org/doi/abs/10.1021/jp027247y
  281. http://dx.doi.org/10.1016/S0009-2614(02)01377-5
  282. http://dx.doi.org/10.1002/1521-3773(20020916)41:18<3429::AID-ANIE3429>3.0.CO;2-Y
  283. http://onlinelibrary.wiley.com/doi/10.1002/1521-3757%2820020916%29114:18%3C3579::AID-ANGE3579%3E3.0.CO;2-E/abstract
  284. http://prl.aps.org/abstract/PRL/v89/i21/e215901
  285. http://pubs.acs.org/doi/abs/10.1021/ja017703g
  286. http://dx.doi.org/10.1016/S0167-7322(01)00310-5
  287. http://dx.doi.org/10.1016/S0009-2614(01)00949-6
  288. http://www.rsc.org/Publishing/Journals/CP/article.asp?doi=b008061f
  289. http://pubs.acs.org/doi/abs/10.1021/ja994526z
  290. http://dx.doi.org/10.1016/S0301-0104%2899%2900402-4
  291. http://dx.doi.org/10.1063/1.479539
  292. http://www.ingentaconnect.com/content/scs/chimia/1999/00000053/00000005/art00012
  293. http://www.rsc.org/publishing/journals/CS/article.asp?doi=a803457e
  294. http://dx.doi.org/10.1006/jmsp.1998.7656
  295. http://www.tandfonline.com/doi/abs/10.1080/002689798168123
  296. http://dx.doi.org/10.1135/cccc19981177
  297. http://dx.doi.org/10.1063/1.476922
  298. http://dx.doi.org/10.1063/1.475808
  299. https://doi.org/10.1002/(SICI)1521-3765(19980310)4:3%3C383::AID-CHEM383%3E3.0.CO;2-K
  300. http://dx.doi.org/10.1016/S0301-0104(97)00317-0
  301. http://zfn.mpdl.mpg.de/data/Reihe_A/52/ZNA-1997-52a-0297.pdf
  302. http://dx.doi.org/10.1016/S0009-2614(97)00009-2
  303. http://dx.doi.org/10.1016/0022-2313(95)00199-9