Chair of theoretical chemistry
Prof. Dr. B. Kirchner
| 133 |
O. Holloczki, 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, 117 (19) 5898–5907, (2013) DOI: 10.1021/jp4004399 |
| 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., 227 177-203, (2013) |
| 131 |
S. Zahn, R. Frank, E. Hey-Hawkins, B. Kirchner "Pnicogen Bonds: A New Molecular Linker?" Chem. Eur. J., 19 1516-1526, (2013) DOI: 10.1002/chem.201204538 |
| 130 |
M. von Domaros, D. Bratko, B. Kirchner, A. Luzar "Dynamics at a Janus Interface" JPCC, 117 4561-4567, (2013) DOI:10.1021/jp3111259 |
| 129 |
O. Hollóczki, Z. Kelemen, L. Könczöl, D. Szieberth, L. Nyulaszi, A. Stark, B. Kirchner "Significant cation effects in carbon dioxide - ionic liquid systems" ChemPhysChem, 14 315-320, (2013) DOI:10.1002/cphc.201200970 |
| 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, 116 14159-14170, (2012) DOI: 10.1021/jp309532t |
| 127 |
M. Brüssel, E. Perlt, M. v. Domaros, M. Brehm, Barbara Kirchner "A one-parameter quantum cluster equilibrium approach" J. Chem. Phys., 137 164107, (2012) DOI:10.1063/1.4759154 |
| 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., 14 13204-13215, (2012) DOI:10.1039/C2CP41926B |
| 125 |
S. Zahn, B. Kirchner "Uncovering molecular secrets of ionic liquids" Chem. Modell., 9 1-24, (2012) DOI:10.1039/9781849734790-00001 |
| 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., 14 12079-12082, (2012) DOI:10.1039/C2CP41878A |
| 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., 10 5954-5964, (2012) DOI:10.1039/C2OB25196E |
| 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., 8 (5) 341-344, (2012) DOI:10.1021/ct300152t |
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, 77 (5) 341-344, (2012) DOI:10.1002/cplu.201200013 |
| 120 |
B. Kirchner, M. Reiher "Theoretical Methods for Supramolecular Chemistry" Analytical Methods in Supramolecular Chemistry, Wiley-VCH, 743-793, (2012) 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., 14 5030-5044, (2012) DOI:10.1039/C2CP23983C Top 10 most-read PCCP articles in March |
| 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, 13 (7) 1845-1853, (2012) DOI:10.1002/cphc.201100917 |
| 117 |
S. Grimme, W. Hujo, B. Kirchner "Performance of dispersion-corrected density functional theory for the interactions in ionic liquids" Phys. Chem. Chem. Phys., 14 4875-4883, (2012) DOI:10.1039/C2CP24096C |
| 116 |
J. Kiefer, K. Noack, B. Kirchner "Hydrogen Bonding in Mixtures of Dimethyl Sulfoxide and Cosolvents" Current Physical Chemistry, 1 340-351, (2011) DOI:10.2174/1877947611101040340 |
| 115 |
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, 115 (51) 15280-15288, (2011) DOI:10.1021/jp206974h |
| 114 |
M. Brüssel, E. Perlt, S. B. C. Lehmann, M. v. Domaros, B. Kirchner "Binary systems from quantum cluster equilibrium theory" J. Chem. Phys., 135 (19) 194113, (2011) DOI:10.1063/1.3662071 |
| 113 |
K. Voss, M. Becker, A. Villinger, V. N. Emel yanenko, 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., 17 13526-13537, (2011) DOI:10.1002/chem.201101946 |
| 112 |
B. Kirchner, Ph. J. di Dio, and J. Hutter "Real-World Predictions from Ab Initio Molecular Dynamics Simulations" Top. Curr. Chem., 307 109-154, (2012) DOI:10.1007/128_2011_195 |
| 111 |
E. Perlt, J. Friedrich, M. v. Domaros, and B. Kirchner "Importance of Structural Motifs in Liquid Hydrogen Fluoride" ChemPhysChem, 12 (17) 3474-3482, (2011) DOI:10.1002/cphc.201100592 |
| 110 |
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., 7 (10) 3035-3040, (2011) DOI:10.1021/ct2003385 |
| 109 |
M. Brehm, B. Kirchner "TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories" J. Chem. Inf. Model., 51 (8) 2007-2023, (2011) DOI:10.1021/ci200217w |
| 108 |
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., 7 (10) 3040-3044, (2011) DOI:10.1021/ct200375v |
| 107 |
S. Zahn, K. Wendler, L. Delle Site, B. Kirchner "Depolarization of water in protic ionic liquids" Phys. Chem. Chem. Phys., 13 15083-15093, (2011) DOI:10.1039/C1CP20288J |
| 106 |
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, 154 171-188, (2012) DOI:10.1039/C1FD00053E |
| 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., 7 (7) 2307-2315, (2011) DOI:10.1021/ct200245e |
| 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, 115 (26) 8424-8438, (2011) DOI:10.1021/jp2027675 |
| 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., 13 13617-13620, (2011) DOI:10.1039/C1CP21550G |
| 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., 47 7362-7364, (2011) DOI: 10.1039/C1CC11782C |
| 101 |
S. Zahn, R. Frank, E. Hey-Hawkins, and B. Kirchner "Pnicogen Bonds: A New Molecular Linker?" Chem. Eur. J., 17 (22) 6034-6038, (2011) Highlighted in Chemistry World April 2011 DOI:10.1002/chem.201002146 |
| 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." Comp. Phys. Comm., 182 (7) 1428-1446, (2011) DOI:10.1016/j.cpc.2011.03.011 |
| 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., 7 (4) 868-875, (2011) DOI:10.1021/ct200074c |
| 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., 7 (4) 843-851, (2011) DOI:10.1021/ct100131c |
| 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., 12 (2) 1389-1409, (2011) DOI:10.3390/ijms12021389 |
| 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 739-747, (2011) DOI:10.1002/ejic.201001137 |
| 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, 115 (4) 693-702, (2011) DOI:10.1021/jp109612k |
| 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., 9 (1) 222-229, (2011) DOI:10.2478/s11534-010-0065-1 |
| 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., 62 111-142, (2010) DOI:10.1016/S0898-8838(10)62003-X |
| 92 |
K. Wendler, J. Thar, S. Zahn and B. Kirchner "Estimating the Hydrogen Bond Energy" J. Phys. Chem. A, 114 9529-9536, (2010) DOI:10.1021/jp103470e |
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., 16 8929, (2010) DOI:10.1002/chem.201001032 |
| 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., 12 (27) 7473-7486, (2010) DOI:10.1039/b921246a |
| 89 |
S. Zahn and B. Kirchner "Ionic liquids" IAS Series, 3 97-104, (2010) NIC Symposium 2010 ed. G. Münster, D. Wolf and M. Kremer |
| 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., 132 124506, (2010) DOI:10.1063/1.3354108 |
| 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., 65b 367-375, (2010) |
| 86 |
N. Van Hung, N. Bao Trung and B. Kirchner "Anharmonic correlated Debye model Debye-Waller factors" Physica B, 405 2519-2525, (2010) DOI:10.1016/j.physb.2010.03.013 |
| 85 |
V. Kempter, B. Kirchner "The role of hydrogen atoms in interactions involving imidazolium-based ionic liquids" J. Mol. Struct., 972 22-34, (2010) DOI:10.1016/j.molstruc.2010.02.003 |
84 |
B. Kirchner "Ionic Liquids from Theoretical Investigations" Topics in Current Chemistry, 290 213-262, (2010) Ionic liquids ed. B. Kirchner DOI:10.1007/128_2008_36 |
| 83 |
K. Zeckert, S. Zahn, and B. Kirchner "Tin-lanthanoid donor-acceptor bonds" Chem. Commun., 46 2638-2640, (2010) DOI:10.1039/B924967B |
| 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., 16 1849-1858, (2010) DOI:10.1002/chem.200901729 |
| 81 |
B. Kirchner, C. Spickermann, W. Reckien and C. A. Schalley "Uncovering Individual Hydrogen Bonds in Rotaxanes by Frequency Shifts" J. Am. Chem. Soc., 132 484-494, (2010) DOI:10.1021/ja902628n |
| 80 |
J. Thar, M. Brehm, A. P. Seitsonen and B. Kirchner "Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids" J. Phys. Chem. B, 113 15129-15132, (2009) DOI:10.1021/jp908110j |
| 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., 131 15825-15833, (2009) DOI:10.1021/ja906337p |
| 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., 48 6072-6082, (2009) DOI:10.1021/ic900443c |
| 77 |
W. Reckien, B. Kirchner, F. Janetzko and T. Bredow "Theoretical Investigation of Formamide Adsorption on Ag(111) Surfaces" J. Phys. Chem. C, 113 10541-10547, (2009) DOI:10.1021/jp811146m |
| 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., 19 2776-2788, (2009) DOI:10.1002/ejic.200900304 |
| 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., 5 1650-1656, (2009) DOI:10.1021/ct900189v |
| 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., 5 1640-1649, (2009) DOI:10.1021/ct800310a |
| 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., 15 7139-7149, (2009) DOI:10.1002/chem.200900403 |
| 72 |
J.Thar, and B. Kirchner "Relativisitic all-electron molecular dynamics simulations" J. Chem. Phys., 130 124103, (2009) DOI:10.1063/1.3086655 |
| 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., 15 5073-5082, (2009) DOI:10.1002/chem.200802438 |
| 70 |
S. Zahn, W. Reckien, H. Staats, J. Matthey, A. Lützen and B. Kirchner "Towards Allosteric Receptors: Adjustment of the Rotation Barrier of 2,2'-Bipyridine Derivatives" Chem. Eur. J., 15 2572-2580, (2009) DOI:10.1002/chem.200801374 |
| 69 |
S. Zahn and B. Kirchner "Validation of dispersion corrected DFT-approaches for ionic liquid systems" J. Phys. Chem. A, 112 8430-8435, (2008) DOI:10.1021/jp805306u |
| 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., 14 8980-8985, (2008) DOI:10.1002/chem.200801089 |
67 |
S. Zahn, G. Bruns, J. Thar and B. Kirchner "What keeps ionic liquids in flow?" Phys. Chem. Chem. Phys., 10 6921-6924, (2008) DOI:10.1039/B814962N |
| 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., 129 104505, (2008) Virtual Journal of Biological Physics Research, 16, 1 (2008) DOI:10.1063/1.2974098 |
| 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., 128 244506, (2008) Virtual Journal of Biological Physics Research, 16, 1 (2008) DOI:10.1063/1.2937894 |
| 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., 47 3639-3641, (2008) Angew. Chem., 120, 3695-3697 (2008)DOI:10.1002/anie.200705526 |
| 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., 47 3634-3650, (2008) DOI:10.1021/ic702083p |
| 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, 112 1456-1464, (2008) DOI:10.1021/jp077341k |
| 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., 14 1216-1227, (2008) DOI:10.1002/chem.200700479 |
| 60 |
W. Reckien, C. Spickermann, M. Eggers and B. Kirchner "Theoretical energetic and vibrational analysis of amide-templated pseudorotaxanes" Chem. Phys., 343 186-199, (2008) DOI:10.1016/j.chemphys.2007.09.027 |
| 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., 105 2049-2071, (2007) DOI:10.1080/00268970701604655 |
| 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, 111 16428-16436, (2007) DOI:10.1021/jp073469q |
| 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., 47 2751-2754, (2007) DOI:10.1021/ic0624874 |
| 56 |
B. Kirchner, F. Wennmohs, S. Ye, F. Neese "Theoretical Bioinorganic Chemistry: Electronic Structure Makes a Difference" Curr. Op. Chem. Biol., 11 134-141, (2007) DOI:10.1016/j.cbpa.2007.02.026 |
| 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, 111 5254-5263, (2007) DOI:10.1021/jp068446a |
| 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., 17 513-519, (2007) DOI:10.1002/adfm.200600540 |
| 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., 3 1510-1517, (2007) DOI:10.1021/ct600259x |
| 52 |
B. Kirchner "Theory of complicated liquids" Phys. Rep., 1-3 1-111, (2007) Invited review DOI:10.1016/j.physrep.2006.11.005 |
| 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, 268 133-171, (2007) DOI:10.1007/128_2006_083 |
| 50 |
B. Kirchner "Eigen or Zundel ion: News from calculated and experimental photoelectron spectroscopy" ChemPhysChem, 8 41-43, (2007) Invited highlight DOI:10.1002/cphc.200600476 |
| 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. Rech; High Performance Computing in Science and Engineering '07, Springer Berlin, (2007) DOI:10.1007/978-3-540-74739-0_11 |
| 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., 60 9-14, (2007) DOI:10.1071/CH06301 |
| 47 |
W. Reckien, B. Kirchner, S. D. Peyerimhoff "Frequency analysis of amide-linked rotaxane mimetics" J. Phys. Chem. A, 110 12963-12970, (2006) DOI:10.1021/jp065327m |
| 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., 30 1439-1451, (2006) DOI:10.1039/B609421J |
| 45 |
B. Kirchner and M. Reiher "Theoretical Methods of Supramolecular Chemistry" Analytical Methods in Supramolecular Chemistry, Weinheim , (2007) Invited reviewDOI:10.1002/9783527610273.ch12 |
| 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, 110 20978-20992, (2006) DOI:10.1021/jp0642995 |
| 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, 110 11475-11480, (2006) DOI:10.1021/jp061365u |
| 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., 12 6762-6775, (2006) DOI:10.1002/chem.200600103 |
| 41 |
S. Koßmann, J. Thar, B. Kirchner, P. A. Hunt and T. Welton "Cooperativity in ionic liquids" J. Chem. Phys., 124 174506/1-12, (2006) (Selected for the ``Virtual Journal of Biological Physics Research'', MayDOI:10.1063/1.2191493 15 2006) |
| 40 |
J. Thar and B. Kirchner "Hydrogen Bond Detection" J. Phys. Chem. A, 110 4229-4237, (2006) (Most-Accessed Articles Jan-Mar 2006)DOI:10.1021/jp056133u |
| 39 |
M. Iannuzzi, B. Kirchner and J. Hutter "Density Functional Embedding for Molecular Systems" Chem. Phys. Lett., 421 16-20, (2006) DOI:10.1016/j.cplett.2005.08.155 |
| 38 |
M. Reiher, B. Le Guennic, and B. Kirchner "Theoretical study of catalytic dinitrogen reduction under mild conditions" Inorg. Chem., 44 9640-9642, (2005) DOI:10.1021/ic0517568 |
| 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., 127 17672-17685, (2005) DOI:10.1021/ja053781i |
| 36 |
B. Kirchner "Cooperative versus dispersion effects: What is more important in an associated liquid such as water?" J. Chem. Phys., 123 204116/1-13, (2005) DOI:10.1063/1.2126977 |
| 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., 11 7448-7460, (2005) DOI:10.1002/chem.200500935 |
| 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, Springer Berlin, (2005) DOI:10.1007/3-540-29064-8_21 |
| 33 |
B. Kirchner and M. Reiher "Understanding the Template Preorganization Step of an Artificial Arginine Receptor" J. Am. Chem. Soc., 127 8748-8756, (2005) DOI:10.1021/ja050614+ |
| 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., 11 574-583, (2005) DOI:10.1002/chem.200400709 |
| 31 |
B. Kirchner and D. Sebastiani "Visualizing Degrees of Aromaticity for different Barbaralane Systems" J. Phys. Chem. A, 108 11728-11732, (2004) DOI:10.1021/jp0467705 |
| 30 |
B. Kirchner and J. Hutter "Solvent effects on electronic properties from Wannier functions in a Dimethyl Sulfoxide/water mixture" J. Chem. Phys., 121 5133-5142, (2004) DOI:10.1063/1.1785780 |
| 29 |
B. Kirchner, J. Hutter, I.-F. W. Kuo and C. J. Mundy "Hydrophobic Hydration from Car-Parrinello Simulations" Int. J. Mod. Phys. B, 18 1951-1962, (2004) DOI:10.1142/S0217979204007241 |
| 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, 108 2044-2052, (2004) DOI:10.1021/jp0368381 |
| 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., 10 4443-4453, (2004) DOI:10.1002/chem.200400081 |
| 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., 126 4704-4710, (2004) DOI:10.1021/ja0397759 |
| 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., 119 6184-6193, (2003) DOI:10.1063/1.1602071 |
| 24 |
M. Reiher and B. Kirchner "A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations" J. Phys. Chem. A, 107 4141-4146, (2003) DOI:10.1021/jp027247y |
| 23 |
B. Kirchner and J. Hutter "The structure of a DMSO/Water mixture from Car-Parrinello simulations" Chem. Phys. Lett., 364 497-502, (2002) DOI:10.1016/S0009-2614(02)01377-5 |
| 22 |
M. Reiher and B. Kirchner "A C2v-symmetrical Barbaralane." Angew. Chem. Int. Ed., 41, 3429-3433, (2002); Angew. Chem., 114 3579-3583, (2002) DOI:10.1002/1521-3757(20020916)114:18 |
| 21 |
B. Kirchner, J. Stubbs and D. Marx "Fast anomalous diffusion of small hydrophobic species in water" Phys. Rev. Lett., 89 21590-1-21590-4, (2002) DOI:10.1103/PhysRevLett.89.215901 |
| 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, (2002) |
| 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., 124 6206-6215, (2002) DOI:10.1021/ja017703g |
| 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., 98 71-77, (2002) DOI:10.1016/S0167-7322(01)00310-5 |
| 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., 346 160-162, (2001) DOI:10.1016/S0009-2614(01)00949-6 |
| 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., 3 1297-1302, (2001) DOI:10.1039/B008061F |
| 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., 122 5379-5383, (2000) DOI:10.1021/ja994526z |
| 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., 253 183-191, (2000) DOI:10.1016/S0301-0104(99)00402-4 |
| 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., 111 2641-2646, (1999) DOI:10.1063/1.479539 |
| 12 |
A. Dyson, B. Kirchner, R. Liapine, P. Vogt and H. Huber "Combining quantum chemistry with mechanistic simulations to determine liquid properties" Chimia, 53 205-206, (1999) |
| 11 |
H. Huber, A. Dyson and B. Kirchner "Calculation of bulk properties of liquids and supercritical fluids from pure theory" Chem. Soc. Rev., 28 121-133, (1999) DOI:10.1039/A803457E |
| 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., 191 389-391, (1998) DOI:10.1006/jmsp.1998.7656 |
| 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., 94 257-268, (1998) DOI:10.1080/002689798168123 |
| 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., 63 1177-1186, (1998) DOI:10.1135/cccc19981177 |
| 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., 109 3153-3160, (1998) DOI:10.1063/1.476922 |
| 6 |
J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner and H. Huber "Melting curves for neon calculated from pure theory" J. Chem. Phys., 108 4107-4111, (1998) DOI:10.1063/1.475808 |
| 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., 4 383-388, (1998) DOI:10.1002/(SICI)1521-3765(19980310)4 |
| 4 |
J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner and H. Huber "Melting curve for argon calculated from pure theory" Chem. Phys., 224 253-261, (1997) DOI:10.1016/S0301-0104(97)00317-0 |
| 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, (1997) |
| 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., 266 388-390, (1997) DOI:10.1016/S0009-2614(97)00009-2 |
| 1 |
M. Schreiber, B. Kirchner and C. Fuchs "Dynamics of electron transfer in donor-acceptor complexes." Journal of Luminescence, 66 506-510, (1995) DOI:10.1016/0022-2313(95)00199-9 |
