引用次数
引用: 16,780
H-指数: 69
I10-指数 : 211
出版物: 350
Solvation effects on the chiroptical properties of austdiol investigated by TD-DFT calculations and ab initio MD simulations
Carlo Bertucci , Daniele Tedesco , Zanasi Riccardo , Kirchner Barbara
8° Meeting Nuove Prospettive in Chimica Farmaceutica (NPCF8) 58 -58
2014
Non-trivial chiroptical responses (II). Solvation effects: TD-DFT and ab initio MD studies on austdiol
Daniele Tedesco , Riccardo Zanasi , Barbara Kirchner , Carlo Bertucci
2014
Theory of complicated liquids: Investigation of liquids, solvents and solvent effects with modern theoretical methods
B KIRCHNER
Physics Reports 440 ( 1) 1 -111
57
2007
Ab initio calculation of the NMR spin-lattice relaxation time and the diffusion coefficient of 21Ne in liquid and supercritical states
BARBARA KIRCHNER , ELENA ERMAKOVA , GEROLD STEINEBRUNNER , ANTHONY J. DYSON
Molecular Physics 94 ( 2) 257 -268
12
1998
HYDROPHOBIC HYDRATION FROM CAR–PARRINELLO SIMULATIONS
BARBARA KIRCHNER , JÜRG HUTTER , I.-FENG W. KUO , CHRISTOPHER J. MUNDY
International Journal of Modern Physics B 18 ( 14) 1951 -1962
24
2004
Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry
MARC Brüssel , STEFAN Zahn , E Hey-Hawkins , BARBARA Kirchner
Adv. Inorg. Chem 62 111 -111
1
2010
$^{33} S$ NUCLEAR QUADRUPOLE COUPLING IN THIIRANE, METHYLTHIRANE, 2,2-DIMETHYLTHIIRANE, AND ANTI-2,3-DIMETHYLTHIIRANE: HYPERFINE STRUCTURE IN THE ROTATIONAL SPECTRA AND AB-INITIO CALCULATIONS
Gerold Steinebrunner , Jens-Uwe Grabow , H. Dreizler , Barbara Kirchner
Ohio State University
1997
From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems
Mathieu Salanne , Leonardo JA Siqueira , Ari P Seitsonen , Paul A Madden
Faraday Discussions 154 171 -188
39
2012
Influence of Complexing Additives on the Reversible Deposition/Dissolution of Magnesium in an Ionic Liquid
R. Jürgen Behm , Barbara Kirchner , Johannes Schnaidt , Johannes Schnaidt
ChemElectroChem 8 ( 2) 390 -402
2021
How is CO2 absorbed into a deep eutectic solvent
Barbara Kirchner , Lars Esser , Vahideh Alizadeh
Journal of Chemical Physics 154 ( 9) 094503 -094503
17
2021
En route formation of ion pairs at the ionic liquid–vacuum interface
Friedrich Malberg , Oldamur Hollóczki , Martin Thomas , Barbara Kirchner
Structural Chemistry 26 ( 5) 1343 -1349
8
2015
Predicting the Ionic Product of Water
Eva Perlt , Michael von Domaros , Barbara Kirchner , Ralf Ludwig
Scientific Reports 7 ( 1) 10244
13
2017
Dynamics of electron transfer in donor-acceptor complexes
Michael Schreiber , Barbara Kirchner , Christofer Fuchs
Journal of Luminescence 66-67 506 -510
1
1995
Symposium für Theoretische Chemie in Suhl
Barbara Kirchner , Markus Reiher
Nachrichten aus der Chemie 53 ( 1) 64 -64
2005
Green Chemistry from Supercomputers: Car-Parrinello Simulations of Emim-Chloroaluminates Ionic Liquids
Barbara Kirchner , Ari P Seitsonen
Springer, Berlin, Heidelberg 157 -171
1
2008
Stretch Out or Fold Back? Conformations of Dinuclear Gold(I) N-Heterocyclic Carbene Macrocycles.
Stefanie Kobialka , Christina Müller-Tautges , Melanie T. S. Schmidt , Gregor Schnakenburg
Inorganic Chemistry 54 ( 13) 6100 -6111
21
2015
Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture.
Barbara Kirchner , Jürg Hutter
Journal of Chemical Physics 121 ( 11) 5133 -5142
68
2004
Intermolecular forces in an ionic liquid ([Mmim][Cl]) versus those in a typical salt (NaCl).
Stefan Zahn , Frank Uhlig , Jens Thar , Christian Spickermann
Angewandte Chemie 47 ( 19) 3639 -3641
135
2008
Quantum cluster equilibrium model of N-methylformamide-water binary mixtures
Michael von Domaros , Sascha Jähnigen , Joachim Friedrich , Barbara Kirchner
Journal of Chemical Physics 144 ( 6) 064305 -064305
9
2016
Estimating the Hydrogen Bond Energy
Katharina Wendler , Jens Thar , Stefan Zahn , Barbara Kirchner
Journal of Physical Chemistry A 114 ( 35) 9529 -9536
309
2010