Organocatalysis: Cinchona catalysts
Overview
Tommaso Marcelli
Published Online: Jan 21 2011
DOI:10.1002/wcms.2
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Density Functional Theory
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Density Functional Theory
Going beyond the vertical approximation with time‐dependent density functional theory
Advanced Review
Fabrizio Santoro, Denis Jacquemin
Published Online: Apr 22 2016
DOI:10.1002/wcms.1260
Mixing of intermolecular and intramolecular vibrations in optical phonon modes: terahertz spectroscopy and solid‐state density functional theory
Advanced Review
Feng Zhang, Houng‐Wei Wang, Keisuke Tominaga, Michitoshi Hayashi
Published Online: Mar 31 2016
DOI:10.1002/wcms.1256
Computing optical properties of ultra‐thin crystals
Overview
H. Sahin, E. Torun, C. Bacaksiz, S. Horzum, J. Kang, R. T. Senger, F. M. Peeters
Published Online: Feb 19 2016
DOI:10.1002/wcms.1252
Computationally deciphering palladium‐catalyzed reaction mechanisms
Advanced Review
Theresa Sperger, Henry C. Fisher, Franziska Schoenebeck
Published Online: Feb 11 2016
DOI:10.1002/wcms.1244
What can molecular simulation do for global warming?
Advanced Review
De‐en Jiang, Sheng Dai, Ziqi Tian
Published Online: Jan 21 2016
DOI:10.1002/wcms.1241
Phosphorene: what can we know from computations?
Overview
Yu Jing, Xu Zhang, Zhen Zhou
Published Online: Nov 06 2015
DOI:10.1002/wcms.1234
Addressing the stereochemistry of complex organic molecules by density functional theory‐NMR
Advanced Review
Alessandro Bagno, Giacomo Saielli
Published Online: Dec 17 2014
DOI:10.1002/wcms.1214
Multiresolution calculation of ionic liquids
Overview
Barbara Kirchner, Oldamur Hollóczki, José Nuno Canongia Lopes, Agílio A. H. Pádua
Published Online: Dec 05 2014
DOI:10.1002/wcms.1212
Correct electrostatic treatment of noncovalent interactions: the importance of polarization
Overview
Timothy Clark, Peter Politzer, Jane S. Murray
Published Online: Dec 01 2014
DOI:10.1002/wcms.1210
Spin‐restricted ensemble‐referenced Kohn–Sham method: basic principles and application to strongly correlated ground and excited states of molecules
Advanced Review
Michael Filatov
Published Online: Nov 17 2014
DOI:10.1002/wcms.1209
Long‐range correction for density functional theory
Advanced Review
Takao Tsuneda, Kimihiko Hirao
Published Online: Aug 12 2014
DOI:10.1002/wcms.1178
Double‐hybrid density functionals
Advanced Review
Lars Goerigk, Stefan Grimme
Published Online: Jul 25 2014
DOI:10.1002/wcms.1193
Electronic structure of conducting organic polymers: insights from time‐dependent density functional theory
Advanced Review
Ulrike Salzner
Published Online: Jul 07 2014
DOI:10.1002/wcms.1194
Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
Advanced Review
Georg Jansen
Published Online: Aug 22 2013
DOI:10.1002/wcms.1164
Theoretical studies of nucleic acids folding
Overview
Mahmut Kara, Martin Zacharias
Published Online: Jul 12 2013
DOI:10.1002/wcms.1146
Theoretical models of DNA flexibility
Overview
Tomáš Dršata, Filip Lankaš
Published Online: Feb 14 2013
DOI:10.1002/wcms.1144
Coarse‐grained models of protein folding as detailed tools to connect with experiments
Overview
Athi N. Naganathan
Published Online: Nov 29 2012
DOI:10.1002/wcms.1133
Recent trends in conformational analysis
Advanced Review
Andrea Mazzanti, Daniele Casarini
Published Online: Nov 21 2011
DOI:10.1002/wcms.96
Car–Parrinello molecular dynamics
Advanced Review
Jürg Hutter
Published Online: Sep 15 2011
DOI:10.1002/wcms.90
Circular dichroism: electronic
Advanced Review
Ingolf Warnke, Filipp Furche
Published Online: Jul 05 2011
DOI:10.1002/wcms.55
Density functional theory with London dispersion corrections
Advanced Review
Stefan Grimme
Published Online: Mar 16 2011
DOI:10.1002/wcms.30
Carbocations
Advanced Review
Donald H. Aue
Published Online: Mar 10 2011
DOI:10.1002/wcms.12
The Cope rearrangement—the first born of a great family
Advanced Review
Nicole Graulich
Published Online: Jan 21 2011
DOI:10.1002/wcms.17