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WIREs Comput Mol Sci
Impact Factor: 8.836

Electronic Structure Theory

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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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

Advanced Review
Andreas Dreuw, Michael Wormit
Published Online: Sep 26 2014
DOI:10.1002/wcms.1206

Abstract Full article on Wiley Online Library:   HTML | PDF
Double‐hybrid density functionals

Advanced Review
Lars Goerigk, Stefan Grimme
Published Online: Jul 25 2014
DOI:10.1002/wcms.1193

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum and molecular mechanical Monte Carlo techniques for modeling condensed‐phase reactions

Advanced Review
Orlando Acevedo, Wiliiam L. Jorgensen
Published Online: Feb 12 2014
DOI:10.1002/wcms.1180

Abstract Full article on Wiley Online Library:   HTML | PDF
Dirac‐exact relativistic methods: the normalized elimination of the small component method

Advanced Review
Dieter Cremer, Wenli Zou, Michael Filatov
Published Online: Feb 12 2014
DOI:10.1002/wcms.1181

Abstract Full article on Wiley Online Library:   HTML | PDF
Long‐range correction for density functional theory

Advanced Review
Takao Tsuneda, Kimihiko Hirao
Published Online: Oct 09 2013
DOI:10.1002/wcms.1178

Abstract Full article on Wiley Online Library:   HTML | PDF
Predicting enzymatic reactivity: from theory to design

Advanced Review
Katarzyna Świderek, Iñaki Tuñón, Vicent Moliner
Published Online: Oct 08 2013
DOI:10.1002/wcms.1173

Abstract Full article on Wiley Online Library:   HTML | PDF
All‐electron basis sets for heavy elements

Advanced Review
Dimitrios A. Pantazis, Frank Neese
Published Online: Oct 08 2013
DOI:10.1002/wcms.1177

Abstract Full article on Wiley Online Library:   HTML | PDF
Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory

Overview
Peter Pulay
Published Online: Sep 23 2013
DOI:10.1002/wcms.1171

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Semiempirical quantum–chemical methods

Overview
Walter Thiel
Published Online: Jul 19 2013
DOI:10.1002/wcms.1161

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical studies of nucleic acids folding

Overview
Mahmut Kara, Martin Zacharias
Published Online: Jul 12 2013
DOI:10.1002/wcms.1146

Abstract Full article on Wiley Online Library:   HTML | PDF
Density functional tight binding: application to organic and biological molecules

Advanced Review
Michael Gaus, Qiang Cui, Marcus Elstner
Published Online: Jun 13 2013
DOI:10.1002/wcms.1156

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical models of DNA flexibility

Overview
Tomáš Dršata, Filip Lankaš
Published Online: Feb 14 2013
DOI:10.1002/wcms.1144

Abstract Full article on Wiley Online Library:   HTML | PDF
Linear‐scaling self‐consistent field methods for large molecules

Advanced Review
Jörg Kussmann, Matthias Beer, Christian Ochsenfeld
Published Online: Jan 16 2013
DOI:10.1002/wcms.1138

Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding palladium complexes structures and reactivities: beyond classical point of view

Overview
Etienne Derat, Giovanni Maestri
Published Online: Jan 10 2013
DOI:10.1002/wcms.1137

Abstract Full article on Wiley Online Library:   HTML | PDF
From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach

Advanced Review
Dieter Cremer
Published Online: Jan 09 2013
DOI:10.1002/wcms.1131

Abstract Full article on Wiley Online Library:   HTML | PDF
Intermediate neglect of differential overlap for spectroscopy

Advanced Review
Alexander A. Voityuk
Published Online: Jan 09 2013
DOI:10.1002/wcms.1141

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational methods for contemporary carbene chemistry

Overview
Dennis Gerbig, David Ley
Published Online: Nov 15 2012
DOI:10.1002/wcms.1124

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomic orbital basis sets

Advanced Review
Frank Jensen
Published Online: Oct 24 2012
DOI:10.1002/wcms.1123

Abstract Full article on Wiley Online Library:   HTML | PDF
State‐specific multireference coupled‐cluster theory

Advanced Review
Andreas Köhn, Matthias Hanauer, Leonie Anna Mück, Thomas‐Christian Jagau, Jürgen Gauss
Published Online: Oct 16 2012
DOI:10.1002/wcms.1120

Abstract Full article on Wiley Online Library:   HTML | PDF
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

Advanced Review
Joseph Vincent Ortiz
Published Online: Sep 25 2012
DOI:10.1002/wcms.1116

Abstract Full article on Wiley Online Library:   HTML | PDF
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