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WIREs Comput Mol Sci
Impact Factor: 14.016

Electronic Structure Theory

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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
Ab initio nonorthogonal valence bond methods

Advanced Review
Peifeng Su, Wei Wu
Published Online: Jul 12 2012
DOI:10.1002/wcms.1105

Abstract Full article on Wiley Online Library:   HTML | PDF
Spin‐component‐scaled electron correlation methods

Advanced Review
Stefan Grimme, Lars Goerigk, Reinhold F. Fink
Published Online: Jun 22 2012
DOI:10.1002/wcms.1110

Abstract Full article on Wiley Online Library:   HTML | PDF
Low entanglement wavefunctions

Focus Article
Garnet Kin‐Lic Chan
Published Online: May 25 2012
DOI:10.1002/wcms.1095

Abstract Full article on Wiley Online Library:   HTML | PDF
Density‐functional tight binding—an approximate density‐functional theory method

Advanced Review
Gotthard Seifert, Jan‐Ole Joswig
Published Online: Jan 25 2012
DOI:10.1002/wcms.1094

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio calculation of magnetic circular dichroism

Overview
Thomas Kjærgaard, Sonia Coriani, Kenneth Ruud
Published Online: Jan 17 2012
DOI:10.1002/wcms.1091

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent trends in conformational analysis

Advanced Review
Andrea Mazzanti, Daniele Casarini
Published Online: Nov 21 2011
DOI:10.1002/wcms.96

Abstract Full article on Wiley Online Library:   HTML | PDF
Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Advanced Review
Daniel Roca‐Sanjuán, Francesco Aquilante, Roland Lindh
Published Online: Nov 21 2011
DOI:10.1002/wcms.97

Abstract Full article on Wiley Online Library:   HTML | PDF
Excited state coupled cluster methods

Advanced Review
Kristian Sneskov, Ove Christiansen
Published Online: Nov 21 2011
DOI:10.1002/wcms.99

Abstract Full article on Wiley Online Library:   HTML | PDF
Resummation methods

Advanced Review
David Z. Goodson
Published Online: Nov 08 2011
DOI:10.1002/wcms.92

Abstract Full article on Wiley Online Library:   HTML | PDF
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