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WIREs Comput Mol Sci
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Electronic Structure Theory

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Phosphorene: what can we know from computations?

Overview
Yu Jing, Xu Zhang, Zhen Zhou
Published Online: Nov 06 2015
DOI:10.1002/wcms.1234

Abstract Full article on Wiley Online Library:   HTML | PDF
Theory and practice of uncommon molecular electronic configurations

Advanced Review
Ganna Gryn'ova, Michelle L. Coote, Clemence Corminboeuf
Published Online: Oct 26 2015
DOI:10.1002/wcms.1233

Abstract Full article on Wiley Online Library:   HTML | PDF
Boron nitride materials: an overview from 0D to 3D (nano)structures

Overview
Raul Arenal, Alejandro Lopez‐Bezanilla
Published Online: Apr 30 2015
DOI:10.1002/wcms.1219

Abstract Full article on Wiley Online Library:   HTML | PDF
Graphane

Overview
H. Sahin, O. Leenaerts, S. K. Singh, F. M. Peeters
Published Online: Mar 12 2015
DOI:10.1002/wcms.1216

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum electrodynamics effects in atoms and molecules

Advanced Review
A. Salam
Published Online: Dec 05 2014
DOI:10.1002/wcms.1211

Abstract Full article on Wiley Online Library:   HTML | PDF
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

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

Advanced Review
Dimitrios A. Pantazis, Frank Neese
Published Online: Aug 12 2014
DOI:10.1002/wcms.1177

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

Advanced Review
Takao Tsuneda, Kimihiko Hirao
Published Online: Aug 12 2014
DOI:10.1002/wcms.1178

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
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
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
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