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WIREs Comput Mol Sci
Impact Factor: 8.127

Electronic Structure Theory

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Nonlinear optical properties in open‐shell molecular systems

Overview
Masayoshi Nakano, Benoît Champagne
Published Online: Feb 25 2016
DOI:10.1002/wcms.1242

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
A computational chemist's guide to accurate thermochemistry for organic molecules

Advanced Review
Amir Karton
Published Online: Feb 15 2016
DOI:10.1002/wcms.1249

Abstract Full article on Wiley Online Library:   HTML | PDF
Computationally deciphering palladium‐catalyzed reaction mechanisms

Advanced Review
Franziska Schoenebeck, Henry C. Fisher, Theresa Sperger
Published Online: Feb 11 2016
DOI:10.1002/wcms.1244

Abstract Full article on Wiley Online Library:   HTML | PDF
State‐specific multireference perturbation theory: development and present status

Advanced Review
Suvonil Sinha Ray, Anirban Ghosh, Uttam Sinha Mahapatra, Rajat K Chaudhuri, Sudip Chattopadhyay
Published Online: Feb 05 2016
DOI:10.1002/wcms.1248

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Phosphorene: what can we know from computations?

Overview
Zhen Zhou, Xu Zhang, Yu Jing
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
Clemence Corminboeuf, Michelle L. Coote, Ganna Gryn'ova
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
F. M. Peeters, S. K. Singh, O. Leenaerts, H. Sahin
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
Stefan Grimme, Lars Goerigk
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
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