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WIREs Comput Mol Sci

Electronic Structure Theory

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High‐throughput computational screening of layered and two‐dimensional materials

Overview
Xu Zhang, An Chen, Zhen Zhou
Published Online: Jul 24 2018
DOI:10.1002/wcms.1385

Abstract Full article on Wiley Online Library:   HTML | PDF
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond

Advanced Review
Toni M. Maier, Alexei V. Arbuznikov, Martin Kaupp
Published Online: Jul 20 2018
DOI:10.1002/wcms.1378

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials

Overview
Jun Zhao, Zheng‐Hang Qi, Yong Xu, Jun Dai, Xiao Cheng Zeng, Wanlin Guo, Jing Ma
Published Online: Jul 20 2018
DOI:10.1002/wcms.1387

Abstract Full article on Wiley Online Library:   HTML | PDF
Explicitly correlated local coupled‐cluster methods using pair natural orbitals

Advanced Review
Qianli Ma, Hans‐Joachim Werner
Published Online: Jul 11 2018
DOI:10.1002/wcms.1371

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method

Advanced Review
Mario Motta, Shiwei Zhang
Published Online: May 25 2018
DOI:10.1002/wcms.1364

Abstract Full article on Wiley Online Library:   HTML | PDF
Material descriptors for photocatalyst/catalyst design

Advanced Review
Xijun Wang, Guozhen Zhang, Li Yang, Edward Sharman, Jun Jiang
Published Online: May 08 2018
DOI:10.1002/wcms.1369

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum‐mechanical condensed matter simulations with CRYSTAL

Software Focus
Roberto Dovesi, Alessandro Erba, Roberto Orlando, Claudio M. Zicovich‐Wilson, Bartolomeo Civalleri, Lorenzo Maschio, Michel Rérat, Silvia Casassa, Jacopo Baima, Simone Salustro, Bernard Kirtman
Published Online: Mar 04 2018
DOI:10.1002/wcms.1360

Abstract Full article on Wiley Online Library:   HTML | PDF
Periodic and fragment models based on the local correlation approach

Advanced Review
Denis Usvyat, Lorenzo Maschio, Martin Schütz
Published Online: Jan 17 2018
DOI:10.1002/wcms.1357

Abstract Full article on Wiley Online Library:   HTML | PDF
The GW approximation: content, successes and limitations

Advanced Review
Lucia Reining
Published Online: Dec 27 2017
DOI:10.1002/wcms.1344

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational challenges in Astrochemistry

Advanced Review
Malgorzata Biczysko, Julien Bloino, Cristina Puzzarini
Published Online: Nov 23 2017
DOI:10.1002/wcms.1349

Abstract Full article on Wiley Online Library:   HTML | PDF
Energy decomposition analysis

Advanced Review
Lili Zhao, Moritz von Hopffgarten, Diego M. Andrada, Gernot Frenking
Published Online: Nov 10 2017
DOI:10.1002/wcms.1345

Abstract Full article on Wiley Online Library:   HTML | PDF
Real‐time time‐dependent electronic structure theory

Advanced Review
Joshua J. Goings, Patrick J. Lestrange, Xiaosong Li
Published Online: Sep 28 2017
DOI:10.1002/wcms.1341

Abstract Full article on Wiley Online Library:   HTML | PDF
P y SCF: the Python‐based simulations of chemistry framework

Software Focus
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James D. McClain, Elvira R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters, Garnet Kin‐Lic Chan
Published Online: Sep 28 2017
DOI:10.1002/wcms.1340

Abstract Full article on Wiley Online Library:   HTML | PDF
BAGEL : Brilliantly Advanced General Electronic‐structure Library

Software Focus
Toru Shiozaki
Published Online: Aug 29 2017
DOI:10.1002/wcms.1331

Abstract Full article on Wiley Online Library:   HTML | PDF
Software update: the ORCA program system, version 4.0

Software Focus
Frank Neese
Published Online: Jul 17 2017
DOI:10.1002/wcms.1327

Abstract Full article on Wiley Online Library:   HTML | PDF
The fragment molecular orbital method: theoretical development, implementation in GAMESS , and applications

Advanced Review
Dmitri G. Fedorov
Published Online: Jun 20 2017
DOI:10.1002/wcms.1322

Abstract Full article on Wiley Online Library:   HTML | PDF
The divide–expand–consolidate coupled cluster scheme

Advanced Review
Thomas Kjærgaard, Pablo Baudin, Dmytro Bykov, Kasper Kristensen, Poul Jørgensen
Published Online: Jun 05 2017
DOI:10.1002/wcms.1319

Abstract Full article on Wiley Online Library:   HTML | PDF
Prospects of spintronics based on 2D materials

Advanced Review
Yuan Ping Feng, Lei Shen, Ming Yang, Aizhu Wang, Minggang Zeng, Qingyun Wu, Sandhya Chintalapati, Ching‐Ray Chang
Published Online: Apr 21 2017
DOI:10.1002/wcms.1313

Abstract Full article on Wiley Online Library:   HTML | PDF
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?

Advanced Review
Adam W. Duster, Chun‐Hung Wang, Christina M. Garza, Danielle E. Miller, Hai Lin
Published Online: Apr 17 2017
DOI:10.1002/wcms.1310

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational design of two‐dimensional topological materials

Advanced Review
Z. F. Wang, Kyung‐Hwan Jin, Feng Liu
Published Online: Mar 23 2017
DOI:10.1002/wcms.1304

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials

Advanced Review
Jin‐Ho Choi, Ping Cui, Wei Chen, Jun‐Hyung Cho, Zhenyu Zhang
Published Online: Feb 07 2017
DOI:10.1002/wcms.1300

Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure

Advanced Review
Johannes Hoja, Anthony M. Reilly, Alexandre Tkatchenko
Published Online: Dec 19 2016
DOI:10.1002/wcms.1294

Abstract Full article on Wiley Online Library:   HTML | PDF
Prediction of two‐dimensional materials by the global optimization approach

Overview
Teng Gu, Wei Luo, Hongjun Xiang
Published Online: Dec 16 2016
DOI:10.1002/wcms.1295

Abstract Full article on Wiley Online Library:   HTML | PDF
Challenges in large scale quantum mechanical calculations

Advanced Review
Laura E. Ratcliff, Stephan Mohr, Georg Huhs, Thierry Deutsch, Michel Masella, Luigi Genovese
Published Online: Nov 07 2016
DOI:10.1002/wcms.1290

Abstract Full article on Wiley Online Library:   HTML | PDF
Physics and chemistry of oxidation of two‐dimensional nanomaterials by molecular oxygen

Advanced Review
Gaoxue Wang, Ravindra Pandey, Shashi P. Karna
Published Online: Sep 07 2016
DOI:10.1002/wcms.1280

Abstract Full article on Wiley Online Library:   HTML | PDF
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

Overview
Sérgio Filipe Sousa, António J. M. Ribeiro, Rui P. P. Neves, Natércia F. Brás, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes, Maria João Ramos
Published Online: Sep 01 2016
DOI:10.1002/wcms.1281

Abstract Full article on Wiley Online Library:   HTML | PDF
The XYG3 type of doubly hybrid density functionals

Advanced Review
Neil Qiang Su, Xin Xu
Published Online: Jul 15 2016
DOI:10.1002/wcms.1274

Abstract Full article on Wiley Online Library:   HTML | PDF
Calculations of magnetically induced current densities: theory and applications

Advanced Review
Dage Sundholm, Heike Fliegl, Raphael J.F. Berger
Published Online: Jun 13 2016
DOI:10.1002/wcms.1270

Abstract Full article on Wiley Online Library:   HTML | PDF
In silico engineering of graphene‐based van der Waals heterostructured nanohybrids for electronics and energy applications

Advanced Review
Aijun Du
Published Online: May 26 2016
DOI:10.1002/wcms.1266

Abstract Full article on Wiley Online Library:   HTML | PDF
GW method and Bethe–Salpeter equation for calculating electronic excitations

Advanced Review
Xia Leng, Fan Jin, Min Wei, Yuchen Ma
Published Online: May 05 2016
DOI:10.1002/wcms.1265

Abstract Full article on Wiley Online Library:   HTML | PDF
Adaptive quantum mechanics/molecular mechanics methods

Advanced Review
Min Zheng, Mark P. Waller
Published Online: Apr 28 2016
DOI:10.1002/wcms.1255

Abstract Full article on Wiley Online Library:   HTML | PDF
The Baldwin rules: revised and extended

Advanced Review
Kerry Gilmore, Rana K. Mohamed, Igor V. Alabugin
Published Online: Apr 27 2016
DOI:10.1002/wcms.1261

Abstract Full article on Wiley Online Library:   HTML | PDF
The uniform electron gas

Advanced Review
Pierre‐François Loos, Peter M. W. Gill
Published Online: Apr 22 2016
DOI:10.1002/wcms.1257

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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
Theresa Sperger, Henry C. Fisher, Franziska Schoenebeck
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
Sudip Chattopadhyay, Rajat K Chaudhuri, Uttam Sinha Mahapatra, Anirban Ghosh, Suvonil Sinha Ray
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
Ziqi Tian, Sheng Dai, De‐en Jiang
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
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
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
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
Polarizable continuum model

Advanced Review
Benedetta Mennucci
Published Online: Jan 17 2012
DOI:10.1002/wcms.1086

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
Car–Parrinello molecular dynamics

Advanced Review
Jürg Hutter
Published Online: Sep 15 2011
DOI:10.1002/wcms.90

Abstract Full article on Wiley Online Library:   HTML | PDF
Symmetry‐adapted perturbation theory of intermolecular forces

Overview
Krzysztof Szalewicz
Published Online: Aug 30 2011
DOI:10.1002/wcms.86

Abstract Full article on Wiley Online Library:   HTML | PDF
Coupled‐cluster theory and its equation‐of‐motion extensions

Overview
Rodney J. Bartlett
Published Online: Jul 25 2011
DOI:10.1002/wcms.76

Abstract Full article on Wiley Online Library:   HTML | PDF
Wavefunction methods for noncovalent interactions

Advanced Review
Edward G. Hohenstein, C. David Sherrill
Published Online: Jul 15 2011
DOI:10.1002/wcms.84

Abstract Full article on Wiley Online Library:   HTML | PDF
The ONIOM method: its foundation and applications to metalloenzymes and photobiology

Advanced Review
Lung Wa Chung, Hajime Hirao, Xin Li, Keiji Morokuma
Published Online: Jul 13 2011
DOI:10.1002/wcms.85

Abstract Full article on Wiley Online Library:   HTML | PDF
Anharmonic molecular force fields

Advanced Review
Attila G. Császár
Published Online: Jul 12 2011
DOI:10.1002/wcms.75

Abstract Full article on Wiley Online Library:   HTML | PDF
Multi‐electron integrals

Advanced Review
Simen Reine, Trygve Helgaker, Roland Lindh
Published Online: Jul 06 2011
DOI:10.1002/wcms.78

Abstract Full article on Wiley Online Library:   HTML | PDF
Circular dichroism: electronic

Advanced Review
Ingolf Warnke, Filipp Furche
Published Online: Jul 05 2011
DOI:10.1002/wcms.55

Abstract Full article on Wiley Online Library:   HTML | PDF
G n theory

Advanced Review
Larry A. Curtiss, Paul C. Redfern, Krishnan Raghavachari
Published Online: Jun 20 2011
DOI:10.1002/wcms.59

Abstract Full article on Wiley Online Library:   HTML | PDF
Relativistic Douglas–Kroll–Hess theory

Advanced Review
Markus Reiher
Published Online: Jun 14 2011
DOI:10.1002/wcms.67

Abstract Full article on Wiley Online Library:   HTML | PDF
Explicitly correlated electronic structure theory from R12/F12 ansätze

Overview
Seiichiro Ten‐no, Jozef Noga
Published Online: May 26 2011
DOI:10.1002/wcms.68

Abstract Full article on Wiley Online Library:   HTML | PDF
Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

Advanced Review
Dieter Cremer
Published Online: May 11 2011
DOI:10.1002/wcms.58

Abstract Full article on Wiley Online Library:   HTML | PDF
Reaction path Hamiltonian and the unified reaction valley approach

Advanced Review
Elfi Kraka
Published Online: May 06 2011
DOI:10.1002/wcms.65

Abstract Full article on Wiley Online Library:   HTML | PDF
Geometry optimization

Advanced Review
H. Bernhard Schlegel
Published Online: May 04 2011
DOI:10.1002/wcms.34

Abstract Full article on Wiley Online Library:   HTML | PDF
Vibrational circular dichroism

Advanced Review
Gábor Magyarfalvi, György Tarczay, Elemér Vass
Published Online: Apr 11 2011
DOI:10.1002/wcms.39

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum Monte Carlo methods

Advanced Review
Arne Lüchow
Published Online: Apr 11 2011
DOI:10.1002/wcms.40

Abstract Full article on Wiley Online Library:   HTML | PDF
Green's function methods for calculating ionization potentials, electron affinities, and excitation energies

Overview
David Danovich
Published Online: Apr 11 2011
DOI:10.1002/wcms.38

Abstract Full article on Wiley Online Library:   HTML | PDF
Density functional theory with London dispersion corrections

Advanced Review
Stefan Grimme
Published Online: Mar 16 2011
DOI:10.1002/wcms.30

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

Advanced Review
Donald H. Aue
Published Online: Mar 10 2011
DOI:10.1002/wcms.12

Abstract Full article on Wiley Online Library:   HTML | PDF
Pseudopotentials and modelpotentials

Overview
Xiaoyan Cao, Michael Dolg
Published Online: Feb 18 2011
DOI:10.1002/wcms.28

Abstract Full article on Wiley Online Library:   HTML | PDF
The Cope rearrangement—the first born of a great family

Advanced Review
Nicole Graulich
Published Online: Jan 21 2011
DOI:10.1002/wcms.17

Abstract Full article on Wiley Online Library:   HTML | PDF
The empirical valence bond model: theory and applications

Overview
Shina C. L. Kamerlin, Arieh Warshel
Published Online: Jan 21 2011
DOI:10.1002/wcms.10

Abstract Full article on Wiley Online Library:   HTML | PDF
Organocatalysis: Cinchona catalysts

Overview
Tommaso Marcelli
Published Online: Jan 21 2011
DOI:10.1002/wcms.2

Abstract Full article on Wiley Online Library:   HTML | PDF
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