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WIREs Comput Mol Sci
Impact Factor: 16.778

Molecular Structures

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Wavefunction methods for the accurate characterization of water clusters

Advanced Review
J. Coleman Howard, Gregory S. Tschumper
Published Online: Sep 04 2013
DOI:10.1002/wcms.1168

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
Compliance constants: are they of any real use?

Opinion
Jon Baker
Published Online: Jul 19 2013
DOI:10.1002/wcms.1155

Abstract Full article on Wiley Online Library:   HTML | PDF
Spin‐forbidden reactions: computational insight into mechanisms and kinetics

Advanced Review
Jeremy N. Harvey
Published Online: Jun 06 2013
DOI:10.1002/wcms.1154

Abstract Full article on Wiley Online Library:   HTML | PDF
Elementary electron transfer reactions: from basic concepts to recent computational advances

Overview
Raffaele Borrelli, Andrea Peluso
Published Online: Mar 18 2013
DOI:10.1002/wcms.1147

Abstract Full article on Wiley Online Library:   HTML | PDF
Tautomerism in nucleic acid bases and base pairs: a brief overview

Overview
Manoj K. Shukla, Jerzy Leszczynski
Published Online: Feb 22 2013
DOI:10.1002/wcms.1145

Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding the dynamics behind photoisomerization of light‐driven molecular rotary motors

Overview
Michael Filatov
Published Online: Dec 19 2012
DOI:10.1002/wcms.1135

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

Advanced Review
Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
Published Online: Sep 13 2012
DOI:10.1002/wcms.1115

Abstract Full article on Wiley Online Library:   HTML | PDF
Structure–reactivity relationships for aromatic molecules: electrostatic potentials at nuclei and electrophile affinity indices

Advanced Review
Boris Galabov, Sonia Ilieva, Gergana Koleva, Wesley D. Allen, Henry F. Schaefer III, Paul von R. Schleyer
Published Online: Aug 08 2012
DOI:10.1002/wcms.1112

Abstract Full article on Wiley Online Library:   HTML | PDF
σ‐Holes

Overview
Timothy Clark
Published Online: Aug 08 2012
DOI:10.1002/wcms.1113

Abstract Full article on Wiley Online Library:   HTML | PDF
Electron transport and optical properties of curved aromatics

Overview
Laura Zoppi, Jay S. Siegel, Kim K. Baldridge
Published Online: Jul 12 2012
DOI:10.1002/wcms.1107

Abstract Full article on Wiley Online Library:   HTML | PDF
Determination of enthalpies (‘Heats’) of formation

Advanced Review
Donald W. Rogers, Andreas A. Zavitsas, Nikita Matsunaga
Published Online: Jul 10 2012
DOI:10.1002/wcms.1109

Abstract Full article on Wiley Online Library:   HTML | PDF
Mechanical properties of silicon nanowires

Overview
Al'ona Furmanchuk, Olexandr Isayev, Tandabany C. Dinadayalane, Danuta Leszczynska, Jerzy Leszczynski
Published Online: Jun 22 2012
DOI:10.1002/wcms.1108

Abstract Full article on Wiley Online Library:   HTML | PDF
Transition metal catalysis by density functional theory and density functional theory/molecular mechanics

Overview
W. M. C. Sameera, Feliu Maseras
Published Online: Jan 17 2012
DOI:10.1002/wcms.1092

Abstract Full article on Wiley Online Library:   HTML | PDF
π‐Conjugation

Overview
Begoña Milián‐Medina, Johannes Gierschner
Published Online: Nov 16 2011
DOI:10.1002/wcms.95

Abstract Full article on Wiley Online Library:   HTML | PDF
Polyarene anions: interplay between theory and experiment

Advanced Review
David Eisenberg, Roy Shenhar
Published Online: Sep 15 2011
DOI:10.1002/wcms.88

Abstract Full article on Wiley Online Library:   HTML | PDF
Spin–orbit coupling and intersystem crossing in molecules

Advanced Review
Christel M. Marian
Published Online: Jul 22 2011
DOI:10.1002/wcms.83

Abstract Full article on Wiley Online Library:   HTML | PDF
Mechanisms of branch formation in metal‐catalyzed ethene polymerization

Advanced Review
Peter H. M. Budzelaar
Published Online: Jul 05 2011
DOI:10.1002/wcms.79

Abstract Full article on Wiley Online Library:   HTML | PDF
Homodesmotic reactions for thermochemistry

Advanced Review
Steven E. Wheeler
Published Online: Jun 29 2011
DOI:10.1002/wcms.72

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

Advanced Review
Moritz von Hopffgarten, Gernot Frenking
Published Online: Jun 28 2011
DOI:10.1002/wcms.71

Abstract Full article on Wiley Online Library:   HTML | PDF
Natural bond orbital methods

Advanced Review
Eric D. Glendening, Clark R. Landis, Frank Weinhold
Published Online: Jun 20 2011
DOI:10.1002/wcms.51

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

Advanced Review
Bernd Hartke
Published Online: May 12 2011
DOI:10.1002/wcms.70

Abstract Full article on Wiley Online Library:   HTML | PDF
Carbodicarbenes—divalent carbon(0) compounds exhibiting carbon–carbon donor–acceptor bonds

Overview
Gernot Frenking, Ralf Tonner
Published Online: May 10 2011
DOI:10.1002/wcms.53

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

Advanced Review
Evgeny Larionov, Hendrik Zipse
Published Online: Apr 15 2011
DOI:10.1002/wcms.48

Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles prediction of acidities in the gas and solution phase

Overview
Junming Ho, Michelle L. Coote
Published Online: Mar 30 2011
DOI:10.1002/wcms.43

Abstract Full article on Wiley Online Library:   HTML | PDF
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