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WIREs Comput Mol Sci
Impact Factor: 14.016

Structure and Mechanism

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The many faces of halogen bonding: a review of theoretical models and methods

Advanced Review
Lando P. Wolters, Patric Schyman, Mariela J. Pavan, William L. Jorgensen, F. Matthias Bickelhaupt, Sebastian Kozuch
Published Online: Jun 09 2014
DOI:10.1002/wcms.1189

Abstract Full article on Wiley Online Library:   HTML | PDF
Modern 2D QSAR for drug discovery

Advanced Review
Richard A. Lewis, David Wood
Published Online: Apr 25 2014
DOI:10.1002/wcms.1187

Abstract Full article on Wiley Online Library:   HTML | PDF
Subsystem density‐functional theory

Advanced Review
Christoph R. Jacob, Johannes Neugebauer
Published Online: Oct 09 2013
DOI:10.1002/wcms.1175

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
Enediynes, enyne‐allenes, their reactions, and beyond

Advanced Review
Elfi Kraka, Dieter Cremer
Published Online: Oct 08 2013
DOI:10.1002/wcms.1174

Abstract Full article on Wiley Online Library:   HTML | PDF
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
Density functional theory in materials science

Overview
Jörg Neugebauer, Tilmann Hickel
Published Online: Jan 08 2013
DOI:10.1002/wcms.1125

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
Characterization of pericyclic steps in the mechanisms of Gold(I) catalyzed rearrangement of alkynes

Overview
Adán González Pérez, Rosana Álvarez, Ángel R. de Lera
Published Online: Nov 12 2012
DOI:10.1002/wcms.1126

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
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
Understanding protein unfolding from molecular simulations

Advanced Review
Rudesh D. Toofanny, Valerie Daggett
Published Online: Jan 26 2012
DOI:10.1002/wcms.1088

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
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
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