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WIREs Comput Mol Sci
Impact Factor: 8.127

Reaction Mechanisms and Catalysis

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Theoretical study of crystal phase effect in heterogeneous catalysis

Advanced Review
Jin‐Xun Liu, Wei‐Xue Li
Published Online: Jun 01 2016
DOI:10.1002/wcms.1267

Abstract Full article on Wiley Online Library:   HTML | PDF
Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation

Advanced Review
Àngels González‐Lafont, José M. Lluch
Published Online: May 31 2016
DOI:10.1002/wcms.1268

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
Rh chemistry through the eyes of theory

Overview
Urs Gellrich, Thorsten Koslowski
Published Online: Feb 25 2016
DOI:10.1002/wcms.1250

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
Challenges in computational organic chemistry

Opinion
Steven M. Bachrach
Published Online: Mar 05 2014
DOI:10.1002/wcms.1185

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
Understanding protein unfolding from molecular simulations

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

Abstract Full article on Wiley Online Library:   HTML | PDF
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