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WIREs Comput Mol Sci

Structure and Mechanism

Listings: 1-10   11-20   21-30   31-40   more...
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

Advanced Review: Advanced Review
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

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