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WIREs Comput Mol Sci
Impact Factor: 14.016
Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 7 Issue 3 (May/June 2017)
Page 0 - 0

Cover Image

Cover Image, Volume 7, Issue 3
Published Online: Apr 12 2017
DOI: 10.1002/wcms.1317
The cover image, by Bin Zhao and Hua Guo, is based on the Advanced Review State‐to‐state quantum reactive scattering in four‐atom systems, DOI: 10.1002/wcms.1301.
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Hypercoordinate iodine( III ) promoted reactions and catalysis: an update on current mechanistic understanding
Published Online: Jan 20 2017
DOI: 10.1002/wcms.1299
Computational studies for gaining insights on the structure and reactivity of hypercoordinate iodine reagents.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Computational protein structure refinement: almost there, yet still so far to go
Published Online: Mar 28 2017
DOI: 10.1002/wcms.1307
Protein structure refinement to improve a template‐based model (green) toward the native structure (red) continues to be a challenging computational problem.
Abstract Full article on Wiley Online Library:   HTML | PDF
Nonadiabatic charge dynamics in novel solar cell materials
Published Online: Mar 23 2017
DOI: 10.1002/wcms.1305
Photo‐induced charge separation via either electron or hole transfer, followed by interfacial electron‐hole recombination.
Abstract Full article on Wiley Online Library:   HTML | PDF
State‐to‐state quantum reactive scattering in four‐atom systems
Published Online: Feb 09 2017
DOI: 10.1002/wcms.1301
Sudden vector projection (SVP) values of the projections of reactant and product normal mode vectors onto the reaction coordinate at the transition state for the prototypical H + H2O ↔ H2 + OH reaction and its calculated differential cross section (DCS).
Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials
Published Online: Feb 07 2017
DOI: 10.1002/wcms.1300
Van der Waals epitaxy of two‐dimensional materials and heterostructures.
Abstract Full article on Wiley Online Library:   HTML | PDF

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