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WIREs Comput Mol Sci
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Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 8 Issue 6 (November/December 2018)
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Cover Image, Volume 8, Issue 6
Published Online: Oct 12 2018
DOI: 10.1002/wcms.1400
The cover image is based on the Advanced Review Nonadiabatic dynamics: The SHARC approach by Sebastian Mai et al., DOI: 1002/wcms.1370. Illustration Credit: S. Mai, P. Marquetand and L. González.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Essentials of de novo protein design: Methods and applications
Published Online: Jul 17 2018
DOI: 10.1002/wcms.1374
Major advances in computational design of protein structures from scratch with atomic‐level accuracy and tailored to bind specific targets.
Abstract Full article on Wiley Online Library:   HTML | PDF
Explicitly correlated local coupled‐cluster methods using pair natural orbitals
Published Online: Jul 11 2018
DOI: 10.1002/wcms.1371
Speedup for the PNO‐LCCSD(T)‐F12 calculation of the shown molecule relative to 60 CPU cores.
Abstract Full article on Wiley Online Library:   HTML | PDF
Ion effect on the dynamics of water hydrogen bonding network: A theoretical and computational spectroscopy point of view
Published Online: Jun 06 2018
DOI: 10.1002/wcms.1373
Water dances with different steps in electrolyte solutions from the views of various spectroscopies. There are still some debates on how ions affect the dynamics of water. Molecular simulations are applied to reveal the underlying physics in these signal at molecule level, and to understand the controversies.
Abstract Full article on Wiley Online Library:   HTML | PDF
Microkinetic modeling in homogeneous catalysis
Published Online: Jun 01 2018
DOI: 10.1002/wcms.1372
Microkinetics is a low cost tool bringing a large added value to homogeneous catalysis by introduction of concentration effects.
Abstract Full article on Wiley Online Library:   HTML | PDF
Nonadiabatic dynamics: The SHARC approach
Published Online: May 09 2018
DOI: 10.1002/wcms.1370
We review the current status of the SHARC (Surface Hopping including ARbitrary Couplings) approach for nonadiabatic dynamics simulations.
Abstract Full article on Wiley Online Library:   HTML | PDF

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