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WIREs Comput Mol Sci
Impact Factor: 16.778
Wiley Interdisciplinary Reviews:
WIREs Computational Molecular Science
Volume 11 Issue 2 (March 2021)
Page 0 - 0

Cover Images

Cover Image, Volume 11, Issue 2
Published Online: Feb 19 2021
DOI: 10.1002/wcms.1522
The cover image is based on the Overview Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications by Jing Shang, Xiao Tang, and Liangzhi Kou., https://doi.org/10.1002/wcms.1496.
Abstract Full article on Wiley Online Library:   HTML | PDF
Cover Image, Volume 11, Issue 2
Published Online: Feb 19 2021
DOI: 10.1002/wcms.1523
The cover image is based on the Software Focus TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics by Stefan Seritan et al., https://doi.org/10.1002/wcms.1494.
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications
Published Online: Aug 03 2020
DOI: 10.1002/wcms.1496
Two‐dimensional layered ferroelectrics and their applications in physical and chemical reactions. Four research perspectives are presented including ferroelectric controlled magnetism, electric behaviors, water splitting and gas sensor, with the reversible polarization being shown in the center.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient
Published Online: Aug 24 2020
DOI: 10.1002/wcms.1497
We review the developments of NCI since its introduction 10 years ago paying attention to the identification, analysis and quantification of noncovalent interactions in a wide variety of systems, from proteins to molecular crystals.
Abstract Full article on Wiley Online Library:   HTML | PDF
Extended tight‐binding quantum chemistry methods
Published Online: Aug 09 2020
DOI: 10.1002/wcms.1493
The geometry, frequency, and noncovalent interaction parametrization of the extended tight binding Hamiltonian provides an essential tool for computational modeling, most prominently to explore the potential energy landscape in multilevel modeling workflows.
Abstract Full article on Wiley Online Library:   HTML | PDF
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data
Published Online: Jul 31 2020
DOI: 10.1002/wcms.1491
The QCArchive project of the Molecular Sciences Software Institute.
Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles dynamics of photoexcited molecules and materials towards a quantum description
Published Online: Jul 20 2020
DOI: 10.1002/wcms.1492
Typical quantum dynamic evolution of electronic and nuclear degrees of freedom upon photoexcitation.
Abstract Full article on Wiley Online Library:   HTML | PDF

Focus Article

Molecular modeling of organic redox‐active battery materials
Published Online: Jul 26 2020
DOI: 10.1002/wcms.1495
Computational chemistry offers a set of tools for atomic‐scale simulations of electrochemical properties of organic redox‐active materials. Molecular modeling is used in the development of next‐generation organic battery materials for mobile and stationary applications.
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
Published Online: Jul 26 2020
DOI: 10.1002/wcms.1494
TeraChem is a quantum chemistry package designed from the ground up for graphical processing units, providing fast on‐the‐fly electronic structure calculations for workflows such as molecular dynamics, geometry optimization, and coarse‐grained fragment approaches.
Abstract Full article on Wiley Online Library:   HTML | PDF

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