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WIREs Comput Mol Sci
Impact Factor: 16.778

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Wiley Interdisciplinary Reviews:
WIREs Computational Molecular Science
Volume 10 Issue 5 (September 2020)
Page 0 - 0

Overview

Computational predictions of two‐dimensional anode materials of metal‐ion batteries
Published Online: Mar 18 2020
DOI: 10.1002/wcms.1473
Theoretical design and prediction of various two‐dimensional materials as anodes in metal‐ion batteries. Here, TM, transition metal and MG, main group.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory
Published Online: May 11 2020
DOI: 10.1002/wcms.1480
The local vibrational mode theory of Konkoli–Cremer—an innovative and exquisite way of extracting chemical information from vibrational spectra.
Abstract Full article on Wiley Online Library:   HTML | PDF
Machine‐learning scoring functions for structure‐based drug lead optimization
Published Online: Feb 05 2020
DOI: 10.1002/wcms.1465
Classical scoring functions based on linear regression do not increase their predictive accuracy with more training data, whereas machine‐learning scoring functions do.
Abstract Full article on Wiley Online Library:   HTML | PDF
Coupled cluster theory in the condensed phase within the singles‐T density scheme for the environment response
Published Online: Jan 22 2020
DOI: 10.1002/wcms.1463
Coupled cluster (CC) theory in condensed phase with the perturbation theory energy and singles‐T density (PTES) scheme for the environment response is reviewed. The CC‐PTES approach includes the mutual polarization of the CC density and the environment at a computational cost virtually identical to that of in vacuo CC. The equations for ground and excited state properties are presented, and selected applications of the method are discussed.
Abstract Full article on Wiley Online Library:   HTML | PDF
Generalized Kohn‐Sham energy decomposition analysis and its applications
Published Online: Jan 13 2020
DOI: 10.1002/wcms.1460
Generalized Kohn‐Sham energy decomposition analysis (GKS‐EDA) scheme can perform analyses for various molecular interactions with restricted, restricted‐open or unrestricted types of KS orbitals.
Abstract Full article on Wiley Online Library:   HTML | PDF

Focus Article

Computational studies of DNA repair: Insights into the function of monofunctional DNA glycosylases in the base excision repair pathway
Published Online: Mar 15 2020
DOI: 10.1002/wcms.1471
Computational chemistry has provided many key molecular level insights into the repair of damaged DNA by monofunctional DNA glycosylases, the first enzymes to function in the base excision repair pathway that targets non‐bulky nucleobase modifications.
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
Published Online: Dec 11 2019
DOI: 10.1002/wcms.1457
With a high degree of code vectorization and parallelization, the VeloxChem program provides a powerful tool to calculate absorptive and dispersive parts of real and complex linear response functions at the level of Kohn–Sham density functional theory, also allowing for a treatment of ultra‐short light pulses.
Abstract Full article on Wiley Online Library:   HTML | PDF

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