Anna Piras, Christopher Ehlert, Ganna Gryn'ova
Published Online: Aug 05 2021
DOI: 10.1002/wcms.1569
The cover image is based on the Focus Article Sensing and sensitivity: Computational chemistry of graphene‐based sensors by Anna Piras, Christopher Ehlert, and Ganna Gryn'ova., https://doi.org/10.1002/wcms.1526.
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Efrén Pérez Santín, Raquel Rodríguez Solana, Mariano González García, María Del Mar García Suárez, Gerardo David Blanco Díaz, María Dolores Cima Cabal, José Manuel Moreno Rojas, José Ignacio López Sánchez
Published Online: Feb 01 2021
DOI: 10.1002/wcms.1516
Artificial Intelligence for Toxicological Predictions
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Jinan Wang, Pablo R. Arantes, Apurba Bhattarai, Rohaine V. Hsu, Shristi Pawnikar, Yu‐ming M. Huang, Giulia Palermo, Yinglong Miao
Published Online: Mar 01 2021
DOI: 10.1002/wcms.1521
Gaussian accelerated molecular dynamics (GaMD) and its applications to a wide range of biological systems.
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Huijun Jiang, Zhonghuai Hou
Published Online: Mar 01 2021
DOI: 10.1002/wcms.1524
Multi‐scale calculation and kinetic modeling revealing mechanism beyond energetics in complex chemical systems.
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Janus J. Eriksen, Jürgen Gauss
Published Online: Feb 27 2021
DOI: 10.1002/wcms.1525
Many‐Body Expanded Full Configuration Interaction (MBE‐FCI) as a generalizable, incremental approximation to exact diagonalization in electronic structure theory.
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Chenxi Guo, Xiaoyan Fu, Jun Long, Huan Li, Gangqiang Qin, Ang Cao, Huijuan Jing, Jianping Xiao
Published Online: Jan 05 2021
DOI: 10.1002/wcms.1514
We review the approach of Reaction Phase Diagram to elucidate reaction mechanism, activity, and selectivity variation over a set of catalysts, providing a guideline for the rational design of novel catalysts.
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José Peña‐Guerrero, Paul A. Nguewa, Alfonso T. García‐Sosa
Published Online: Jan 05 2021
DOI: 10.1002/wcms.1513
Machine learning (ML), artificial intelligence (AI), and data science techniques for drug design and neglected diseases.
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Anna Piras, Christopher Ehlert, Ganna Gryn'ova
Published Online: Mar 03 2021
DOI: 10.1002/wcms.1526
Graphene‐based materials are uniquely suited for electrochemical sensing of biological and environmental analytes. Computational modeling of adsorption complexes and their response properties is challenging yet vital for rationalizing and improving the sensing performance.
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Laura K. McKemmish
Published Online: Feb 25 2021
DOI: 10.1002/wcms.1520
The variety of diatomic spectroscopy data produced, modelled and used
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Mickaël Véril, Anthony Scemama, Michel Caffarel, Filippo Lipparini, Martial Boggio‐Pasqua, Denis Jacquemin, Pierre‐François Loos
Published Online: Feb 17 2021
DOI: 10.1002/wcms.1517
QUEST: a dataset of highly accurate excitation energies.
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Alistair J. Sterling, Stamatia Zavitsanou, Joseph Ford, Fernanda Duarte
Published Online: Feb 17 2021
DOI: 10.1002/wcms.1518
From back‐of‐the‐envelope sketches to machine learning models: A review of the role of computational chemistry and its evolution in the field of organocatalysis.
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