WIREs Comput Mol Sci
WIREs Computational Molecular Science
- An important new forum to promote cross-disciplinary research on the applications of theoretical chemistry and computer programming to chemical and biological problems
- An authoritative, encyclopedic resource addressing key topics from the perspectives of computational chemistry, biochemistry, materials science, chemical biology, systems biology, and biophysics
- Free or low cost access in developing countries through Research4Life
- Indexed by the Web of Science Group (formerly ISI), Chemical Abstracts Service, Scopus, ChemWeb, CAB Abstracts, and ProQuest
Latest Articles
Opinions
- Making machine learning a useful tool in the accelerated discovery of transition metal complexes
- Advances and challenges in deep generative models for de novo molecule generation
Overviews
- Toxicity prediction based on artificial intelligence: A multidisciplinary overview
- Aromaticity of nucleic acid bases
Advanced Reviews
- Mechanisms beyond energetics revealed by multiscale kinetic modeling of 2D‐material growth and nanocatalysis
- Gaussian accelerated molecular dynamics: Principles and applications
Focus Articles
- Molecular diatomic spectroscopy data
- Selectivity in organocatalysis—From qualitative to quantitative predictive models
Software Focus
- QChASM: Quantum chemistry automation and structure manipulation
- TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
Editorial Commentaries
Featured Collection:
Top Ten WCMS Articles
Software update: the ORCA program system, version 4.0
Software Focus
Frank Neese
Quantum‐mechanical condensed matter simulations with CRYSTAL
Software Focus
Roberto Dovesi,Alessandro Erba,Roberto Orlando,Claudio M. Zicovich‐Wilson,Bartolomeo Civalleri,Lorenzo Maschio,Michel Rérat,Silvia Casassa,Jacopo Baima,Simone Salustro,Bernard Kirtman
PySCF: the Python‐based simulations of chemistry framework
Software Focus
Garnet Kin‐Lic Chan,Sebastian Wouters,Sandeep Sharma,Elvira R. Sayfutyarova,James D. McClain,Junzi Liu,Zhendong Li,Sheng Guo,George H. Booth,Nick S. Blunt,Timothy C. Berkelbach,Qiming Sun
Energy decomposition analysis
Advanced Review
Gernot Frenking,Diego M. Andrada,Moritz von Hopffgarten,Lili Zhao