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
- Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications
- Hydrogen bond design principles
Advanced Reviews
- Extended tight‐binding quantum chemistry methods
- Theoretical study of excitation energy transfer and nonlinear spectroscopy of photosynthetic light‐harvesting complexes using the nonperturbative reduced dynamics method
Focus Articles
- Molecular modeling of organic redox‐active battery materials
- Advances in the prediction of mouse liver microsomal studies: From machine learning to deep learning
Software Focus
- TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
- ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data
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
Qiming Sun,Timothy C. Berkelbach,Nick S. Blunt,George H. Booth,Sheng Guo,Zhendong Li,Junzi Liu,James D. McClain,Elvira R. Sayfutyarova,Sandeep Sharma,Sebastian Wouters,Garnet Kin‐Lic Chan
Energy decomposition analysis
Advanced Review
Gernot Frenking,Diego M. Andrada,Moritz von Hopffgarten,Lili Zhao