Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Machine learning is transforming many scientific fields, including computational materials science. For about two decades, scientists have been using it to make accurate yet inexpensive calculations ...

Chemical reactions are the breaking and forming of chemical bonds, which are fundamental to the creation of new technologies. Inevitably, discovering and developing new chemical reactions is a ...

Researchers successfully formalized human-like chemical reasoning into a machine-interpretable framework to enhance automated ...

Researchers have used machine learning to create a model that simulates reactive processes in organic materials and conditions. Researchers from Carnegie Mellon University and Los Alamos National ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

A web application for use by experimental chemists created by us. Uploading a file calculated with commercially available software, and the electronic state can be analyzed. We are working on creating ...

Jessica Lin and Zhenqi (Pete) Shi from Genentech describe a novel machine learning approach to predicting retention times for ...

When NASA scientists opened the sample return canister from the OSIRIS-REx asteroid sample mission in late 2023, they found ...