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, ...

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

Researchers in the Nanoscience Center at the University of Jyväskylä, Finland, have developed a pioneering computational ...

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

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 ...

Hydrogen peroxide is widely used but energy-intensive to produce. A new machine-learning framework helps find catalysts that ...

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 ...

Researchers in the Nanoscience Center at the University of Jyväskylä, Finland, have developed a pioneering computational ...