Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving the way for the development of machine learning tools that can accurately ...

In addition to an interest in computer modeling and statistical analysis methods, a career in computational chemistry requires patience, logical thinking, and attention to detail. “People skills” are ...

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 ...

This graduate course is an introduction to computational complexity. Computational complexity studies the limits and capabilities of efficient computation, as well as tradeoffs between different ...

Kolmogorov complexity uses computer science to measure the amount of information (or randomness) contained in finite objects. In addition to being interesting philosophically, Kolmogorov complexity ...

Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or ...