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 ...

Researchers developed a machine-learning model that can predict the structures of transition states of chemical reactions in less than a second, with high accuracy. Their model could make it easier ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...

Professor Gherman’s research focuses on the computational modeling of bioinorganic chemistry. The principal goal of his research involves the application of computational chemistry methods to study ...

The Boston-based computational chemistry start-up Rowan Scientific has secured $2.1 million in preseed funding from investors including Pillar VC and AI Grant. The firm was formed last year by ...

Our department offers doctorate opportunities in a range of traditional research areas, including analytical, inorganic, organic, and physical chemistry, as well as biochemistry. Within these areas, ...

Every medication in your cabinet, every material in your phone's battery, and virtually every compound that makes modern life work started as a molecular guess, with scientists hypothesizing that a ...

The COVID-19 pandemic was an all-hands-on-deck event for scientists. Researchers of all stripes looked for ways they could help treat or stop the spread of the SARS-CoV-2 virus, and computational ...

This page outlines the 2022-23 degree requirements for Computational Biology. This page is not an official list of degree requirements. Adjustments may be required due to curriculum changes. Current ...

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...