Computational chemistry encompasses the simulation and theoretical modelling of chemical systems, providing insights into reaction dynamics, electronic structure, and molecular interactions. Density ...

A computational method accurately predicts the optimal ligand for a photochemical palladium catalyst, enabling new radical reactions of alkyl ketones. Ketones are common components in many organic ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, ...

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

Because ketones are widespread in organic molecules, chemists are eager to develop new reactions that use them to form ...

A Case Western Reserve University researcher, Shane Parker, has been awarded a $650,000 early career grant from the National Science Foundation to further his work in computational chemistry. Parker, ...

UD Professor Jodi Hadden-Perilla to use NSF Award for virus studies, assistive technology for the blind, crochet for all Viruses are a strange lot indeed. They possess baffling adaptive abilities, ...

As soon as you enter Schrödinger’s headquarters, on the 24th floor of a building in New York City’s Times Square, the company’s association with chemistry and physics is evident. Rooms are named after ...

The researchers hope that their pioneering work to democratize computational chemistry research will inspire similar initiatives across the natural sciences. Credit: Liu Group The researchers hope ...