A computational method accurately predicts the optimal ligand for a photochemical palladium catalyst, enabling new radical ...

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

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

In an advance they consider a breakthrough in computational chemistry research, chemical engineers have developed a model of how catalytic reactions work at the atomic scale. This understanding could ...

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

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, ...