SMU Ph.D. student Juliana Antonio's quantum chemistry research reveals how to fine-tune proteins for biotechnology ...

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

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

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, ...

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, ...

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 ...

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, ...

The pH, or the acidity or alkalinity of an environment, has long been known to affect how efficiently catalysts drive key ...

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, ...

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 ...