Computational chemistry and molecular modeling form the backbone of modern theoretical and applied chemical science. These fields utilise advanced quantum mechanical methods and simulation techniques ...

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

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, ...

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, ...

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 ...

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 ...

Develop an in-demand skill set combining a technical understanding of chemistry with expertise in computers and computation. Support advancements in any branch of chemistry. Explore rapidly expanding ...

Quantinuum was formed in 2021 by the merger of Honeywell Quantum Solutions (quantum hardware) and Cambridge Quantum Computing (quantum software). Quantinuum has released InQuanto, a python-based ...

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 ...