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 ...

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of ...

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

Understanding how molecules interact with metal surfaces is fundamental to catalysis and surface chemistry. However, traditional computational methods face a trade-off: achieving high accuracy often ...

RFdiffusion2, RFdiffusion3, and Riff-Diff each solve different structural problems in computational enzyme design ...

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 process of discovering and designing new chemicals has always been arduous—Sijia Dong wants to change that. As an ...

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 ...

Atlanta, Nov. 21, 2024 – ACM, the Association for Computing Machinery, named an eight-member team drawn from Australian and American institutions as the winner of the 2024 ACM Gordon Bell Prize for ...

Computational biology expert Nadia Lanman helps cancer researchers find solutions in massive datasets generated through ...

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