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 new mathematical “shortcut” is speeding up molecular absorption calculations by a factor of five, so simulations that used to take 10 to 15 hours to compute can now be done in approximately 2.5 ...

In this video, the Microsoft Quantum Team describes how Quantum computers have the potential to solve the world’s hardest computational problems and alter the economic, industrial, academic, and ...

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

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 ...

Current and former researchers with the Engineer Research and Development Center celebrated the publication of their fourth book in a series on computational chemistry this month. The editors tapped ...

The field of computational chemistry involves the quantitative treatment of the quantum and classical depiction of atoms and molecules. The first part of the class will involve the quantum chemistry ...

With the rapid advancements in computer technology and bioinformatics, the prediction of protein-ligand binding sites has ...