A diverse group of computational chemists is encouraging the research community to embrace a sustainable software ecosystem. That’s the message behind a recent perspective article published in the ...

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, ...

On Wednesday, the Nobel Committee announced that it had awarded the Nobel Prize in chemistry to researchers who pioneered major breakthroughs in computational chemistry. These include two researchers ...

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. Some computing challenges are so big that it's necessary to go ...

Researchers are finding ways to speed up the pace of computational chemistry through cloud computing. (Illustration by Nathan Johnson / Pacific Northwest National Laboratory) A team led by researchers ...

Computing hasn’t changed fundamentally since the advent of the abacus 4,500 years ago. But that could change imminently as the world ushers in the quantum computer, a radically new type of computing ...

Discover how Optibrium is transforming early-stage drug discovery through AI-powered software, generative chemistry, and 3D modelling. In this interview, Matt Segall, CEO at Optibrium, shares insights ...

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 ...

Although much of its discovery process is descriptive and qualitative, chemistry is fundamentally a quantitative science. It serves a wide range of human needs, activities, and concerns. The ...

Theoretical and computational chemistry unites quantum mechanics, statistical mechanics and algorithmic innovation to predict and rationalise the behaviour of atoms, molecules and materials. At its ...