Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures ...

Currently employed computational methods to simulate materials and their mechanical behavior are based on molecular dynamics ...

A deep learning package for many-body potential energy representation and molecular dynamics ...

Permissively licensed cross-platform tools that provide applications for computational chemistry, materials science, and related areas.

We are pleased to introduce the collection Frontiers in Chemistry – Theoretical and Computational Chemistry Editor’s Pick ...

QDX proudly announces that the team led by its co-founder, Associate Professor Giuseppe Barca, has been honoured with the 2024 ACM Gordon Bell Prize, often ...

Having access to the latest versions of a broad range of software is vital if computational chemistry groups are to be at the cutting edge of research and development. Add to this the fact that ...

A new method can improve treatment for patients with chronic myeloid leukemia by predicting which medication will be most ...

Nobel Prize in Chemistry highlights AI-driven breakthroughs in computational protein design and structure prediction. Tools ...

A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has developed a new computational ...

The capability and importance of computational methods in organic chemistry is steadily increasing. This Review provides an overview of computational methods for the design of asymmetric catalysts ...