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 ...
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.
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 ...
We are pleased to introduce the collection Frontiers in Chemistry – Theoretical and Computational Chemistry Editor’s Pick 2024. This collection showcases most well-received spontaneous articles from ...
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 ...