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.

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 ...

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 ...

A research team led by Prof. Kang Yanbiao from the University of Science and Technology of China (USTC) of the Chinese ...

When Corin Wagen was getting his PhD in chemistry at Harvard, he was frustrated with how hard it was to model chemicals on ...

This eBook delves into the science behind first-void urine, exploring its composition, collection methods, and the latest ...