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.
When Corin Wagen was getting his PhD in chemistry at Harvard, he was frustrated with how hard it was to model chemicals on ...
Nobel Prize in Chemistry highlights AI-driven breakthroughs in computational protein design and structure prediction. Tools ...
A new method can improve treatment for patients with chronic myeloid leukemia by predicting which medication will be most ...
A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has developed a new computational ...
Nobel Prize in Chemistry was awarded for AI innovations in protein structure prediction, revolutionising drug development.
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 Yuuki Kubo and Shiji Tsuneyuki from the University of Tokyo has developed an innovative computational ...
This eBook delves into the science behind first-void urine, exploring its composition, collection methods, and the latest ...
Invent, Amazon Web Services, Inc. (AWS), an Amazon.com, Inc. company (NASDAQ: AMZN), today announced that XtalPi, a leading ...