For years, scientists in the field of molecular dynamics have been squeezed in their research. Traditional simulations that ...

This article reaffirms the designation of ‘collective bonding’, using additional computational tools to support the original ...

Quantum calculations of molecular systems often require extraordinary amounts of computing power; these calculations are ...

How can aromatic compounds be separated from aliphatic compounds efficiently without having to rely on energy-intensive ...

David Baker, Demis Hassabis and John M. Jumper have been awarded the Nobel Prize in chemistry for their research into ...

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

Researchers developed CrystaLLM, an AI that predicts crystal structures, enhancing material discovery for advanced ...

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 ...

Carbohydrate chemistry deals with the reactions and synthesis of, often biologically important, carbohydrate molecules including monosaccharides, polysaccharides and their derivatives ...

Key Laboratory of Magnetic Resonance in Biological System, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Innovation ...

We are taking cross-sector action in writing to government ministers, as the UK urgently needs a strategic, joined-up approach, led by central Government, for the use and management of materials in ...

Department of Applied Chemistry, School of Engineering, The University of Tokyo, 7-3-1 Hongo Bunkyo-ku, Tokyo 113-8656, Japan ...