A quantum computer that uses particles of light took about two dozen microseconds to complete a calculation that may take ...

A new book explores the poisonous concoctions in Agatha Christie’s murder mysteries and the science behind how they kill.

Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving the way for the development of machine learning tools that can ...

The situation is analogous to highly experienced biochemists, polymer chemists, experts in computational chemistry, and other specialties, all finding each other’s scholarly presentations and ...

All the latest science news on computational chemistry from Phys.org. Find the latest news, advancements, and breakthroughs.

A web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting.

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages ...

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months.

This event is intended for any drug hunters in academia or industry who would like to expand their understanding of computational techniques. It will also be of interest for those who would like to ...

David Baker, Demis Hassabis and John Jumper shared the Nobel prize in chemistry for work that revolutionized our understanding of protein structure.

Polish Chemistry Textbook Features 'Breaking Bad' Characters? "You got to do what you got to do to keep ‘em interested," one Facebook user commented.

Alexia Hartzell, a student studying physical chemistry at The University of Texas at Austin, has been selected for a competitive Department of Energy fellowship this year, the Computational Science ...