Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Molecular simulations serve as a crucial tool in the quantitative understanding of chemical reaction equilibria by bridging atomistic interactions and macroscopic phenomena. Through advanced ...

A novel parallel computing framework for chemical process simulation has been proposed by researchers from the East China University of Science and Technology and the University of Sheffield. This ...

The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state changes ...

Establishing a new quantum mechanics/molecular mechanics design principle based on electronic-state responses.

Using the now-decommissioned Summit supercomputer, researchers at the Department of Energy's Oak Ridge National Laboratory ran the largest and most accurate molecular dynamics simulations yet of the ...

Professor Emeritus John Falconer earned the Thomas and Donna Edgar CACHE Award for Excellence in Chemical Engineering Education for 2021, a recognition for leading the development of online ...

Chemical dynamics simulations have emerged as a pivotal tool for unravelling the intricate processes underlying ion fragmentation and energy transfer. These computational studies employ ab initio and ...

Organic chemistry students and bench chemists alike rely on the Grignard reaction, a relatively simple way to make carbon-carbon bonds. But even though the reaction was first described 120 years ago, ...

Chemistry moves from in-person lab and the classroom to the computer, as working in a virtual chemistry laboratory and viewing simulations provide additional ways of learning chemistry. Each ...

One of the most influential science studies of all time started with a modest minicomputer, some simulated boxes of water molecules, and a grand vision for computer-aided chemistry. The year was 1982.

LONDON--(BUSINESS WIRE)--According to the latest market research report released by Technavio, the global chemical software market is expected to accelerate at a CAGR of over 11% during the forecast ...