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 ...

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 ...

Researchers at the University of Sydney have successfully performed a quantum simulation of chemical dynamics with real molecules for the first time, marking a significant milestone in the application ...

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 ...

Quantum chemistry is very hard. The best quantum computing chemistry seems to be at the level of 12 qubits / 12 atoms. Supercomputer simulations can handle 20 qubits and 20 atoms simulation. There are ...

Simulation of chemical bonds and reactions is expected to be one of the first applications for at-scale quantum computers. Physicists have now demonstrated the world-first simulation of a chemical ...

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.

Few people would be overjoyed at the prospect of working in a computational facility at night. But in 1982, Monica Olvera de la Cruz was doing it with a smile on her face. Back then, she was a PhD ...

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, ...

Chinese scientists can now reportedly have developed new simulation software that can reduce scramjet ...