The powerful software can reduce the time needed to simulate reactions with large molecules from weeks to just minutes.

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 ...

Researchers at Oak Ridge National Laboratory have won the Gordon Bell Prize, the highest honor in high-performance computing, for quantum chemistry calculations on the Frontier supercomputer that ...

A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a popular simulation approach, which is used in fundamental chemistry and materials ...

Science is a subject built on doing. Students learn chemistry through titrations, biology through dissections, physics ...

By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made significant strides in computational chemistry. They have achieved a major ...

Learn about the importance of quantum chemistry in targeting mutant proteins effectively in drug discovery for ...

A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a popular simulation approach, which is used in fundamental chemistry and materials ...

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 ...

Researchers led by Jin-Long Yang are developing code that is moving the scope of precise atomic-level quantum chemistry simulations up to a few hundred thousand atoms, making it possible to simulate ...

IonQ, Inc. (NYSE:IONQ) shares are trading higher on Monday after it achieved a major step forward in quantum chemistry simulations, demonstrating accurate atomic-level force calculations using its ...