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 ...

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 ...

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 ...

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, ...

A diverse group of computational chemists is encouraging the research community to embrace a sustainable software ecosystem. That’s the message behind a recent perspective article published in the ...

Computing hasn’t changed fundamentally since the advent of the abacus 4,500 years ago. But that could change imminently as the world ushers in the quantum computer, a radically new type of computing ...

Researchers are finding ways to speed up the pace of computational chemistry through cloud computing. (Illustration by Nathan Johnson / Pacific Northwest National Laboratory) A team led by researchers ...

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

Theoretical and computational chemistry form a synergistic field that harnesses the rigorous principles of quantum mechanics alongside sophisticated numerical simulations to elucidate molecular ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron ...

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...