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 ...

The Transferring Exascale Computational Chemistry to Cloud Computing Environment and Emerging Hardware Technologies (TEC4) project is accelerating the transition of electronic structure methods to ...

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, ...

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 ...

Theoretical and computational chemistry unites quantum mechanics, statistical mechanics and algorithmic innovation to predict and rationalise the behaviour of atoms, molecules and materials. At its ...

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