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 ...

Computational chemistry has its roots in the early attempts by theoretical physicists, beginning in 1928, to solve the Schrödinger equation (see Box 2.1) using hand-cranked calculating machines. These ...

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

Charlie Wand was always going to be a scientist. When he was 4, he would set up “experiments’’ all around the house—things like dishes of water to see which would evaporate first. His mother, a ...

The COVID-19 pandemic was an all-hands-on-deck event for scientists. Researchers of all stripes looked for ways they could help treat or stop the spread of the SARS-CoV-2 virus, and computational ...

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

This chapter highlights some of the most prominent research challenges from theoretical/computational chemistry that appear to be amenable to attack with the help of ...