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 ...

Art isn’t complete until it’s shared, the saying goes. If that’s true, is a computational method complete if others cannot use it? When I was a student, I was often eager to apply new computational ...

A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...