This new book builds on the original classic textbook entitled: “An Introduction to Computational Fluid Mechanics” by C. Y. Chow which was originally published in 1979. In the decades that have passed ...

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 ...

Reproducibility of computational research is often challenging despite established guidelines and best practices. Translating these guidelines into practical applications remains difficult. Here, we ...

Impressive progress in computational asymmetric catalysis has been made in the past twenty years owing to advancements in algorithm and method development for predicting catalyst enantioselectivity.

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 ...