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 ...

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

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 ...

In the context of computational asymmetric catalysis, an overarching goal is to predict the enantioselectivity of asymmetric reactions, enabling computational reaction optimization (that is, optimal ...

New theoretical physics research introduces a simulation method of machine-learning-based effective Hamiltonian for super-large-scale atomic structures. This effective Hamiltonian method could ...

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 ...

A puzzle in theoretical chemistry has been solved at TU Wien: A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy. Why can ...