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 ...

By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made significant strides in computational chemistry. They have achieved a major ...

When chemists design new chemical reactions, one useful piece of information involves the reaction's transition state—the point of no return from which a reaction must proceed. This information allows ...

A research team led by Yuuki Kubo and Shiji Tsuneyuki from the University of Tokyo has developed an innovative computational method to efficiently determine the crystal structures of multiphase ...

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 typical four-year outline for Michigan Tech's Computational Chemistry and Chemical Informatics bachelor's degree provides a semester-by-semester guide to core courses, labs, and requirements.

Quantum calculations of molecular systems often require extraordinary amounts of computing power; these calculations are typically performed on the world’s largest supercomputers to better understand ...

Computational fluid dynamics (CFD) is a branch of physics that utilizes numerical methods and algorithms to analyze and predict the behavior of fluids and gases under various conditions. This field ...

Biology and Computer Science offer a joint curriculum focused on the emerging field of computational biology that involves the development and application of data analysis methods, theoretical ...