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 ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...

A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has developed a new computational method that can efficiently determine the crystal structures of multiphase ...

Every medication in your cabinet, every material in your phone's battery, and virtually every compound that makes modern life work started as a molecular guess, with scientists hypothesizing that a ...

These digital tools allow users to run code, see the results and take notes in one document. The notebooks allow engineering students to see instructional notes and diagrams, solve problems and ...

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 ...

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.

Scientists develop a computational method to design molecular qubits with precision, paving the way for advanced quantum technologies. A qubit is the delicate, information-processing heart of a ...

By Solomon Gumah Tamale, Jan. 13, GNA – A team of Ghanaian and South African mathematicians has earned global recognition for developing the Approximate Analytical Method, a novel approach that ...