The COVID-19 pandemic was an all-hands-on-deck event for scientists. Researchers of all stripes looked for ways they could help treat or stop the spread of the SARS-CoV-2 virus, and computational ...

New theoretical physics research introduces a simulation method of machine-learning-based effective Hamiltonian for ...

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 ...

The new method can determine crystal structures underlying experimental data thus far difficult to analyze. A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has ...

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 ...

Under a recently completed IAEA project, experts have developed a benchmark database for computational methods and tools used for the utilization, operation and safety analysis of research reactors. A ...