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 ...

Conceptual illustration of transition state searches. Points along the reaction path (often called images, metaphorically represented by person) are incrementally updated to find a transition state ...

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 ...

Meshfree methods have emerged as a powerful alternative to traditional finite element approaches by eliminating the reliance on fixed meshes for domain discretisation. These techniques, which include ...

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 ...