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 ...

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 ...

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 ...

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 ...