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 ...

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 ...

The Master’s Programme in Theoretical and Computational Methods lets you combine studies from different disciplines to understand and model the world around us. What is it like to study in our ...