These methods include computational chemistry based on quantum mechanics, force field models based on statistical ... that is bridging of molecular dynamics to continuum. Hands-on use of software will ...

This course will start with the basics of Quantum Mechanics and Quantum Chemistry followed by use of the molecular modeling software GAUSSIAN. Topics to be covered include: Schrodinger equation and ...

This project aims to predict the technical performance of solid adsorbents using advanced molecular modelling and simulation. In this way, we can give feedback to chemists carrying out synthesis of ...

which allow the molecular rate to vary among lineages, albeit in a limited manner. There are currently two major types of relaxed-clock models. The first type assumes that the rate varies over ...