Finding Reaction Pathways Efficiently

Studying chemical changes using computational materials science tools usually boils down to two styles of investigations. On one hand, you can research possible reaction mechanisms, detailed reaction pathways, and the analysis of actual reaction barriers and rates. On other hand, you can simulate chemical dynamics based on rates to help understand the complex interplay of different processes in a chemical system. Over the last 5-6 years, the BIOVIA Materials Studio team has invested heavily in both of these areas. This blog post is part of a series of two, covering some of the highlights in the Material Studio 2022 release. Here I describe FlexTS, our next-generation tool for obtaining chemical barriers and process rates.

Introducing Materials Studio FlexTS

FlexTS completely redefines the way we compute reaction pathways and barriers, and any intermediate states for distant minima. Its main strength is an extremely efficient route toward finding transition states (TS), that is, the saddle points between two different chemical states. FlexTS was developed in collaboration with world leading scientists from the University of Cambridge and combines the most efficient methods for each stage of the TS search process [1-3]. FlexTS algorithms are very robust, with excellent convergence properties and world-class calculation speeds.

The challenge that computational chemists typically face when computing transition states is that commonly available methods struggle to converge to the actual transition state, often leading to inaccurate or partial results. At the same time, it is essential to establish that any transition state found actually corresponds to the reactants and products envisioned in the study. Our growing experience with this new tool suggests that this is frequently not the case, which can be surprising to both theory and experiment alike.