The availability of analytic energy derivatives for many electronic structure methods has enabled the efficient exploration of potential energy surfaces using methods such as geometry optimization, reaction path following and molecular dynamics.  These are essential for the investigation of structure and reactivity of molecular systems.  Recent applications will be discussed including the exploration of catalytic systems and the response of molecules in intense laser fields.

Exploring molecular potential energy surfaces

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.