Webinar 58 by Tim Stauch: Geometry optimizations and AIMD simulations of molecules under pressure

Time: THU, OCT 28, 2021 10:00 AM - 11:00 AM PDT
Register here: https://attendee.gotowebinar.com/register/4681647261821240075

Abstract

Applying hydrostatic pressure to molecules in, e.g., diamond anvil cells leads to a number of remarkable effects, including the possible initiation of chemical reactions. Q-Chem features several methods for geometry optimizations and ab initio Molecular Dynamics (AIMD) simulations of molecules under hydrostatic pressure that have been introduced within the past two years. This webinar gives an overview of the implemented methods and the effects that can be calculated, using both static and dynamic calculations.