Interactive Chemical Reactivity Exploration

TL;DR

This paper introduces an interactive method for exploring chemical reactivity in complex molecules using a haptic device, integrating chemist intuition with quantum mechanical feedback to improve the search for reaction pathways.

Contribution

It presents a novel interactive approach employing a haptic device to incorporate human intuition into quantum chemical reactivity exploration, implemented in the Samson environment.

Findings

Successful implementation of the interactive exploration concept

Enhanced ability to identify reaction intermediates and transition states

Integration of human intuition with quantum mechanical feedback

Abstract

Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force-feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the Samson programming environment.