Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

TL;DR

This paper reviews the current state of quantum mechanical methods used for exploring chemical reaction paths, emphasizing recent advances enabled by new algorithms and hardware that facilitate open-ended, exploratory investigations into molecular transformations.

Contribution

It provides a comprehensive overview of the latest techniques and computational strategies for exploratory quantum chemical studies of reaction pathways.

Findings

Advances in algorithms enhance exploration of reaction paths.

Improved hardware capabilities enable larger and more complex simulations.

Open-ended computational campaigns can lead to unexpected discoveries.

Abstract

Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have already been gained, new algorithms and ever increasing computer hardware capabilities allow now for exploratory open-ended computational campaigns that bear the option for unexpected discoveries and the systematic approach toward uncharted territory of molecular transformations and dynamics. In this work, we discuss the current state of the art of such exploratory techniques.