Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

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.

24 pages, 6 figures

References in corpus (7)

• The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges
• Context-Driven Exploration of Complex Chemical Reaction Networks
• Systematic Quantum Mechanical Region Determination in QM/MM Simulation
• Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality
• Interactive Chemical Reactivity Exploration
• Real-time Quantum Chemistry
• Immersive Interactive Quantum Mechanics for Teaching and Learning Chemistry