High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

• Published in: The Journal of chemical physics Vol. 158; no. 8; pp. 084803 - 84815
• Main Authors: Unsleber, Jan P., Liu, Hongbin, Talirz, Leopold, Weymuth, Thomas, Mörchen, Maximilian, Grofe, Adam, Wecker, Dave, Stein, Christopher J., Panyala, Ajay, Peng, Bo, Kowalski, Karol, Troyer, Matthias, Reiher, Markus
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 28.02.2023; American Institute of Physics (AIP)
• Subjects: Automation; Autonomy; catalysis; catalysts; Cloud computing; Clusters; computational chemistry; coupled-cluster methods; Coupling (molecular); Density functional theory; electron correlation; Electronic structure; electronic structure methods; electronic structure theory; high performance computing; hydrogenation process; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Ketones; Mathematical analysis; Molecular structure; Physics; quantum chemical calculations; Quantum chemistry; Reaction mechanisms; transition state; Workflow

Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could be automated, which would alleviate the need for expertise in...