Work

Learning from computations and experiments simultaneously: Multi-agent consensus equlibrium (MACE) for improving chemical structure determination

Year: 2020

Type: other

Abstract: A framework for integration of empirically measured molecular structure, as inferred by moment of inertia, and ab initio structure prediction is presented to enable recovery of molecular structure representative of empirical conditions. Structural elucidation is a ubiquitous endeavor in chemistry, from crystal structure determination to molecular structure and conformational

DOI: 10.1021/scimeetings.1c01020

Authors: Ziyi Cao, Gregery Buzzard, Jiayue Rong, Lyudmila Slipchenko, James Ulcickas, Charles Bouman, Garth Simpson

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

OpenAlex ID: W4252581429

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