Artificial intelligence-enhanced quantum chemical method with broad applicability

Peikun Zheng; Roman Zubatyuk; Wei Wu; Olexandr Isayev; Pavlo O. Dral

doi:10.1038/s41467-021-27340-2

Nature Communications (Dec 2021)

Artificial intelligence-enhanced quantum chemical method with broad applicability

Peikun Zheng,
Roman Zubatyuk,
Wei Wu,
Olexandr Isayev,
Pavlo O. Dral

Affiliations

Peikun Zheng: State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University
Roman Zubatyuk: Department of Chemistry, Carnegie Mellon University
Wei Wu: State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University
Olexandr Isayev: Department of Chemistry, Carnegie Mellon University
Pavlo O. Dral: State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University

DOI: https://doi.org/10.1038/s41467-021-27340-2
Journal volume & issue: Vol. 12, no. 1
pp. 1 – 13

Abstract

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Artificial intelligence is combined with quantum mechanics to break the limitations of traditional methods and create a new general-purpose method for computational chemistry simulations with high accuracy, speed and transferability.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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