Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer-Reference-Cited by-同舟云学术

Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer

Published:2022 Issue: Volume: Page:
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Käser Silvan¹^ORCID,Meuwly Markus¹^ORCID

Affiliation:

1. Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland

Abstract

Neural network based PESs are constructed for formic acid monomer and dimer at the MP2 and transfer learned to the CCSD(T) level of theory. The PESs are used to study the vibrational dynamics and dissociation energy of the molecules.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Universität Basel

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP04393E

Reference113 articles.

1. Spectroscopic studies of cold, gas-phase biomolecular ions

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4. Using Nitrile-Derivatized Amino Acids as Infrared Probes of Local Environment

5. Dynamics and Infrared Spectrocopy of Monomeric and Dimeric Wild Type and Mutant Insulin

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