MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface-Reference-Cited by-同舟云学术

MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface

Published:2021-06-10 Issue:24 Volume:125 Page:5346-5354
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Qu Chen¹,Houston Paul L.²³^ORCID,Conte Riccardo⁴^ORCID,Nandi Apurba⁵^ORCID,Bowman Joel M.⁵^ORCID

Affiliation:

1. Department of Chemistry & Biochemistry, University of Maryland, College Park, Maryland 20742, United States

2. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States

3. Department of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States

4. Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy

5. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States

Funder

Army Research Office

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c03738

Reference62 articles.

1. Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment

2. Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics

3. Conformers of gaseous glycine

4. Conformers of dehydrogenated glycine isomers

5. Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules

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