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Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory

Pi, JM; Stella, M; Fernando, NK; Lam, AY; Regoutz, A; Ratcliff, LE; (2020) Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory. The Journal of Physical Chemistry Letters , 11 (6) pp. 2256-2262. 10.1021/acs.jpclett.0c00333. Green open access

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Abstract

Core level photoelectron spectroscopy is a widely used technique to study amino acids. Interpretation of the individual contributions from functional groups and their local chemical environments to overall spectra requires both high-resolution reference spectra and theoretical insights, for example, from density functional theory calculations. This is a particular challenge for crystalline amino acids due to the lack of experimental data and the limitation of previous calculations to gas phase molecules. Here, a state of the art multiresolution approach is used for high-precision gas phase calculations and to validate core hole pseudopotentials for plane-wave calculations. This powerful combination of complementary numerical techniques provides a framework for accurate ΔSCF calculations for molecules and solids in systematic basis sets. It is used to successfully predict C and O 1s core level spectra of glycine, alanine, and serine and identify chemical state contributions to experimental spectra of crystalline amino acids.

Type: Article
Title: Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpclett.0c00333
Publisher version: https://doi.org/10.1021/acs.jpclett.0c00333
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Peptides and proteins, Monomers, Basis sets, Chemical calculations, Gases
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/10094102
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