Imperial College London
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DrAnnaRegoutz

Faculty of Engineering, Department of Materials

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Contact

 

a.regoutz Website

 
 
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Location

 

2.M14Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Pi:2020:10.1021/acs.jpclett.0c00333,
author = {Pi, JM and Stella, M and Fernando, NK and Lam, AY and Regoutz, A and Ratcliff, LE},
doi = {10.1021/acs.jpclett.0c00333},
journal = {Journal of Physical Chemistry Letters},
pages = {2256--2262},
title = {Predicting core level photoelectron spectra of amino acids using density functional theory.},
url = {http://dx.doi.org/10.1021/acs.jpclett.0c00333},
volume = {11},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Pi,JM
AU  - Stella,M
AU  - Fernando,NK
AU  - Lam,AY
AU  - Regoutz,A
AU  - Ratcliff,LE
DO  - 10.1021/acs.jpclett.0c00333
EP  - 2262
PY  - 2020///
SN  - 1948-7185
SP  - 2256
TI  - Predicting core level photoelectron spectra of amino acids using density functional theory.
T2  - Journal of Physical Chemistry Letters
UR  - http://dx.doi.org/10.1021/acs.jpclett.0c00333
UR  - https://www.ncbi.nlm.nih.gov/pubmed/32125160
UR  - https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00333
UR  - http://hdl.handle.net/10044/1/78713
VL  - 11
ER  -
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