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

2020 ◽  
Vol 11 (6) ◽  
pp. 2256-2262
Author(s):  
Jo M. Pi ◽  
Martina Stella ◽  
Nathalie K. Fernando ◽  
Aaron Y. Lam ◽  
Anna Regoutz ◽  
...  
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Core Level ◽  
Photoelectron Spectra ◽  
Functional Theory

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

2020 ◽  
Author(s):  
Jo Pi ◽  
Martina Stella ◽  
Nathalie Fernando ◽  
Aaron Lam ◽  
Anna Regoutz ◽  
...  
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Core Level ◽  
Photoelectron Spectra ◽  
Basis Sets ◽  
Functional Theory ◽  
Crystalline Amino Acids

<div>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. </div><div>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 1<i>s</i> core level spectra of glycine, alanine and serine and identify chemical state contributions to experimental spectra of crystalline amino acids.</div>

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

2020 ◽  
Author(s):  
Jo Pi ◽  
Martina Stella ◽  
Nathalie Fernando ◽  
Aaron Lam ◽  
Anna Regoutz ◽  
...  
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Core Level ◽  
Photoelectron Spectra ◽  
Basis Sets ◽  
Functional Theory ◽  
Crystalline Amino Acids

<div>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. </div><div>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 1<i>s</i> core level spectra of glycine, alanine and serine and identify chemical state contributions to experimental spectra of crystalline amino acids.</div>

XPS experimental and DFT investigations on solid solutions of Mo1−xRexS2 (0 < x < 0.20)

Nanoscale ◽  
2018 ◽  
Vol 10 (21) ◽  
pp. 10232-10240 ◽  
Author(s):  
Svetlana A. Dalmatova ◽  
Anastasiya D. Fedorenko ◽  
Lev N. Mazalov ◽  
Igor P. Asanov ◽  
Alexandra Yu. Ledneva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid Solutions ◽  
Density Functional ◽  
Photoelectron Spectra ◽  
Functional Theory ◽  
X Ray

The synthesis, characterization, experimental X-ray photoelectron spectra (XPS) and density-functional theory (DFT) investigations on solid solutions of Mo1−xRexS2 (x = 0.05, 0.10, 0.15 and 0.20) are reported herein.

Adsorption characteristics of amino acids on graphene and germanene using dispersion-corrected density functional theory

2021 ◽  
Vol 127 ◽  
pp. 114498
Author(s):  
Azadeh Ayatollahi ◽  
Mahmood Rezaee Roknabadi ◽  
Mohammad Behdani ◽  
Nasser Shahtahmassebi ◽  
Biplab Sanyal
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Adsorption Characteristics

scholarly journals Incisive Probing of Intermolecular Interactions in Molecular Crystals: Core Level Spectroscopy Combined with Density Functional Theory

2014 ◽  
Vol 118 (42) ◽  
pp. 12121-12129 ◽  
Author(s):  
Joanna S. Stevens ◽  
Che R. Seabourne ◽  
Cherno Jaye ◽  
Daniel A. Fischer ◽  
Andrew J. Scott ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Molecular Crystals ◽  
Core Level ◽  
Functional Theory

Experimental and Theoretical Study of the First Vanadocene(IV) Complexes of α-Amino Acids Prepared from Vanadocene Dichloride

2004 ◽  
Vol 69 (4) ◽  
pp. 811-821 ◽  
Author(s):  
Jaromír Vinklárek ◽  
Hana Paláčková ◽  
Jan Honzíček
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Model Systems ◽  
Amino Groups ◽  
Aqueous Methanol ◽  
Functional Theory ◽  
Elemental Analyses ◽  
Vanadocene Dichloride

The first bioinorganic vanadocene(IV) complexes of α-amino acids ([Cp2V(aa)]Cl, Cp = η5-C5H5, aa = glycine, L-alanine, L-valine) were prepared by reaction of vanadocene dichloride ([Cp2VCl2]) and α-amino acids in aqueous methanol. Analogous cationic complexes with PF6- counterions were obtained by metathetical reactions of the chloride precursors with KPF6. These compounds are of great interest as model systems for the vanadocene moiety binding to proteins. All complexes have been characterized by elemental analyses and IR, Raman and EPR spectroscopies. On the basis of EPR spectra, a chelate in all the studied complexes was proposed, formed by the carboxylato and amino groups. This structure has also been confirmed by density functional theory (DFT) calculations.

Sign in / Sign up

Export Citation Format

Share Document