Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution

Johannes Niskanen; N. Arul Murugan; Zilvinas Rinkevicius; Olav Vahtras; Cui Li; Susanna Monti; Vincenzo Carravetta; Hans Agren

doi:10.1039/c2cp43264a

Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution

Johannes Niskanen, N. Arul Murugan, Zilvinas Rinkevicius, Olav Vahtras, Cui Li, Susanna Monti, Vincenzo Carravetta, Hans Agren

Avdelningen för fysik

Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review

Originalspråk	engelska
Tidskrift	Physical Chemistry Chemical Physics
Volym	15
Utgåva	1
Sidor (från-till)	244-254
Antal sidor	11
ISSN	1463-9076
DOI	https://doi.org/10.1039/c2cp43264a
Status	Publicerad - 2013
MoE-publikationstyp	A1 Tidskriftsartikel-refererad

Vetenskapsgrenar

114 Fysik

Åtkomst av dokument

10.1039/c2cp43264a

Citera det här

@article{1c244185687d416c8e1e9b9447cc215c,

title = "Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution",

keywords = "GAUSSIAN-BASIS SETS, X-RAY-ABSORPTION, AMINO-ACIDS, PHOTOELECTRON-SPECTROSCOPY, SOLVATED MOLECULES, AQUEOUS-SOLUTIONS, GAS-PHASE, FIELD, SPECTRA, SHIFTS, 114 Physical sciences",

author = "Johannes Niskanen and Murugan, {N. Arul} and Zilvinas Rinkevicius and Olav Vahtras and Cui Li and Susanna Monti and Vincenzo Carravetta and Hans Agren",

year = "2013",

doi = "10.1039/c2cp43264a",

language = "English",

volume = "15",

pages = "244--254",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "1",

}

Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution. / Niskanen, Johannes; Murugan, N. Arul; Rinkevicius, Zilvinas; Vahtras, Olav; Li, Cui; Monti, Susanna; Carravetta, Vincenzo; Agren, Hans.

I: Physical Chemistry Chemical Physics, Vol. 15, Nr. 1, 2013, s. 244-254.

Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review

TY - JOUR

T1 - Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution

AU - Niskanen, Johannes

AU - Murugan, N. Arul

AU - Rinkevicius, Zilvinas

AU - Vahtras, Olav

AU - Li, Cui

AU - Monti, Susanna

AU - Carravetta, Vincenzo

AU - Agren, Hans

PY - 2013

Y1 - 2013

KW - GAUSSIAN-BASIS SETS

KW - X-RAY-ABSORPTION

KW - AMINO-ACIDS

KW - PHOTOELECTRON-SPECTROSCOPY

KW - SOLVATED MOLECULES

KW - AQUEOUS-SOLUTIONS

KW - GAS-PHASE

KW - FIELD

KW - SPECTRA

KW - SHIFTS

KW - 114 Physical sciences

U2 - 10.1039/c2cp43264a

DO - 10.1039/c2cp43264a

M3 - Article

VL - 15

SP - 244

EP - 254

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 1

ER -