Repozytorium
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Kolekcje
Inne
Computational and Theoretical Chemistry
Tytuł skrócony
Comput. Theor. Chem.
ISSN
2210-271X
eISSN
2210-271X
Adres internetowy
http://www.sciencedirect.com/science/journal/2210271X
Wydawca
Publikacje z czasopisma
2021
The nature of halogen bond in model OC∙∙∙XY systems from the energy decomposition analysis perspective.
Fojcik Łukasz, Latajka Zdzisław
2016
DFT estimates of water environment impact on the reversible 2e- + 2H+ oxidation of aniline tetramer.
Barbosa Nuno A., Grzeszczuk Maria, Kussayeva Akmaral, Wieczorek Robert
2015
On the multiple B-O bonding using the topological analysis of electron localisation function (ELF).
Mierzwa Grzegorz, Gordon Agnieszka J., Latajka Zdzisław, Berski Sławomir
2014
Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Carta Luciano, Pedone Alfonso
2014
Reprint of “Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases”
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Carta Luciano, Pedone Alfonso
2012
A density functional theory evaluation of hydrophobic solvation: Ne, Ar and Kr in a 50-water cluster - implications for the hydrophobic effect.
Kobko Nadya, Marianski M., Asensio A., Wieczorek Robert, Dannenberg J. J.