Ab Initio Study of H-Bond Dynamics in Three-Component Crystals Comprising (DABCOH ⁺ ) n Polycationic Chains.

Autor: Malec LM; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387, Kraków, Poland., Brela MZ; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387, Kraków, Poland., Stadnicka KM; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387, Kraków, Poland.

Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2023 Feb 01; Vol. 24 (3), pp. e202200517. Date of Electronic Publication: 2022 Nov 14.

A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study.

Autor: Brela MZ; Faculty of Chemistry, Jagiellonian University, 30-387 Kraków, Gronostajowa 2, Poland. Electronic address: brela@chemia.uj.edu.pl., Klimas O; Faculty of Chemistry, Jagiellonian University, 30-387 Kraków, Gronostajowa 2, Poland., Boczar M; Faculty of Chemistry, Jagiellonian University, 30-387 Kraków, Gronostajowa 2, Poland., Nakajima T; RIKEN, Center for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan., Wójcik MJ; Faculty of Chemistry, Jagiellonian University, 30-387 Kraków, Gronostajowa 2, Poland; RIKEN, Center for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.

Publikováno v: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2020 Aug 15; Vol. 237, pp. 118398. Date of Electronic Publication: 2020 Apr 22.

Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine.

Autor: Brela MZ; Faculty of Chemistry, Jagiellonian University, 30-387 Kraków, Poland., Prah A; National Institute of Chemistry, SI-1000 Ljubljana, Slovenia.; Faculty of Pharmacy, University of Ljubljana, SI-1000 Ljubljana, Slovenia., Boczar M; Faculty of Chemistry, Jagiellonian University, 30-387 Kraków, Poland., Stare J; National Institute of Chemistry, SI-1000 Ljubljana, Slovenia., Mavri J; National Institute of Chemistry, SI-1000 Ljubljana, Slovenia.

Publikováno v: Molecules (Basel, Switzerland) [Molecules] 2019 Nov 28; Vol. 24 (23). Date of Electronic Publication: 2019 Nov 28.

Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics.

Autor: Brela MZ; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, Poland., Boczar M; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, Poland., Malec LM; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, Poland., Wójcik MJ; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, Poland; Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, Sanda, Hyogo 669-1337, Japan. Electronic address: wojcik@chemia.uj.edu.pl., Nakajima T; RIKEN, Advanced Institute for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.

Publikováno v: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2018 May 15; Vol. 197, pp. 194-201. Date of Electronic Publication: 2018 Jan 31.

The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study.

Autor: Šebesta F; Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague, 112 16, Czech Republic., Brela MZ; Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, Cracow, 30-060, Poland., Diaz S; Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, Casilla 306, Correo 22, Santiago, Chile., Miranda S; Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, Casilla 306, Correo 22, Santiago, Chile., Murray JS; Department of Chemistry, University of New Orleans, New Orleans, Louisiana, 70148., Gutiérrez-Oliva S; Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, Casilla 306, Correo 22, Santiago, Chile., Toro-Labbé A; Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, Casilla 306, Correo 22, Santiago, Chile., Michalak A; Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, Cracow, 30-060, Poland., Burda JV; Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague, 112 16, Czech Republic.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2017 Dec 05; Vol. 38 (31), pp. 2680-2692. Date of Electronic Publication: 2017 Sep 18.