Zobrazeno 1 - 10
of 43
pro vyhledávání: '"Marek Boczar"'
Publikováno v:
The Journal of Physical Chemistry. a
Proton tunneling in the hydrogen-bonded imidazole-imidazolium complex ion has been studied theoretically. Ab initio CASSCF/6-311++G(d,p) calculations concerning geometry optimization and vibrational frequencies have been carried out for equilibrium a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aaa234f8c61840fae1ff9770af42e100
https://ruj.uj.edu.pl/xmlui/handle/item/279395
https://ruj.uj.edu.pl/xmlui/handle/item/279395
Publikováno v:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 237
In this work we present the comparison study of Adenine and Thymine crystals based on the hydrogen bond dynamics. The ab initio molecular dynamics have been used as the base for the further studied interactions observed inside crystals. The generated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a418186e61323824036847cef7e40b9e
https://pubmed.ncbi.nlm.nih.gov/32361519
https://pubmed.ncbi.nlm.nih.gov/32361519
Autor:
Mateusz Z. Brela, Harumi Sato, Marek Boczar, Marek J. Wójcik, Yukihiro Ozaki, Takahito Nakajima
Publikováno v:
Chemical Physics Letters. 678:112-118
In this letter we present results of study of weak C H⋯O C hydrogen bonds of crystalline poly-(R)-3-hydroxybutyrate (PHB) by using Born-Oppenheimer molecular dynamics. The polymeric structure and IR spectra of PHB result from the presence of the we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ef04f6ecd6f4200b0406b36d3b0e2a5
https://doi.org/10.1016/j.cplett.2017.04.040
https://doi.org/10.1016/j.cplett.2017.04.040
Publikováno v:
Molecules
Volume 24
Issue 23
Volume 24
Issue 23
Monoamine oxidase A (MAO A) is a well-known enzyme responsible for the oxidative deamination of several important monoaminergic neurotransmitters. The rate-limiting step of amine decomposition is hydride anion transfer from the substrate &alpha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97b61918936ae667b18d264b16b14f3a
http://europepmc.org/articles/PMC6930584
http://europepmc.org/articles/PMC6930584
Autor:
Mateusz Z. Brela, Takahito Nakajima, Oskar Klimas, Ewa Surmiak, Marek J. Wójcik, Marek Boczar
In this work, we present the comparison study of guanine and cytosine crystals based on the hydrogen bond (HB) dynamics. The ab initio molecular dynamics gave us a base for detailed analysis. The analysis of the trajectories by power spectrum generat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b2172ddf3918db46cea3728ef75b205
https://ruj.uj.edu.pl/xmlui/handle/item/150088
https://ruj.uj.edu.pl/xmlui/handle/item/150088
Publikováno v:
Molecular Spectroscopy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70c9cc8b13bb2a76762ddf33345f332e
https://ruj.uj.edu.pl/xmlui/handle/item/150900
https://ruj.uj.edu.pl/xmlui/handle/item/150900
Autor:
Takahito Nakajima, Mateusz Z. Brela, Marek Boczar, Marek J. Wójcik, Yukihiro Ozaki, Łukasz J. Witek, Takehiro Yonehara
Proton dynamics in a tropolone crystal was studied by 2D quantization of nuclear motions using Born-Oppenheimer molecular dynamics. This study presents the characteristics of the conjugated system of O H stretching vibrations in the tropolone crystal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe13f64153df0c913ae90b8ef646b70f
https://ruj.uj.edu.pl/xmlui/handle/item/66596
https://ruj.uj.edu.pl/xmlui/handle/item/66596