Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Marta Chołuj"'
Publikováno v:
Frontiers in Chemistry, Vol 9 (2022)
Infrared (IR) spectroscopy is commonly used in chemical laboratories to study the geometrical structure of molecules and molecular complexes. The analysis of experimental IR spectra can nowadays be reliably supported by the results of quantum-chemica
Externí odkaz:
https://doaj.org/article/8fb634d784de45ecacf91e3424d46c4a
Publikováno v:
Molecules, Vol 27, Iss 24, p 8997 (2022)
In the present study, the influence of spatial confinement on the bond length as well as dipole moment, polarizability and (hyper)polarizabilities of HeH+ ion was analyzed. The effect of spatial confinement was modelled by cylindrically symmetric har
Externí odkaz:
https://doaj.org/article/c5a1f4c614e241ccb49e8d8b6c1ebc56
Autor:
Marta Chołuj, Rojalini Behera, Elizaveta F. Petrusevich, Wojciech Bartkowiak, Md. Mehboob Alam, Robert Zaleśny
Publikováno v:
The Journal of Physical Chemistry A. 126:752-759
The molecular origin of two- (2PA) and three-photon absorption (3PA) activity in three experimentally studied chromophores, prototypical dipolar systems, is investigated. To that end, a generalized few-state model (GFSM) formula is derived for the 3P
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf1c9767df4f8e0b4cfd2a850021a0f8
https://doi.org/10.1021/acs.jpca.1c10098
https://doi.org/10.1021/acs.jpca.1c10098
Publikováno v:
Molecules (Basel, Switzerland). 27(24)
In the present study, the influence of spatial confinement on the bond length as well as dipole moment, polarizability and (hyper)polarizabilities of HeH+ ion was analyzed. The effect of spatial confinement was modelled by cylindrically symmetric har
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b0251c32e2720b42475dd51a289570a5
https://pubmed.ncbi.nlm.nih.gov/36558130
https://pubmed.ncbi.nlm.nih.gov/36558130
Autor:
Bartosz Krajewski, Swati Singh Rajput, Marta Chołuj, Elżbieta Wojaczyńska, Andrzej Miniewicz, Md. Mehboob Alam, Robert Zaleśny
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(22)
Following recent experimental work demonstrating strong nonlinear optical properties, namely second harmonic generation of light, in crystals composed of 16,20-dinitro-(3,4,8,9)-dibenzo-2,7-dioxa-5,10-diaza[4.4.4]propellane molecules [A. Miniewicz, S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8187642d8ac78c4939342529ae3b8fd5
https://pubmed.ncbi.nlm.nih.gov/35612526
https://pubmed.ncbi.nlm.nih.gov/35612526
Autor:
Marek Samoc, Marta Chołuj, Robert Zaleśny, Alexander Pöthig, Roland A. Fischer, Jan K. Zarȩba, David C. Mayer, Gabriele Raudaschl-Sieber
Publikováno v:
Chemistry of Materials. 32:5682-5690
Aggregation-induced emission (AIE) dyes have been shown to be a potential ligand class for multiphoton absorbing metal–organic frameworks (MPA-MOFs); however, the influence of framework flexibility...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::00e4f6cad1b7e8aa5fc2906d4beea0e3
https://doi.org/10.1021/acs.chemmater.0c01417
https://doi.org/10.1021/acs.chemmater.0c01417
Autor:
Marta Chołuj, Md. Mehboob Alam, Maarten T. P. Beerepoot, Sebastian P. Sitkiewicz, Eduard Matito, Kenneth Ruud, Robert Zaleśny
Publikováno v:
Addi. Archivo Digital para la Docencia y la Investigación
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We present a benchmark study of density functional approximation (DFA) performances in predicting the two-photon-absorption strengths in pi-conjugated molecules containing electron-donating/-accepting moieties. A set of 48 organic molecules is chosen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8dea2cd46050d0bd8dadc12bfc6f9969
https://pubmed.ncbi.nlm.nih.gov/35080389
https://pubmed.ncbi.nlm.nih.gov/35080389
Publikováno v:
Molecules; Volume 27; Issue 24; Pages: 8997
In the present study, the influence of spatial confinement on the bond length as well as dipole moment, polarizability and (hyper)polarizabilities of HeH+ ion was analyzed. The effect of spatial confinement was modelled by cylindrically symmetric har
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::249e2135e483150f6430be262b1b52c2
https://doi.org/10.3390/molecules27248997
https://doi.org/10.3390/molecules27248997
Publikováno v:
Journal of Computational Chemistry. 42
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0cf2f723ab0c0ae61423540f4a199219
https://doi.org/10.1002/jcc.26245
https://doi.org/10.1002/jcc.26245