Zobrazeno 1 - 10
of 394
pro vyhledávání: '"G. Császár"'
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-15 (2024)
Abstract The rovibrational spectrum of the water molecule is the crown jewel of high-resolution molecular spectroscopy. While its significance in numerous scientific and engineering applications and the challenges behind its interpretation have been
Externí odkaz:
https://doaj.org/article/ecf738cbbfae4d899bedc67ea82bccb8
Publikováno v:
Communications Chemistry, Vol 7, Iss 1, Pp 1-9 (2024)
Abstract Network theory has fundamentally transformed our comprehension of complex systems, catalyzing significant advances across various domains of science and technology. In spectroscopic networks, hubs are the quantum states involved in the large
Externí odkaz:
https://doaj.org/article/f1c3c09069514c94a2b97bad63c68f72
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-10 (2024)
Abstract Transition wavenumbers contained in line-by-line rovibronic databases can be compromised by errors of various nature. When left undetected, these errors may result in incorrect quantum-state energies, potentially compromising a large number
Externí odkaz:
https://doaj.org/article/7824059a99834efdba16a837f31376a7
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-13 (2021)
Abstract Improving the accuracy of absolute energies associated with rovibronic quantum states of molecules requires accurate high-resolution spectroscopy measurements. Such experiments yield transition wavenumbers from which the energies can be dedu
Externí odkaz:
https://doaj.org/article/4e0e9a023ef641439fb566e3b83874e0
Autor:
Roland Tóbiás, Tibor Furtenbacher, Irén Simkó, Attila G. Császár, Meissa L. Diouf, Frank M. J. Cozijn, Joey M. A. Staa, Edcel J. Salumbides, Wim Ubachs
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-12 (2020)
Precision-spectroscopy techniques can accurately measure lines in constrained frequency and intensity ranges. The authors propose a spectroscopic-network-assisted precision spectroscopy method by which transitions measured in a narrow range provide i
Externí odkaz:
https://doaj.org/article/38c3743460964a34828ed4643e76db5c
Publikováno v:
Journal of Chemical Theory and Computation. 19:42-50
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cae290e0ef6ddd1d2b2fb229fcca2c27
https://doi.org/10.1021/acs.jctc.2c00991
https://doi.org/10.1021/acs.jctc.2c00991
Akademický článek
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Publikováno v:
Journal of Chemical Theory and Computation. 18:1788-1798
Following the full realization of the importance of noncovalent interactions, finding and characterizing stationary points (SP), of various order, for weakly bound oligomers have become important tasks for computational chemists. An efficient algorit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::703b29f1e251dc192989b02629616f6a
https://doi.org/10.1021/acs.jctc.1c01148
https://doi.org/10.1021/acs.jctc.1c01148
Publikováno v:
Physical Chemistry Chemical Physics. 24:19287-19301
Understanding the energy-levels and rovibronic spectra of the ethylidyne (CH) and the hydroxyl (OH) radicals is mandatory for a multitude of modelling efforts within multiple chemical, combustion, astrophysical, and atmospheric environments.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9fc3324b7d0f3b0872b8939ab30f91a2
https://doi.org/10.1039/d2cp02240k
https://doi.org/10.1039/d2cp02240k
Publikováno v:
Physical Chemistry Chemical Physics. 24:12176-12195
The linear molecular ions H2He+, HHe+2, and He+3 are the central units (chromophores) of certain He-solvated complexes of the H2He+n, HHe+n, and He+n families, respectively.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eba3c2ca7d25f87d814ffd73d67ea38c
https://doi.org/10.1039/d1cp05535f
https://doi.org/10.1039/d1cp05535f