Zobrazeno 1 - 10
of 303
pro vyhledávání: '"Attila G. Császár"'
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
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
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.
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.
Publikováno v:
The Journal of chemical physics. 156(16)
A model based on the finite-basis representation of a vibrational Hamiltonian expressed in internal coordinates is developed. The model relies on a many-mode, low-order expansion of both the kinetic energy operator and the potential energy surface (P
Autor:
Irén, Simkó, Kalyani, Chordiya, Attila G, Császár, Mousumi Upadhyay, Kahaly, Tamás, Szidarovszky
Publikováno v:
Journal of computational chemistry. 43(8)
Motivated by recent experiments, the laser-induced alignment-and-orientation (AO) dynamics of the prolate symmetric top CH