Zobrazeno 1 - 10
of 47
pro vyhledávání: '"Dóra, Papp"'
Autor:
Gábor Czakó, Dóra Papp
Publikováno v:
The Journal of Physical Chemistry A. 126:2551-2560
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::299e0f3c6f59965af819329b6f4d338c
https://doi.org/10.1021/acs.jpca.2c01526
https://doi.org/10.1021/acs.jpca.2c01526
Publikováno v:
The Journal of Physical Chemistry. a
Moving beyond the six-atomic benchmark systems, we discuss the new age and future of first-principles reaction dynamics, which investigates complex, multichannel chemical reactions. We describe the methodology starting from the benchmark ab initio ch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78380eb8c0d2a224d64476443593031d
http://europepmc.org/articles/PMC8028310
http://europepmc.org/articles/PMC8028310
Autor:
Gábor Czakó, Dóra Papp
Publikováno v:
Chemical Science
Bimolecular nucleophilic substitution (SN2) reactions at carbon center are well known to proceed with the stereospecific Walden-inversion mechanism. Reaction dynamics simulations on a newly developed high-level ab initio analytical potential energy s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b897a40e63f660c1ec4bd081e9eff77
https://doi.org/10.1039/d1sc00490e
https://doi.org/10.1039/d1sc00490e
Publikováno v:
The Journal of Physical Chemistry Letters. 11:4762-4767
Since the pioneering reaction dynamics studies of H + H2 in the 1970s, theory increased the system size by one atom in every decade arriving to six-atomic reactions in the early 2010s. Here, we tak...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::526726139c742df11bc7d308d0f7e3ad
https://doi.org/10.1021/acs.jpclett.0c01263
https://doi.org/10.1021/acs.jpclett.0c01263
Autor:
Dóra, Papp, Gábor, Czakó
Publikováno v:
The journal of physical chemistry. A. 126(16)
We perform rotational mode-specific quasi-classical trajectory simulations using a high-quality ab initio analytical potential energy surface for the Cl(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::52aa40f1c930001c77749a1a039e5503
https://pubmed.ncbi.nlm.nih.gov/35427141
https://pubmed.ncbi.nlm.nih.gov/35427141
Autor:
Dóra, Papp, Gábor, Czakó
Publikováno v:
The Journal of chemical physics. 153(6)
We report a detailed quasi-classical dynamics study on a new full-dimensional multireference spin-orbit-corrected potential energy surface (PES) for the F(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::5eee7b349f295cc72541762253cf05cd
https://pubmed.ncbi.nlm.nih.gov/35287465
https://pubmed.ncbi.nlm.nih.gov/35287465
Autor:
Dóra, Papp, Gábor, Czakó
Publikováno v:
The Journal of chemical physics. 155(15)
We investigate the competing effect of vibrational and translational excitation and the validity of the Polanyi rules in the early- and negative-barrier F(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::5a70096cf748bbb74aa24f42b6bd1984
https://pubmed.ncbi.nlm.nih.gov/34686045
https://pubmed.ncbi.nlm.nih.gov/34686045
Publikováno v:
The Journal of chemical physics. 155(11)
We report a detailed dynamics study on the mode-specificity of the Cl + C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4f68ce2c1985165576b14b779585171c
https://pubmed.ncbi.nlm.nih.gov/34551541
https://pubmed.ncbi.nlm.nih.gov/34551541
Autor:
Domonkos A. Tasi, Tibor Győri, Gábor Czakó, Dóra Papp, Balázs Olasz, Viktor Tajti, István Szabó
Publikováno v:
Physical Chemistry Chemical Physics. 22:4298-4312
We describe a composite ab initio approach to determine the best technically feasible relative energies of stationary points considering additive contributions of the CCSD(T)/complete-basis-set limit, core and post-CCSD(T) correlation, scalar relativ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7224da357142a103f8d78f3028f73ef7
https://doi.org/10.1039/c9cp04944d
https://doi.org/10.1039/c9cp04944d
Publikováno v:
Physical Chemistry Chemical Physics. 22:2792-2802
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including all twelve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c1f2be143e6fe033ebfa0f8635376abe
https://doi.org/10.1039/c9cp04426d
https://doi.org/10.1039/c9cp04426d