Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Viktor Tajti"'
Publikováno v:
The Journal of Chemical Physics. 158
We have developed a full-dimensional analytical ab initio potential energy surface (PES) for the Cl− + CH3I reaction using the Robosurfer program system. The energy points have been computed using a robust composite method defined as CCSD-F12b + BC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::41746ec1fee8288fedc63c41396aae42
https://doi.org/10.1063/5.0151259
https://doi.org/10.1063/5.0151259
Publikováno v:
Physical Chemistry Chemical Physics. 24:24784-24792
A full-dimensional spin–orbit-corrected analytical ab initio potential energy surface is developed and quasi-classical trajectory simulations are performed for the HBr + C2H5 reaction.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::28bafc2cfd473a3c2b5fae58b56ff7af
https://doi.org/10.1039/d2cp03580d
https://doi.org/10.1039/d2cp03580d
Autor:
Gábor Czakó, Viktor Tajti
Publikováno v:
Physical Chemistry Chemical Physics. 24:8166-8181
Quasi-classical trajectory computations on a high-level analytical potential energy surface reveal the mode-specific dynamics of the F− + CH3CH2Cl reaction.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51b1061275c0d95876934f3c2194b448
https://doi.org/10.1039/d2cp00685e
https://doi.org/10.1039/d2cp00685e
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(40)
We report a full-dimensional spin-orbit-corrected analytical potential energy surface (PES) for the HBr + C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::2f898135d6f170cd49821890c36f44f7
https://pubmed.ncbi.nlm.nih.gov/36200891
https://pubmed.ncbi.nlm.nih.gov/36200891
Publikováno v:
The Journal of chemical physics. 157(7)
We develop a full-dimensional analytical potential energy surface (PES) for the OH + C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::866f6b3314f2903f79fc23d56520c592
https://pubmed.ncbi.nlm.nih.gov/35987568
https://pubmed.ncbi.nlm.nih.gov/35987568
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
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:
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
Autor:
Viktor, Tajti, Gábor, Czakó
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(14)
We investigate the mode-specific dynamics of the ground-state, C-Cl stretching (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::1a2906e75e364a006fb79a50779fbcf2
https://pubmed.ncbi.nlm.nih.gov/35343535
https://pubmed.ncbi.nlm.nih.gov/35343535
We develop a full-dimensional analytical potential energy surface (PES) for the OH + C2H6 reaction using the Robosurfer program system, which automatically (1) selects geometries from quasi-classical trajectories, (2) performs ab initio computations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1990cf75121d87897046e9b7296b38f6
https://doi.org/10.1063/5.0104889
https://doi.org/10.1063/5.0104889
