Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Tibor, Győri"'
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:
Tibor Győri, Gábor Czakó
Publikováno v:
The Journal of Chemical Physics. 158:034301
Reactions between methanol and the hydroxyl radical are of significant interest for combustion-, atmospheric-, and astrochemistry. While the two primary product channels (the formation of H2O with either CH3O· or ·CH2OH) have been the subject of nu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63819fdd1d5895e71533a335860b98ca
https://doi.org/10.1063/5.0133978
https://doi.org/10.1063/5.0133978
Publikováno v:
The Journal of chemical physics. 155(12)
Dynamics and mechanisms of the F
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::64fff0be7aa0d9a2cdde2565ac962c5b
https://pubmed.ncbi.nlm.nih.gov/34598562
https://pubmed.ncbi.nlm.nih.gov/34598562
Publikováno v:
Physical Chemistry Chemical Physics. 22:3775-3778
We report a story where CCSD(T) breaks down at certain geometries of the potential energy surface (PES) of the OH− + CH3I reaction. To solve this problem, we combine CCSD-F12b and Brueckner-type BCCD(T) methods to develop a full-dimensional analyti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::50c36e174639ff726896d69065ed51b9
https://doi.org/10.1039/c9cp07007a
https://doi.org/10.1039/c9cp07007a
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:
Gábor Czakó, Tibor Győri
Publikováno v:
Journal of Chemical Theory and Computation. 16:51-66
The construction of high-dimensional global potential energy surfaces (PESs) from ab initio data has been a major challenge for decades. Advances in computer hardware, electronic structure theory, ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::145daa99da0bd3d8936c4718c10128f0
https://doi.org/10.1021/acs.jctc.9b01006
https://doi.org/10.1021/acs.jctc.9b01006
Dynamics and mechanisms of the F− + CH3Br(v = 0) → Br− + CH3F (SN2 via Walden inversion, front-side attack, and double inversion), F− + inverted-CH3Br (induced inversion), HF + CH2Br− (proton abstraction), and FH⋯Br− + 1CH2 reactions ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f53001cf88d50e3a85331d04d851c492
http://doi.org/10.1063/5.0065209
http://doi.org/10.1063/5.0065209
Autor:
Jennifer, Meyer, Viktor, Tajti, Eduardo, Carrascosa, Tibor, Győri, Martin, Stei, Tim, Michaelsen, Björn, Bastian, Gábor, Czakó, Roland, Wester
Publikováno v:
Nature chemistry. 13(10)
Chemical reaction dynamics are studied to monitor and understand the concerted motion of several atoms while they rearrange from reactants to products. When the number of atoms involved increases, the number of pathways, transition states and product
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::2715c8039be871eada9c95521476bd30
https://pubmed.ncbi.nlm.nih.gov/34373599
https://pubmed.ncbi.nlm.nih.gov/34373599
Publikováno v:
The Journal of Physical Chemistry Letters
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-atom reactions in the early 2010s. Here, we take a significant step forward by reporting accurate dyna
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::c7d92cd861846fd7de498fec20a3cd1b
https://pubmed.ncbi.nlm.nih.gov/32441943
https://pubmed.ncbi.nlm.nih.gov/32441943