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Győri Tibor; Czakó Gábor:
ManyHF: A pragmatic automated method of finding lower-energy Hartree–Fock solutions for potential energy surface development.
JOURNAL OF CHEMICAL PHYSICS, 156 (7).
Terjedelem: 6 p.-Azonosító: 071101.
ISSN 0021-9606
(2022)
Meyer Jennifer; Tajti Viktor; Carrascosa Eduardo; Győri Tibor; Stei Martin; Michaelsen Tim; Bastian Björn; Czakó Gábor; Wester Roland:
Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F- + CH3CH2Cl reaction.
NATURE CHEMISTRY, 13 (10).
pp. 977-981.
ISSN 1755-4330
(2021)
Tajti Viktor; Győri Tibor; Czakó Gábor:
Detailed quasiclassical dynamics of the F − + CH 3 Br reaction on an ab initio analytical potential energy surface.
JOURNAL OF CHEMICAL PHYSICS, 155 (12).
Terjedelem: 11-Azonosító: 124301.
ISSN 0021-9606
(2021)
Czakó Gábor; Győri Tibor; Papp Dóra; Tajti Viktor; Tasi Domonkos Attila:
First-Principles Reaction Dynamics beyond Six-Atom Systems.
JOURNAL OF PHYSICAL CHEMISTRY A, 125 (12).
pp. 2385-2393.
ISSN 1089-5639
(2021)
Győri Tibor; Czakó Gábor:
Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the robosurfer Program System.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (1).
pp. 51-66.
ISSN 1549-9618
(2020)
Czakó Gábor; Győri Tibor; Olasz Balázs; Papp Dóra; Szabó István; Tajti Viktor; Tasi Domonkos Attilaó:
Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and S N 2 potential energy surfaces.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (8).
pp. 4298-4312.
ISSN 1463-9076
(2020)
Tasi Domonkos Attilaó; Győri Tibor; Czakó Gábor:
On the development of a gold-standard potential energy surface for the OH − + CH 3 I reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (7).
pp. 3775-3778.
ISSN 1463-9076
(2020)
Papp Dóra; Tajti Viktor; Győri Tibor; Czakó Gábor:
Theory Finally Agrees with Experiment for the Dynamics of the Cl + C 2 H 6 Reaction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11 (12).
pp. 4762-4767.
ISSN 1948-7185
(2020)
Győri Tibor; Olasz Balázs; Paragi Gábor; Czakó Gábor:
Effects of the Level of Electronic Structure Theory on the Dynamics of the F- + CH3I Reaction.
JOURNAL OF PHYSICAL CHEMISTRY A, 122 (13).
pp. 3353-3364.
ISSN 1089-5639
(2018)
