Items where Author is "Czakó, Gábor"

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)

Gruber, Balázs, Czakó, Gábor: Benchmarkab initiocharacterization of the abstraction and substitution pathways of the OH + CH4/C(2)H(6)reactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (26). pp. 14560-14569. ISSN 1463-9076 (2020)

Orján, Erik Márk, Nacsa, András Bence, Czakó, Gábor: Conformers of dehydrogenated glycine isomers.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 41 (22). pp. 2001-2014. ISSN 0192-8651 (2020)

Avila, Gustavo, Papp, Dóra, Czakó, Gábor, Mátyus, Edit: Exact quantum dynamics background of dispersion interactions: case study for CH 4 ·Ar in full (12) dimensions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (5). pp. 2792-2802. ISSN 1463-9076 (2020)

Papp, Dóra, Czakó, Gábor: Full-dimensional MRCI-F12 potential energy surface and dynamics of the F( 2 P 3/2 ) + C 2 H 6 → HF + C 2 H 5 reaction.
JOURNAL OF CHEMICAL PHYSICS, 153 (6). Azonosító: 064305-Terjedelem: 8 p. ISSN 0021-9606 (2020)

Papp, Paszkál, Tajti, Viktor, Czakó, Gábor: Numerical separation of the front-side attack and double-inversion retention pathways of SN2 reactions.
CHEMICAL PHYSICS LETTERS, 755. Azonosító: 137780-Terjdelem: 7 p. ISSN 0009-2614 (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)

Czakó, Gábor: Alapvető kémiai reakciók dinamikájának és mechanizmusainak vizsgálata.
MAGYAR KÉMIAI FOLYÓIRAT - KÉMIAI KÖZLEMÉNYEK (1997-), 125 (3). pp. 100-104. ISSN 1418-9933 (2019)

Papp, Dóra, Gruber, Balázs, Czakó, Gábor: Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21 (1). pp. 396-408. ISSN 1463-9076 (2019)

Bastian, Björn, Carrascosa, Eduardo, Kaiser, Alexander, Meyer, Jennifer, Michaelsen, Tim, Czakó, Gábor, Hase, William L., Wester, Roland: Dynamics of proton transfer from ArH+ to CO.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 438. pp. 175-185. ISSN 1387-3806 (2019)

Olasz, Balázs, Czakó, Gábor: High-Level-Optimized Stationary Points for the F-(H2O) + CH3I System: Proposing a New Water-Induced Double-Inversion Pathway.
JOURNAL OF PHYSICAL CHEMISTRY A, 123 (2). pp. 454-462. ISSN 1089-5639 (2019)

Tasi, Domonkos Attila, Fábián, Zita, Czakó, Gábor: Rethinking the X- + CH3Y [X = OH, SH, CN, NH2, PH2; Y = F, Cl, Br, I] S(N)2 reactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21 (15). pp. 7924-7931. ISSN 1463-9076 (2019)

Olasz, Balázs, Czakó, Gábor: Uncovering the role of the stationary points in the dynamics of the F- + CH3I reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21 (3). pp. 1578-1586. ISSN 1463-9076 (2019)

Hajdu, Bálint, Czakó, Gábor: Benchmark ab Initio Characterization of the Complex Potential Energy Surfaces of the X- + NH2Y [X, Y = F, CI, Br, I] Reactions.
JOURNAL OF PHYSICAL CHEMISTRY A, 122 (7). pp. 1886-1895. ISSN 1089-5639 (2018)

Tasi, Domonkos Attila, Fábián, Zita, Czakó, Gábor: Benchmark ab Initio Characterization of the Inversion and Retention Pathways of the OH- + CH3Y [Y = F, Cl, Br, I] S(N)2 Reactions.
JOURNAL OF PHYSICAL CHEMISTRY A, 122 (26). pp. 5773-5780. ISSN 1089-5639 (2018)

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)

Tasi, Gyula, Czakó, Gábor, Horváth, Dezső, Tóth, Ágota: Elméleti kémiai és nemlineáris dinamikai kutatások a Szegedi Tudományegyetem Kémiai Intézetében.
MAGYAR KÉMIKUSOK LAPJA, 73 (6). pp. 178-182. ISSN 0025-0163 (2018)

Góger, Szabolcs, Szabó, Péter, Czakó, Gábor, Lendvay, György: Flame inhibition chemistry: Rate coefficients of the reactions of HBr with CH3 and OH radicals at high temperatures determined by quasiclassical trajectory calculations.
ENERGY AND FUELS, 32 (10). pp. 10100-10105. ISSN 0887-0624 (2018)

Olasz, Balázs, Czakó, Gábor: Mode-Specific Quasiclassical Dynamics of the F – + CH 3 I S N 2 and Proton-Transfer Reactions.
JOURNAL OF PHYSICAL CHEMISTRY A, 122 (41). pp. 8143-8151. ISSN 1089-5639 (2018)

Stei, Martin, Carrascosa, Eduardo, Dörfler, Alexander, Meyer, Jennifer, Olasz, Balázs, Czakó, Gábor, Li, Anyang, Guo, Hua, Wester, Roland: Stretching vibration is a spectator in nucleophilic substitution.
SCIENCE ADVANCES, 4 (7). Azonosító: eaas9544-Terjedelem: 8.o. ISSN 2375-2548 (2018)

Szabó, István, Czakó, Gábor: Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the Cl- + CH3I Reaction.
JOURNAL OF PHYSICAL CHEMISTRY A, 121 (30). pp. 5748-5757. ISSN 1089-5639 (2017)

Tajti, Viktor, Czakó, Gábor: Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the F- + CH3CH2CI Reaction.
JOURNAL OF PHYSICAL CHEMISTRY A, 121 (14). pp. 2847-2854. ISSN 1089-5639 (2017)

Szabó, István, Olasz, Balázs, Czakó, Gábor: Deciphering front-side complex formation in S(N)2 reactions via dynamics mapping.
Journal of Physical Chemistry Letters, 8 (13). pp. 2917-2923. ISSN 1948-7185 (2017)

Pan, Huilin, Wang, Fengyan, Czakó, Gábor, Liu, Kopin: Direct mapping of the angle-dependent barrier to reaction for Cl + CHD3 using polarized scattering data.
NATURE CHEMISTRY, 9 (12). pp. 1175-1180. ISSN 1755-4330 (2017)

Krotos, László, Czakó, Gábor: Does the Cl + CH4 -> H + CH3Cl Reaction Proceed via Walden Inversion?
JOURNAL OF PHYSICAL CHEMISTRY A, 121 (49). pp. 9415-9420. ISSN 1089-5639 (2017)

Szabó, István, Czakó, Gábor: Dynamics and Novel Mechanisms of S(N)2 Reactions on ab lnitio Analytical Potential Energy Surfaces.
JOURNAL OF PHYSICAL CHEMISTRY A, 121 (47). pp. 9005-9019. ISSN 1089-5639 (2017)

Olasz, Balázs, Szabó, István, Czakó, Gábor: High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.
CHEMICAL SCIENCE, 8 (4). pp. 3164-3170. ISSN 2041-6520 (2017)

Stei, Martin, Carrascosa, Eduardo, Kainz, Martin A., Kelkar, Aditya H., Meyer, Jennifer, Szabó, István, Czakó, Gábor, Wester, Roland: Influence of the leaving group on the dynamics of a gas-phase S(N)2 reaction.
NATURE CHEMISTRY, 8 (2). pp. 151-156. ISSN 1755-4330 (2016)

Wang, Yan, Song, Hongwei, Szabó, István, Czakó, Gábor, Guo, Hua, Yang, Minghui: Mode-Specific S(N)2 Reaction Dynamics.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7 (17). pp. 3322-3327. ISSN 1948-7185 (2016)

Szabó, István, Czakó, Gábor: Mode-specific multi-channel dynamics of the F- + CHD2Cl reaction on a global ab initio potential energy surface.
JOURNAL OF CHEMICAL PHYSICS, 145 (13). Azonosító: 134303-Terjedelem: 16.o. ISSN 0021-9606 (2016)