Szerző: " Czakó Gábor"

Papp Dóra; Tajti Viktor; Avila Blanco Gustavo; Mátyus Edit; Czakó Gábor: CH 4 ·F − revisited: full-dimensional ab initio potential energy surface and variational vibrational states.
MOLECULAR PHYSICS, 121 (11-12). ISSN 0026-8976 (2023)

Nacsa András Bence; Tajti Viktor; Czakó Gábor: Dynamics of the Cl− + CH3I reaction on a high-level ab initio analytical potential energy surface.
JOURNAL OF CHEMICAL PHYSICS, 158 (19). ISSN 0021-9606 (2023)

Dékány Attila Ádám; Czakó Gábor: Exploring the versatile reactivity of the F− + SiH3Cl system on a full-dimensional coupled-cluster potential energy surface.
JOURNAL OF CHEMICAL PHYSICS, 158 (22). ISSN 0021-9606 (2023)

Yin Cangtao; Czakó Gábor: Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X 1 Σ + ) + C 2 H 5 → I( 2 P 3/2 ) + C 2 H 6 reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24 (47). pp. 29084-29091. ISSN 1463-9076 (2022)

Tóth Petra; Szűcs Tímea; Czakó Gábor: Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH3CN Reaction.
JOURNAL OF PHYSICAL CHEMISTRY A, 126 (18). pp. 2802-2810. ISSN 1089-5639 (2022)

Nacsa András Bence; Czakó Gábor: Benchmark Ab Initio Determination of the Conformers, Proton Affinities, and Gas-Phase Basicities of Cysteine.
JOURNAL OF PHYSICAL CHEMISTRY A, 126 (51). pp. 9667-9679. ISSN 1089-5639 (2022)

Szűcs Tímea; Czakó Gábor: Benchmark ab initio potential energy surface mapping of the F + CH 3 NH 2 reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24 (34). pp. 20249-20257. ISSN 1463-9076 (2022)

Dékány Attila Ádám; Czakó Gábor: Benchmark ab initio proton affinity and gas‐phase basicity of α‐alanine based on coupled‐cluster theory and statistical mechanics.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 43 (1). pp. 19-28. ISSN 0192-8651 (2022)

Gruber Balázs; Tajti Viktor; Czakó Gábor: Full-dimensional automated potential energy surface development and dynamics for the OH + C 2 H 6 reaction.
JOURNAL OF CHEMICAL PHYSICS, 157 (7). ISSN 0021-9606 (2022)

Yin Cangtao; Tajti Viktor; Czakó Gábor: Full-dimensional potential energy surface development and dynamics for the HBr + C2H5 → Br(2P3/2) + C2H6 reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24 (40). pp. 24784-24792. ISSN 1463-9076 (2022)

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)

Papp Dóra; Czakó Gábor: Rotational Mode-Specificity in the Cl + C2H6 -> HCl + C2H5 Reaction.
JOURNAL OF PHYSICAL CHEMISTRY A, 126 (16). pp. 2551-2560. ISSN 1089-5639 (2022)

Kerekes Zsolt; Tasi Domonkos Attila; Czakó Gábor: SN2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN-+ CH3Y [Y = F, Cl, Br, and I] Systems.
JOURNAL OF PHYSICAL CHEMISTRY A, 126 (6). pp. 889-900. ISSN 1089-5639 (2022)

Tasi Domonkos Attila; Czakó Gábor: Unconventional S(N)2 retention pathways induced by complex formation: High-level dynamics investigation of the NH2- + CH3I polyatomic reaction.
JOURNAL OF CHEMICAL PHYSICS, 156 (18). Terjedelem: 7 p.-Azonosító: 184306. ISSN 0021-9606 (2022)

Tajti Viktor; Czakó Gábor: Vibrational mode-specific dynamics of the F- + CH3CH2Cl multi-channel reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24 (14). pp. 8166-8181. ISSN 1463-9076 (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)

Nacsa András Bence; Czakó Gábor: Benchmark ab initio proton affinity of glycine.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23 (16). pp. 9663-9671. ISSN 1463-9076 (2021)

Szűcs Tímea; Czakó Gábor: Benchmark ab initio stationary-point characterization of the complex potential energy surface of the multi-channel Cl + CH 3 NH 2 reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23 (17). pp. 10347-10356. ISSN 1463-9076 (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)

Papp Dóra; Czakó Gábor: Facilitated inversion complicates the stereodynamics of an S(N)2 reaction at nitrogen center dagger.
CHEMICAL SCIENCE, 12 (15). pp. 5410-5418. ISSN 2041-6520 (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)

Dékány Attila Ádám; Kovács Gyula Z.; Czakó Gábor: High-Level Systematic Ab Initio Comparison of Carbon- and Silicon-Centered SN2 Reactions.
JOURNAL OF PHYSICAL CHEMISTRY A, 125 (44). pp. 9645-9657. ISSN 1089-5639 (2021)

Tasi Domonkos Attila; Czakó Gábor: Uncovering an oxide ion substitution for the OH − + CH 3 F reaction.
CHEMICAL SCIENCE, 12 (43). pp. 14369-14375. ISSN 2041-6520 (2021)

Papp Dóra; Czakó Gábor: Vibrational mode-specific dynamics of the F( 2 P 3/2 ) + C 2 H 6 → HF + C 2 H 5 reaction.
JOURNAL OF CHEMICAL PHYSICS, 155 (15). Terjedelem: 9-Azonosító: 154302. ISSN 0021-9606 (2021)

Papp Dóra; Li Jun; Guo Hua; Czakó Gábor: Vibrational mode-specificity in the dynamics of the Cl + C 2 H 6 → HCl + C 2 H 5 reaction.
JOURNAL OF CHEMICAL PHYSICS, 155 (11). Terjedelem: 10-Azonosító: 114303. ISSN 0021-9606 (2021)

Tasi Domonkos Attilaó; Tokaji Csenge; Czakó Gábor: A benchmark ab initio study of the complex potential energy surfaces of the OH- + CH3CH2Y [Y = F, Cl, Br, I] reactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23 (24). pp. 13526-13534. ISSN 1463-9076 (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)

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 Paszkál; Czakó Gábor: Rotational Mode Specificity in the F – + CH 3 I( v = 0, JK ) S N 2 and Proton-Transfer Reactions.
JOURNAL OF PHYSICAL CHEMISTRY A, 124 (43). pp. 8943-8948. ISSN 1089-5639 (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)