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Papp, Dóra, Gruber, Balázs, Czakó, Gábor (2019) 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). 396-408 doi:10.1039/c8cp06445h

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Reference TypeJournal (article/letter/editorial)
TitleDetailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions
JournalPhysical Chemistry Chemical Physics
AuthorsPapp, DóraAuthor
Gruber, BalázsAuthor
Czakó, GáborAuthor
Year2019Volume21
Issue1
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c8cp06445hSearch in ResearchGate
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Mindat Ref. ID4035952Long-form Identifiermindat:1:5:4035952:6
GUID0
Full ReferencePapp, Dóra, Gruber, Balázs, Czakó, Gábor (2019) 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). 396-408 doi:10.1039/c8cp06445h
Plain TextPapp, Dóra, Gruber, Balázs, Czakó, Gábor (2019) 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). 396-408 doi:10.1039/c8cp06445h
In(2019) Physical Chemistry Chemical Physics Vol. 21 (1) Royal Society of Chemistry (RSC)

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Gál, Dorina R., Papp, Dóra, Czakó, Gábor (2024) Benchmark ab initio characterization of the multi-channel Cl + CH3X [X = F, Cl, Br, I] reactive potential energy surfaces. Physical Chemistry Chemical Physics, 26 (25) 17695-17706 doi:10.1039/d4cp01578a
Ballay, Boldizsár, Szűcs, Tímea, Papp, Dóra, Czakó, Gábor (2023) Phosphorus-centered ion–molecule reactions: benchmark ab initio characterization of the potential energy surfaces of the X− + PH2Y [X, Y = F, Cl, Br, I] systems. Physical Chemistry Chemical Physics, 25 (42) 28925-28940 doi:10.1039/d3cp03733a
Tasi, Domonkos A., Czakó, Gábor (2024) Benchmark ab initio characterization of the complex potential energy surfaces of the HOO− + CH3Y [Y = F, Cl, Br, I] reactions. Physical Chemistry Chemical Physics, 26 (22). doi:10.1039/d4cp01071j
Hajdu, Bálint, Czakó, Gábor (2018) Benchmark ab Initio Characterization of the Complex Potential Energy Surfaces of the X– + NH2Y [X, Y = F, Cl, Br, I] Reactions. The Journal of Physical Chemistry A, 122 (7). 1886-1895 doi:10.1021/acs.jpca.7b11927
Tasi, Domonkos A., Tokaji, Csenge, Czakó, Gábor (2021) 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) 13526-13534 doi:10.1039/d1cp01303c
Czakó, Gábor, Győri, Tibor, Olasz, Balázs, Papp, Dóra, Szabó, István, Tajti, Viktor, Tasi, Domonkos A. (2020) Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces. Physical Chemistry Chemical Physics, 22 (8). 4298-4312 doi:10.1039/c9cp04944d
Szűcs, Tímea, Czakó, Gábor (2022) Benchmark ab initio potential energy surface mapping of the F + CH3NH2 reaction. Physical Chemistry Chemical Physics, 24 (34) 20249-20257 doi:10.1039/d2cp03006c
Gruber, Balázs, Czakó, Gábor (2023) High-level ab initio mapping of the multiple H-abstraction pathways of the OH + glycine reaction. Physical Chemistry Chemical Physics, 25 (6) 5271-5281 doi:10.1039/d2cp03049g
Gruber, Balázs; Czakó, Gábor (2025) Correction: High-level ab initio characterization of the OH + CH3NH2 reaction. Physical Chemistry Chemical Physics, 27 (16). doi:10.1039/d5cp90067k
Tasi, Domonkos A., Fábián, Zita, Czakó, Gábor (2019) Rethinking the X− + CH3Y [X = OH, SH, CN, NH2, PH2; Y = F, Cl, Br, I] SN2 reactions. Physical Chemistry Chemical Physics, 21 (15). 7924-7931 doi:10.1039/c8cp07850e
Czakó, Gábor, Gruber, Balázs, Papp, Dóra, Tajti, Viktor, Tasi, Domonkos A., Yin, Cangtao (2024) First-principles mode-specific reaction dynamics. Physical Chemistry Chemical Physics, 26 (22) 15818-15830 doi:10.1039/d4cp00417e
 
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