Szerző: " Papp Dóra"

Gál Dorina R.; Papp Dóra; Czakó Gábor: 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). pp. 17695-17706. ISSN 1463-9076 (2024)

Horváth Kitti; Tajti Viktor; Papp Dóra; Czakó Gábor: Dynamics of the HCl + C2H5 Multichannel Reaction on a Full-Dimensional Ab Initio Potential Energy Surface.
JOURNAL OF PHYSICAL CHEMISTRY A, 128 (22). pp. 4474-4482. ISSN 1089-5639 (2024)

Czakó Gábor; Gruber Balázs; Papp Dóra; Tajti Viktor; Tasi Domonkos Attila; Yin Cangtao: First-principles mode-specific reaction dynamics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26 (22). pp. 15818-15830. ISSN 1463-9076 (2024)

Ayasli Atilay; Tóth Petra; Michaelsen Tim; Gstir Thomas; Zappa Fabio; Papp Dóra; Czakó Gábor; Wester Roland: Imaging the Ion–Molecule Reaction Dynamics of O – + CD 4.
JOURNAL OF PHYSICAL CHEMISTRY A, 128 (16). pp. 3078-3085. ISSN 1089-5639 (2024)

Giricz Anett; Czakó Gábor; Papp Dóra: Alternating Stereospecificity upon Central-Atom Change: Dynamics of the F−+PH2Cl SN2 Reaction Compared to its C- and N-Centered Analogues.
CHEMISTRY-A EUROPEAN JOURNAL, 29 (58). ISSN 0947-6539 (2023)

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)

Ballay Boldizsar; Szűcs Tímea; Papp Dóra; Czakó Gábor: Phosphorus-centered ion-molecule reactions: benchmark ab initio characterization of the potential energy surfaces of the X<SUP>-</SUP> + PH₂Y [X, Y = F, Cl, Br, I] systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25 (42). pp. 28925-28940. ISSN 1463-9076 (2023)

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)

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)

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)

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)

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 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)

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)