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The Journal of Chemical Physics
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March 15, 2022
Full-dimensional MRCI-F12 potential energy surface and dynamics of the F(<sup>2</sup>P<sub>3/2</sub>) + C<sub>2</sub>H<sub>6</sub> → HF + C<sub>2</sub>H<sub>5</sub> reaction
Dóra Papp, Gábor Czakó
Chemical Science
|
June 25, 2021
Facilitated inversion complicates the stereodynamics of an S<sub>N</sub>2 reaction at nitrogen center
Dóra Papp, Gábor Czakó
The Journal of Physical Chemistry. A
|
April 15, 2022
Rotational Mode-Specificity in the Cl + C<sub>2</sub>H<sub>6</sub> → HCl + C<sub>2</sub>H<sub>5</sub> Reaction
Dóra Papp, Gábor Czakó
The Journal of Chemical Physics
|
October 23, 2021
Vibrational mode-specific dynamics of the F(<sup>2</sup>P<sub>3/2</sub>) + C<sub>2</sub>H<sub>6</sub> → HF + C<sub>2</sub>H<sub>5</sub> reaction
Dóra Papp, Gábor Czakó
Physical Chemistry Chemical Physics : PCCP
|
December 8, 2018
Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C<sub>2</sub>H<sub>6</sub> [X = F, Cl, Br, I] reactions
Dóra Papp, Balázs Gruber, Gábor Czakó
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
September 12, 2023
Alternating Stereospecificity upon Central-Atom Change: Dynamics of the F<sup>-</sup> +PH<sub>2</sub> Cl S<sub>N</sub> 2 Reaction Compared to its C- and N-Centered Analogues
Anett Giricz, Gábor Czakó, Dóra Papp
The Journal of Chemical Physics
|
September 10, 2017
A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H<sub>2</sub>He<sup>+</sup> and H<sub>2</sub>⋅CO systems
Dóra Papp, Tamás Szidarovszky, Attila G Császár
Physical Chemistry Chemical Physics : PCCP
|
June 13, 2024
Benchmark <i>ab initio</i> characterization of the multi-channel Cl + CH<sub>3</sub>X [X = F, Cl, Br, I] reactive potential energy surfaces
Dorina R Gál, Dóra Papp, Gábor Czakó
ACS Physical Chemistry Au
|
June 1, 2026
Leaving-Group Effects in S<sub>N</sub>2@P: Potential Energy Surface and Dynamics of the F <b><sup>-</sup></b> + PH<sub>2</sub>I Reaction Compared to Its Cl <b><sup>-</sup></b> ‑Leaving-Group Analogue
Laura C Erdei, Dóra Papp, Gábor Czakó
The Journal of Physical Chemistry Letters
|
May 23, 2020
Theory Finally Agrees with Experiment for the Dynamics of the Cl + C<sub>2</sub>H<sub>6</sub> Reaction
Dóra Papp, Viktor Tajti, Tibor Győri, et al.
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Search research articles
Search
Showing results (1-10 of 27) with videos related to
Sort By:
Page
of 3
The Journal of Chemical Physics
|
March 15, 2022
Full-dimensional MRCI-F12 potential energy surface and dynamics of the F(<sup>2</sup>P<sub>3/2</sub>) + C<sub>2</sub>H<sub>6</sub> → HF + C<sub>2</sub>H<sub>5</sub> reaction
Dóra Papp, Gábor Czakó
Chemical Science
|
June 25, 2021
Facilitated inversion complicates the stereodynamics of an S<sub>N</sub>2 reaction at nitrogen center
Dóra Papp, Gábor Czakó
The Journal of Physical Chemistry. A
|
April 15, 2022
Rotational Mode-Specificity in the Cl + C<sub>2</sub>H<sub>6</sub> → HCl + C<sub>2</sub>H<sub>5</sub> Reaction
Dóra Papp, Gábor Czakó
The Journal of Chemical Physics
|
October 23, 2021
Vibrational mode-specific dynamics of the F(<sup>2</sup>P<sub>3/2</sub>) + C<sub>2</sub>H<sub>6</sub> → HF + C<sub>2</sub>H<sub>5</sub> reaction
Dóra Papp, Gábor Czakó
Physical Chemistry Chemical Physics : PCCP
|
December 8, 2018
Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C<sub>2</sub>H<sub>6</sub> [X = F, Cl, Br, I] reactions
Dóra Papp, Balázs Gruber, Gábor Czakó
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
September 12, 2023
Alternating Stereospecificity upon Central-Atom Change: Dynamics of the F<sup>-</sup> +PH<sub>2</sub> Cl S<sub>N</sub> 2 Reaction Compared to its C- and N-Centered Analogues
Anett Giricz, Gábor Czakó, Dóra Papp
The Journal of Chemical Physics
|
September 10, 2017
A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H<sub>2</sub>He<sup>+</sup> and H<sub>2</sub>⋅CO systems
Dóra Papp, Tamás Szidarovszky, Attila G Császár
Physical Chemistry Chemical Physics : PCCP
|
June 13, 2024
Benchmark <i>ab initio</i> characterization of the multi-channel Cl + CH<sub>3</sub>X [X = F, Cl, Br, I] reactive potential energy surfaces
Dorina R Gál, Dóra Papp, Gábor Czakó
ACS Physical Chemistry Au
|
June 1, 2026
Leaving-Group Effects in S<sub>N</sub>2@P: Potential Energy Surface and Dynamics of the F <b><sup>-</sup></b> + PH<sub>2</sub>I Reaction Compared to Its Cl <b><sup>-</sup></b> ‑Leaving-Group Analogue
Laura C Erdei, Dóra Papp, Gábor Czakó
The Journal of Physical Chemistry Letters
|
May 23, 2020
Theory Finally Agrees with Experiment for the Dynamics of the Cl + C<sub>2</sub>H<sub>6</sub> Reaction
Dóra Papp, Viktor Tajti, Tibor Győri, et al.
Page
of 3