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Tajti, Attila
92
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Online (92)
Mediatypes
Articles (Online) (48)
OpenAccess-fulltext (44)
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english (71)
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1
Interpretation of molecular electron transport in ab initio..:
Jelenfi, Dávid P.
;
Tajti, Attila
;
Szalay, Péter G.
Journal of Computational Chemistry. 45 (2024) 23 - p. 1968-1979 , 2024
Link:
https://doi.org/10.1002/..
?
2
Ab initio investigation of excited state charge transfer pa..:
Shaalan Alag, Ahmed
;
Szalay, Péter G.
;
Tajti, Attila
Journal of Computational Chemistry. 45 (2024) 14 - p. 1078-1086 , 2024
Link:
https://doi.org/10.1002/..
?
3
Benchmarking Aspects of Ab Initio Fragment Models for Accur..:
Barcza, Bónis
;
Szirmai, Ádám B.
;
Tajti, Attila
..
Journal of Chemical Theory and Computation. 19 (2023) 12 - p. 3580-3600 , 2023
Link:
https://doi.org/10.1021/..
?
4
Polyaromatic hydrocarbons with an imperfect aromatic system..:
Jelenfi, Dávid P.
;
Schneiker, Anita
;
Tajti, Attila
..
Molecular Physics. 121 (2022) 11-12 - p. , 2022
Link:
https://doi.org/10.1080/..
?
5
Performance of Multilevel Methods for Excited States:
Hégely, Bence
;
Szirmai, Ádám B.
;
Mester, Dávid
...
The Journal of Physical Chemistry A. 126 (2022) 37 - p. 6548-6557 , 2022
Link:
https://doi.org/10.1021/..
?
6
Introduction to the Péter Szalay special issue:
Tajti, Attila
;
Szabados, Ágnes
;
Kállay, Mihály
Molecular Physics. 121 (2022) 11-12 - p. , 2022
Link:
https://doi.org/10.1080/..
?
7
Ro-vibrational levels and their (e-f) splitting of acetylen..:
Nikitin, Andrei V.
;
Protasevich, Alexander E.
;
Rodina, Alena A.
...
Journal of Quantitative Spectroscopy and Radiative Transfer. 292 (2022) - p. 108349 , 2022
Link:
https://doi.org/10.1016/..
?
8
Accurate Prediction of Vertical Ionization Potentials and E..:
Shaalan Alag, Ahmed
;
Jelenfi, Dávid P.
;
Tajti, Attila
.
Journal of Chemical Theory and Computation. 18 (2022) 11 - p. 6794-6801 , 2022
Link:
https://doi.org/10.1021/..
?
9
Comparison of approximate intermolecular potentials for ab ..:
Barcza, Bónis
;
Szirmai, Ádám B.
;
Szántó, Katalin J.
..
Journal of Computational Chemistry. 43 (2022) 16 - p. 1079-1093 , 2022
Link:
https://doi.org/10.1002/..
?
10
Vibrational levels of formaldehyde: Calculations from new h..:
Nikitin, Andrei V.
;
Protasevich, Alexander E.
;
Rodina, Alena A.
...
Journal of Quantitative Spectroscopy and Radiative Transfer. 260 (2021) - p. 107478 , 2021
Link:
https://doi.org/10.1016/..
?
11
First-principles interpretation of electron transport throu..:
Jelenfi, Dávid P.
;
Tajti, Attila
;
Szalay, Péter G.
Molecular Physics. 119 (2021) 21-22 - p. , 2021
Link:
https://doi.org/10.1080/..
?
12
Potential energy surfaces of charge transfer states:
Kozma, Balázs
;
Berraud-Pache, Romain
;
Tajti, Attila
.
Molecular Physics. 118 (2020) 19-20 - p. , 2020
Link:
https://doi.org/10.1080/..
?
13
Diagonal Born–Oppenheimer corrections to the ground electro..:
Tajti, Attila
;
Szalay, Péter G.
;
Kochanov, Roman
.
Physical Chemistry Chemical Physics. 22 (2020) 42 - p. 24257-24269 , 2020
Link:
https://doi.org/10.1039/..
?
14
Improved Description of Charge-Transfer Potential Energy Su..:
Tajti, Attila
;
Kozma, Balázs
;
Szalay, Péter G.
Journal of Chemical Theory and Computation. 17 (2020) 1 - p. 439-449 , 2020
Link:
https://doi.org/10.1021/..
?
15
A New Benchmark Set for Excitation Energy of Charge Transfe..:
Kozma, Balázs
;
Tajti, Attila
;
Demoulin, Baptiste
...
Journal of Chemical Theory and Computation. 16 (2020) 7 - p. 4213-4225 , 2020
Link:
https://doi.org/10.1021/..
1-15