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Tajti, Attila
100  Ergebnisse:
Personensuche X
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1

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/..
 
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2

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/..
 
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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/..
 
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4

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/..
 
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5

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/..
 
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6

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/..
 
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7

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/..
 
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8

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/..
 
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9

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/..
 
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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/..
 
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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/..
 
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12

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/..
 
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13

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/..
 
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14

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/..
 
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15

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/..
 
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