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Maitra, Neepa T.
196  Ergebnisse:
Personensuche X
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1

Exact-Factorization-Based Surface Hopping without Velocity ..:

Dupuy, Lucien ; Rikus, Anton ; Maitra, Neepa T.
The Journal of Physical Chemistry Letters.  15 (2024)  10 - p. 2643-2649 , 2024
Link: https://doi.org/10.1021/..
 
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2

Nonadiabatic dynamics with classical trajectories: The prob..:

Villaseco Arribas, Evaristo ; Maitra, Neepa T. ; Agostini, Federica
The Journal of Chemical Physics.  160 (2024)  5 - p. , 2024
Link: https://doi.org/10.1063/..
 
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3

Curing the Divergence in Time-Dependent Density Functional ..:

Dar, Davood ; Roy, Saswata ; Maitra, Neepa T.
The Journal of Physical Chemistry Letters.  14 (2023)  13 - p. 3186-3192 , 2023
Link: https://doi.org/10.1021/..
 
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4

Energy-conserving coupled trajectory mixed quantum–classica..:

Villaseco Arribas, Evaristo ; Maitra, Neepa T.
The Journal of Chemical Physics.  158 (2023)  16 - p. , 2023
Link: https://doi.org/10.1063/..
 
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5

Oscillator strengths and excited-state couplings for double..:

Dar, Davood B. ; Maitra, Neepa T.
The Journal of Chemical Physics.  159 (2023)  21 - p. , 2023
Link: https://doi.org/10.1063/..
 
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6

Significance of Energy Conservation in Coupled-Trajectory A..:

Arribas, Evaristo Villaseco ; Ibele, Lea M. ; Lauvergnat, David..
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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7

Non-adiabatic approximations in time-dependent density func..:

Lacombe, Lionel ; Maitra, Neepa T.
npj Computational Materials.  9 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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8

Different flavors of exact-factorization-based mixed quantu..:

Villaseco Arribas, Evaristo ; Vindel-Zandbergen, Patricia ; Roy, Saswata.
Physical Chemistry Chemical Physics.  25 (2023)  38 - p. 26380-26395 , 2023
Link: https://doi.org/10.1039/..
 
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9

Exact-Factorization-Based Surface Hopping for Multistate Dy..:

Vindel-Zandbergen, Patricia ; Matsika, Spiridoula ; Maitra, Neepa T.
The Journal of Physical Chemistry Letters.  13 (2022)  7 - p. 1785-1790 , 2022
Link: https://doi.org/10.1021/..
 
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10

Analysis of the classical trajectory treatment of photon dy..:

Rosenzweig, Bart ; Hoffmann, Norah M. ; Lacombe, Lionel.
The Journal of Chemical Physics.  156 (2022)  5 - p. , 2022
Link: https://doi.org/10.1063/..
 
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11

Exact Factorization Adventures: A Promising Approach for No..:

Villaseco Arribas, Evaristo ; Agostini, Federica ; Maitra, Neepa T.
Molecules.  27 (2022)  13 - p. 4002 , 2022
Link: https://doi.org/10.3390/..
 
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12

Case studies of the time-dependent potential energy surface..:

Martinez, Phillip ; Rosenzweig, Bart ; Hoffmann, Norah M...
The Journal of Chemical Physics.  154 (2021)  1 - p. , 2021
Link: https://doi.org/10.1063/..
 
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13

Exact time-dependent density-functional theory for nonpertu..:

Dar, Davood ; Lacombe, Lionel ; Feist, Johannes.
Physical Review A.  104 (2021)  3 - p. , 2021
Link: https://doi.org/10.1103/..
 
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14

Study of the Decoherence Correction Derived from the Exact ..:

Vindel-Zandbergen, Patricia ; Ibele, Lea M. ; Ha, Jong-Kwon...
Journal of Chemical Theory and Computation.  17 (2021)  7 - p. 3852-3862 , 2021
Link: https://doi.org/10.1021/..
 
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15

Minimizing the Time-Dependent Density Functional Error in E..:

Lacombe, Lionel ; Maitra, Neepa T.
The Journal of Physical Chemistry Letters.  12 (2021)  35 - p. 8554-8559 , 2021
Link: https://doi.org/10.1021/..
 
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