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X
Fdez. Galván, Ignacio
127  Ergebnisse:
Personensuche X
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1

Minimum-Energy Conical Intersections by Compressed Multista..:

Calio, Paul B. ; Hermes, Matthew R. ; Bao, Jie J....
The Journal of Physical Chemistry A.  128 (2024)  9 - p. 1698-1706 , 2024
Link: https://doi.org/10.1021/..
 
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2

A Story of Three Levels of Sophistication in SCF/KS-DFT Orb..:

Sethio, Daniel ; Azzopardi, Emily ; Fdez. Galván, Ignacio.
The Journal of Physical Chemistry A.  128 (2024)  12 - p. 2472-2486 , 2024
Link: https://doi.org/10.1021/..
 
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3

Multiconfigurational quantum chemistry: The CASPT2 method:

, In: Theoretical and Computational Photochemistry,
Battaglia, Stefano ; Fdez. Galván, Ignacio ; Lindh, Roland - p. 135-162 , 2023
Link: https://doi.org/10.1016/..
 
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4

Smooth Things Come in Threes: A Diabatic Surrogate Model fo..:

Fdez. Galván, Ignacio ; Lindh, Roland
Journal of Chemical Theory and Computation.  19 (2023)  11 - p. 3418-3427 , 2023
Link: https://doi.org/10.1021/..
 
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5

The OpenMolcas Web: A Community-Driven Approach to Advancin..:

Li Manni, Giovanni ; Fdez. Galván, Ignacio ; Alavi, Ali...
Journal of Chemical Theory and Computation.  19 (2023)  20 - p. 6933-6991 , 2023
Link: https://doi.org/10.1021/..
 
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6

Contributors:

, In: Quantum Chemistry in the Age of Machine Learning,
Afzal, Mohammad Atif Faiz ; Barbatti, Mario ; Battaglia, Stefano... - p. xi-xiv , 2023
Link: https://doi.org/10.1016/..
 
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7

Molecular structure optimizations with Gaussian process reg..:

, In: Quantum Chemistry in the Age of Machine Learning,
Lindh, Roland ; Fdez. Galván, Ignacio - p. 391-428 , 2023
Link: https://doi.org/10.1016/..
 
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8

Contributors:

, In: Theoretical and Computational Photochemistry,
Battaglia, Stefano ; Chu, Yi-Chun ; Corni, Stefano... - p. xi-xii , 2023
Link: https://doi.org/10.1016/..
 
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9

The versatility of the Cholesky decomposition in electronic..:

Pedersen, Thomas Bondo ; Lehtola, Susi ; Fdez. Galván, Ignacio.
WIREs Computational Molecular Science.  14 (2023)  1 - p. , 2023
Link: https://doi.org/10.1002/..
 
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10

Characterizing Conical Intersections in DNA/RNA Nucleobases..:

Cuéllar-Zuquin, Juliana ; Pepino, Ana Julieta ; Fdez. Galván, Ignacio...
Journal of Chemical Theory and Computation.  19 (2023)  22 - p. 8258-8272 , 2023
Link: https://doi.org/10.1021/..
 
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11

Role of conical intersection seam topography in the chemiex..:

Fdez. Galván, Ignacio ; Brakestad, Anders ; Vacher, Morgane
Physical Chemistry Chemical Physics.  24 (2022)  3 - p. 1638-1653 , 2022
Link: https://doi.org/10.1039/..
 
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12

Regularized CASPT2: an Intruder-State-Free Approach:

Battaglia, Stefano ; Fransén, Lina ; Fdez. Galván, Ignacio.
Journal of Chemical Theory and Computation.  18 (2022)  8 - p. 4814-4825 , 2022
Link: https://doi.org/10.1021/..
 
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13

Photophysical characterization and fluorescence cell imagin..:

Doloczki, Susanne ; Holmberg, Karl O. ; Fdez. Galván, Ignacio..
RSC Advances.  12 (2022)  23 - p. 14544-14550 , 2022
Link: https://doi.org/10.1039/..
 
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14

Restricted-Variance Molecular Geometry Optimization Based o..:

Raggi, Gerardo ; Galván, Ignacio Fdez. ; Ritterhoff, Christian L...
Journal of Chemical Theory and Computation.  16 (2020)  6 - p. 3989-4001 , 2020
Link: https://doi.org/10.1021/..
 
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15

Non-radiative decay and fragmentation in water molecules af..:

Sankari, Anna ; Stråhlman, Christian ; Sankari, Rami...
The Journal of Chemical Physics.  152 (2020)  7 - p. 074302 , 2020
Link: https://doi.org/10.1063/..
 
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