E-LIB Suche - Ergebnisse für: Fdez. Galván, Ignacio

1

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/..

2

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/..

3

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/..

4

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/..

5

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/..

6

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/..

7

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/..

8

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/..

9

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/..

10

Machine learning for analysing ab initio molecular dynamics..:

Häse, Florian ; Galván, Ignacio Fdez. ; Aspuru-Guzik, Alán..
Journal of Physics: Conference Series. 1412 (2020) 4 - p. 042003 , 2020

Link: https://doi.org/10.1088/..

11

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/..

12

Exact semi-classical light–matter interaction operator appl..:

Delcey, Mickaël G. ; Couto, Rafael Carvalho ; Sørensen, Lasse Kragh...
The Journal of Chemical Physics. 153 (2020) 2 - p. , 2020

Link: https://doi.org/10.1063/..

13

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/..

14

Restricted-Variance Constrained, Reaction Path, and Transit..:

Fdez. Galván, Ignacio ; Raggi, Gerardo ; Lindh, Roland
Journal of Chemical Theory and Computation. 17 (2020) 1 - p. 571-582 , 2020

Link: https://doi.org/10.1021/..

15

Impact of Excited-State Antiaromaticity Relief in a Fundame..:

Slanina, Tomáš ; Ayub, Rabia ; Toldo, Josene...
Journal of the American Chemical Society. 142 (2020) 25 - p. 10942-10954 , 2020

Link: https://doi.org/10.1021/..