E-LIB Suche - Ergebnisse für: Lindh, Roland

1

Roadmap on methods and software for electronic structure ba..:

Blum, Volker ; Asahi, Ryoji ; Autschbach, Jochen...
Electronic Structure. , 2024

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

2

Transient spectroscopy from time-dependent electronic-struc..:

Aurbakken, Einar ; Ofstad, Benedicte Sverdrup ; Kristiansen, Håkon Emil...
Physical Review A. 109 (2024) 1 - p. , 2024

Link: https://doi.org/10.1103/..

3

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/..

4

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/..

5

A Brief Scientific Autobiography of Roland Lindh:

Lindh, Roland
The Journal of Physical Chemistry A. 128 (2024) 16 - p. 3049-3050 , 2024

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

6

Ultrafast electronic relaxation pathways of the molecular p..:

Borne, Kurtis D. ; Cooper, Joseph C. ; Ashfold, Michael N. R....
Nature Chemistry. 16 (2024) 4 - p. 499-505 , 2024

Link: https://doi.org/10.1038/..

7

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/..

8

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/..

9

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/..

10

Contributors:

, In: Theoretical and Computational Photochemistry,

Battaglia, Stefano ; Chu, Yi-Chun ; Corni, Stefano... - p. xi-xii , 2023

Link: https://doi.org/10.1016/..

11

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/..

12

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/..

13

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/..

14

One-centre corrected two-electron integrals in inner projec..:

De Chavez, Danjo ; Lindh, Roland
Molecular Physics. 122 (2023) 7-8 - p. , 2023

Link: https://doi.org/10.1080/..

15

Simulation Reveals the Chameleonic Behavior of Macrocycles:

Sethio, Daniel ; Poongavanam, Vasanthanathan ; Xiong, Ruisheng...
Journal of Chemical Information and Modeling. 63 (2022) 1 - p. 138-146 , 2022

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