E-LIB Suche - Ergebnisse für: Garavelli, Marco

1

WFOT: A Wave Function Overlap Tool between Single- and Mult..:

Loreti, Alessandro ; Freixas, Victor Manuel ; Avagliano, Davide...
Journal of Chemical Theory and Computation. , 2024

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

2

Sub-100-fs energy transfer in coenzyme NADH is a coherent p..:

Jaiswal, Vishal Kumar ; Aranda Ruiz, Daniel ; Petropoulos, Vasilis...
Nature Communications. 15 (2024) 1 - p. , 2024

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

3

Modeling solvent effects and convergence of 31P‐NMR shieldi..:

Calcagno, Francesco ; Maryasin, Boris ; Garavelli, Marco..
Journal of Computational Chemistry. , 2024

Link: https://doi.org/10.1002/..

4

Modeling pH-Dependent Biomolecular Photochemistry:

Pieri, Elisa ; Weingart, Oliver ; Huix-Rotllant, Miquel...
Journal of Chemical Theory and Computation. , 2024

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

5

Reconciling TD‐DFT and CASPT2 electronic structure methods ..:

Jaiswal, Vishal Kumar ; Taddei, Mario ; Nascimento, Daniel R....
Photochemistry and Photobiology. 100 (2024) 2 - p. 443-452 , 2024

Link: https://doi.org/10.1111/..

6

Retinal photoisomerization versus counterion protonation in..:

Malakar, Partha ; Gholami, Samira ; Aarabi, Mohammad...
Nature Communications. 15 (2024) 1 - p. , 2024

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

7

Modus Operandi of a Pedalo-Type Molecular Switch: Insight f..:

Taddei, Mario ; Garavelli, Marco ; Amirjalayer, Saeed..
Molecules. 28 (2023) 2 - p. 816 , 2023

Link: https://doi.org/10.3390/..

8

Separating Convective from Diffusive Mass Transport Mechani..:

Belotti, Mattia ; El-Tahawy, Mohsen M. T. ; Garavelli, Marco...
Analytical Chemistry. 95 (2023) 26 - p. 9779-9786 , 2023

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

9

Engineering Azobenzene Derivatives to Control the Photoisom..:

Aleotti, Flavia ; Petropoulos, Vasilis ; Van Overeem, Hannah...
The Journal of Physical Chemistry A. 127 (2023) 49 - p. 10435-10449 , 2023

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

10

Spectroscopy from quantum dynamics: a mixed wave function/a..:

Montorsi, Francesco ; Aranda, Daniel ; Garavelli, Marco..
Theoretical Chemistry Accounts. 142 (2023) 11 - p. , 2023

Link: https://doi.org/10.1007/..

11

Quantum-Classical Protocol for Efficient Characterization o..:

Aarabi, Mohammad ; Aranda, Daniel ; Gholami, Samira...
Journal of Chemical Theory and Computation. 19 (2023) 17 - p. 5938-5957 , 2023

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

12

Ultrafast X-Ray Probes of Elementary Molecular Events:

Keefer, Daniel ; Cavaletto, Stefano M. ; Rouxel, Jérémy R....
Annual Review of Physical Chemistry. 74 (2023) 1 - p. 73-97 , 2023

Link: https://doi.org/10.1146/..

13

Double Thionated Pyrimidine Nucleobases: Molecular Tools wi..:

Mohamadzade, Abed ; Nenov, Artur ; Garavelli, Marco..
Journal of the American Chemical Society. 145 (2023) 22 - p. 11945-11958 , 2023

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

14

The carbonyl-lock mechanism underlying non-aromatic fluores..:

Mirón, Gonzalo Díaz ; Semelak, Jonathan A. ; Grisanti, Luca...
Nature Communications. 14 (2023) 1 - p. , 2023

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

15

The protein environment restricts the intramolecular charge..:

Mateo-delaFuente, Henar ; Avagliano, Davide ; Garavelli, Marco.
Physical Chemistry Chemical Physics. 25 (2023) 24 - p. 16507-16519 , 2023

Link: https://doi.org/10.1039/..