E-LIB Suche - Ergebnisse für: Chizallet, Céline

1

Impact of Point Defects, External Surfaces Sites, and Si/Al..:

Jarrin, Thomas ; de Bruin, Theodorus ; Chizallet, Céline
ACS Catalysis. 14 (2024) 3 - p. 1639-1652 , 2024

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

2

Managing Expectations and Imbalanced Training Data in React..:

Dumortier, Loïc ; Chizallet, Céline ; Creton, Benoit..
Journal of Chemical Theory and Computation. , 2024

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

3

Investigating Closed and Open Site Stability of Sn-, Ti-, Z..:

Abidi, Nawras ; Boudjema, Yacine ; Chizallet, Céline.
The Journal of Physical Chemistry C. 128 (2024) 20 - p. 8257-8269 , 2024

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

4

Identification of Stable Species Formed Under CO Adsorption..:

Morfin, Franck ; Dessal, Caroline ; Sangnier, Alexis..
ACS Catalysis. 14 (2024) 12 - p. 9628-9639 , 2024

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

5

Machine learning thermodynamic perturbation theory offers a..:

Rey, Jérôme ; Badawi, Michael ; Rocca, Dario..
Catalysis Science & Technology. , 2024

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

6

Identification of Key Active Species in the Conversion of C..:

El Mohammad, Sabah ; Noël, Noémie ; Proux, Olivier...
ACS Catalysis. 14 (2024) 14 - p. 10998-11013 , 2024

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

7

Importance of Dynamic Effects in Isobutanol to Linear Buten..:

Gešvandtnerová, Monika ; Raybaud, Pascal ; Chizallet, Céline.
ACS Catalysis. 14 (2024) 10 - p. 7478-7491 , 2024

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

8

Deciphering the Structure of Tungstate and Molybdate Comple..:

El Mohammad, Sabah ; Develle, Sandrine ; Proux, Olivier...
Inorganic Chemistry. 63 (2024) 6 - p. 3129-3136 , 2024

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

9

Identification of oxidized platinum single atoms on chlorin..:

Hellier, Adrien ; Batista, Ana T.F. ; Legens, Christèle...
Journal of Catalysis. 429 (2024) - p. 115212 , 2024

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

10

Reference‐Quality Free Energy Barriers in Catalysis from Ma..:

Rey, Jérôme ; Chizallet, Céline ; Rocca, Dario..
Angewandte Chemie. 136 (2023) 6 - p. , 2023

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

11

Structure, Location, and Spatial Proximities of Hydroxyls o..:

Batista, Ana T. F. ; Pigeon, Thomas ; Meyet, Jordan...
ACS Catalysis. 13 (2023) 10 - p. 6536-6548 , 2023

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

12

Assessing Low-Cost Computational Methods against Structural..:

Ricchebuono, Alberto ; Vottero, Eleonora ; Piovano, Andrea...
The Journal of Physical Chemistry C. 127 (2023) 37 - p. 18454-18465 , 2023

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

13

Elucidation of Metal–Sugar Complexes: When Tungstate Combin..:

El Mohammad, Sabah ; Proux, Olivier ; Aguilar, Antonio...
Inorganic Chemistry. 62 (2023) 19 - p. 7545-7556 , 2023

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

14

Reference‐Quality Free Energy Barriers in Catalysis from Ma..:

Rey, Jérôme ; Chizallet, Céline ; Rocca, Dario..
Angewandte Chemie International Edition. 63 (2023) 6 - p. , 2023

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

15

Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Re..:

Chizallet, Céline ; Bouchy, Christophe ; Larmier, Kim.
Chemical Reviews. 123 (2023) 9 - p. 6107-6196 , 2023

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