E-LIB Suche - Ergebnisse für: de Bruin, Theodorus

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

Lessons Learned from Semiempirical Methods for the Li-Ion B..:

Bin Jassar, Mohammed ; Michel, Carine ; Abada, Sara...
The Journal of Physical Chemistry C. 128 (2024) 8 - p. 3269-3280 , 2024

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

4

Mechanistic insights to CO2 adsorption and activation on hy..:

Kumar, Anand ; Ropital, François ; de Bruin, Theodorus.
Materials Today Communications. 38 (2024) - p. 108224 , 2024

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

5

A Perspective on the Molecular Modeling of Electrolyte Deco..:

Bin Jassar, Mohammed ; Michel, Carine ; Abada, Sara...
Advanced Functional Materials. 34 (2024) 30 - p. , 2024

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

6

A Joint DFT-kMC Study To Model Ethylene Carbonate Decomposi..:

Bin Jassar, Mohammed ; Michel, Carine ; Abada, Sara...
ACS Applied Energy Materials. 6 (2023) 13 - p. 6934-6945 , 2023

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

7

Stability and Acidity of Sites at the External Surface and ..:

Jarrin, Thomas ; de Bruin, Theodorus ; Chizallet, Céline
ChemCatChem. 15 (2023) 3 - p. , 2023

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

8

Multiscale Visualization and Quantification of the Effect o..:

Kennes, Koen ; Kubarev, Alexey ; Demaret, Coralie...
ACS Catalysis. 12 (2022) 11 - p. 6794-6808 , 2022

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

9

DFT screening of adsorption of biodiesel molecules on alumi..:

Cantarelli, Claudia ; Darenne, Benoît ; Alves Fortunato, Maira..
Results in Surfaces and Interfaces. 6 (2022) - p. 100050 , 2022

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

10

Spectroscopic Expression of the External Surface Sites of H..:

Treps, Laureline ; Demaret, Coralie ; Wisser, Dorothea...
The Journal of Physical Chemistry C. 125 (2021) 3 - p. 2163-2181 , 2021

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

11

Environment, Stability and Acidity of External Surface Site..:

Treps, Laureline ; Gomez, Axel ; de Bruin, Theodorus.
ACS Catalysis. 10 (2020) 5 - p. 3297-3312 , 2020

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

12

Effects of surface orientations of Cr2O3 on CO2 adsorption:..:

Kumar, Anand ; Ropital, Francois ; de Bruin, Theodorus.
Applied Surface Science. 529 (2020) - p. 147127 , 2020

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

13

A Theoretical Multiscale Approach to Study the Initial Step..:

Keller, Michel ; de Bruin, Theodorus ; Matrat, Mickaël..
Energy & Fuels. 33 (2019) 10 - p. 10255-10266 , 2019

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

14

Thermodynamic study of binary systems containing sulphur di..:

Creton, Benoit ; Nieto-Draghi, Carlos ; de Bruin, Theodorus...
Fluid Phase Equilibria. 461 (2018) - p. 84-100 , 2018

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

15

Revisiting O–O Bond Formation through Outer‐Sphere Water Mo..:

Pasha, Farhan A. ; Poater, Albert ; Vummaleti, Sai V. C....
European Journal of Inorganic Chemistry. 2019 (2018) 15 - p. 2093-2100 , 2018

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