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1 . Academic Journal
Mechanistic insights to CO2 adsorption and activation on hydroxylated chromia (0001) surface
저자
by
Kumar, Anand
;
Ropital, François
;
de Bruin, Theodorus
;
Diawara, Boubakar
.
소스
In
Materials Today Communications
March 2024 38
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6 . Report
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: an Application to Water Adsorption on Alumina
저자
by
Dumortier, Loïc
;
Chizallet, Céline
;
Creton, Benoit
;
de Bruin, Theodorus
;
Verstraelen, Toon
.
소스
Open Access (Arxiv)
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7 . Academic Journal
DFT screening of adsorption of biodiesel molecules on aluminum and stainless steel surfaces
저자
by
Cantarelli, Claudia
;
Darenne, Benoît
;
Alves Fortunato, Maira
;
de Bruin, Theodorus
;
Costa, Dominique
.
소스
In
Results in Surfaces and Interfaces
1 February 2022 6
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7 . Academic Journal
Thermodynamic study of binary systems containing sulphur dioxide and nitric oxide: Measurements and modelling
저자
by
Creton, Benoit
;
Nieto-Draghi, Carlos
;
de Bruin, Theodorus
;
Lachet, Véronique
;
El Ahmar, Elise
, et al.
소스
In
Fluid Phase Equilibria
15 April 2018 461:84-100
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7 . Academic Journal
A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries.
저자
by
Bin Jassar, Mohammed
;
Michel, Carine
;
Abada, Sara
;
De Bruin, Theodorus
;
Tant, Sylvain
, et al.
소스
Advanced Functional Materials
. Mar2024, p1. 14p. 6 Illustrations, 1 Chart.
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7 . Academic Journal
Impact of Point Defects, External Surfaces Sites, and Si/Al Ratio on Al–O Bonds Hydrolysis Kinetics at the Initiation of Faujasite Dealumination.
저자
by
Jarrin, Thomas
;
de Bruin, Theodorus
;
Chizallet, Céline
.
소스
ACS Catalysis; 2/2/2024, Vol. 14 Issue 3, p1639-1652, 14p
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5 . Periodical
Lessons Learned from Semiempirical Methods for the Li-Ion Battery Solid Electrolyte Interphase
저자
by
Bin Jassar, Mohammed
;
Michel, Carine
;
Abada, Sara
;
De Bruin, Theodorus
;
Tant, Sylvain
, et al.
소스
The Journal of Physical Chemistry - Part C; February 2024, Vol. 128 Issue: 8 p3269-3280, 12p
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7 . Academic Journal
A Joint DFT-kMC Study To Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss during Calendar Aging of Li-Metal Batteries.
저자
by
Bin Jassar, Mohammed
;
Michel, Carine
;
Abada, Sara
;
De Bruin, Theodorus
;
Tant, Sylvain
, et al.
소스
ACS Applied Energy Materials; 7/10/2023, Vol. 6 Issue 13, p6934-6945, 12p
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7 . Academic Journal
Thermodynamic behavior of the CO2+SO2 mixture: Experimental and Monte Carlo simulation studies
저자
by
Lachet, Véronique
;
de Bruin, Theodorus
;
Ungerer, Philippe
;
Coquelet, Christophe
;
Valtz, Alain
, et al.
소스
In
Energy Procedia
February 2009 1(1):1641-1647
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7 . Academic Journal
Stability and Acidity of Sites at the External Surface and at Point Defects of Faujasite.
저자
by
Jarrin, Thomas
;
de Bruin, Theodorus
;
Chizallet, Céline
.
소스
ChemCatChem
. 2/8/2023, Vol. 15 Issue 3, p1-15. 15p.
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