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1
Elucidating the Genesis and Nature of Alumina Supported Pt Single Atoms during Reduction: On the Role of Chlorine

von Hellier, Adrien ; Chizallet, Céline ; Raybaud, Pascal

ACS Catalysis. 16(5):4936-4950
- View full text at ACS Publications
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2
Unbiased molecular dynamics for the direct determination of catalytic reaction times : paving the way beyond transition state theory

von Pigeon, Thomas ; Valero, Manuel Corral ; Raybaud, Pascal

Schlagworte: Chemical Physics
- View full text via Arxiv
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3
Classification and Identification of Facet- and Edge-Specific γ‑Al2O3 Surface Sites from 1H/27Al NMR Cross-Signatures and DFT Modeling

von Gioffrè, Domenico ; Florian, Pierre ; Pigeon, Thomas ; et al.

Journal of the American Chemical Society. 147(8):6934-6941
- View full text at ACS Publications
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4
Electrocatalytic Reduction Mechanisms of CO2 on MoS2 Edges Using Grand-Canonical DFT: From CO2 Adsorption to HCOOH or CO

von Ramzan, Muhammad Akif ; Favre, Rémi ; Steinmann, Stephan N. ; et al.

The Journal of Physical Chemistry C. 128(24):10025-10034
- View full text at ACS Publications
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5
Importance of Dynamic Effects in Isobutanol to Linear Butene Conversion Catalyzed by Acid Zeolites Assessed by AIMD

von Gešvandtnerová, Monika ; Raybaud, Pascal ; Chizallet, Céline ; et al.

ACS Catalysis. 14(10):7478-7491
- View full text at ACS Publications
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6
Pt nanoparticles breathe and reversibly detach from Al2O3 in hydrogen

von Bonavia, Daniele ; Ricchebuono, Alberto ; Lazzarini, Paolo ; et al.

Nature Communications. 16(1)
- Zum Volltext in PubMed Central
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7
Electrochemical Potential-Dependent Stability and Activity of MoS3 during the Hydrogen Evolution Reaction

von Abidi, Nawras ; Sahu, Amit ; Raybaud, Pascal ; et al.

ACS Catalysis. 13(23):15290-15300
- View full text at ACS Publications
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8
Assessing Low-Cost Computational Methods against Structural Properties and Size Effects of Pt nanoparticles

von Ricchebuono, Alberto ; Vottero, Eleonora ; Piovano, Andrea ; et al.

The Journal of Physical Chemistry C. 127(37):18454-18465
- View full text at ACS Publications
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9
Unbiased molecular dynamics for the direct determination of catalytic reaction times: Paving the way beyond transition state theory

von Pigeon, Thomas ; Corral Valero, Manuel ; Raybaud, Pascal

In Journal of Catalysis May 2026 457
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10
Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics

von Pigeon, Thomas ; Stoltz, Gabriel ; Corral-Valero, Manuel ; et al.

Journal of Chemical Theory and Computation. 19(12):3538-3550
- View full text at ACS Publications
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11
Operando photocatalytic cell for time-resolved XAS/GC analysis of gas phase CO2 photoreduction

von Roth, Sébastien ; Bonduelle-Skrzypczak, Audrey ; Legens, Christèle ; et al.

ISSN: 0909-0495.

Schlagworte: XAS operando; Mo K-edge; Gas phase; CO2 photoreduction; [CHIM.CATA]Chemical Sciences/Catalysis
- View full text via BASE
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12
Mechanistic and kinetic insights into the double alkoxycarbonylation of butadiene toward dimethyl adipate

von Ameskal, Mohammad ; Magna, Lionel ; Asensio, Juan M. ; et al.

In Journal of Catalysis June 2026 458
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13
Structure, Location, and Spatial Proximities of Hydroxyls on γ‑Alumina Crystallites by High-Resolution Solid-State NMR and DFT Modeling: Why Edges Hold the Key

von Batista, Ana T. F. ; Pigeon, Thomas ; Meyet, Jordan ; et al.

ACS Catalysis. 13(10):6536-6548
- View full text at ACS Publications
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14
Unravelling the mechanism for the mono-alkoxycarbonylation of butadiene: what is the role of the base?

von Ameskal, Mohammad ; Magna, Lionel ; Asensio, Juan M. ; et al.

In Journal of Catalysis October 2025 450
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15
Evidence for H2‑Induced Ductility in a Pt/Al2O3 Catalyst

von Vottero, Eleonora ; Carosso, Michele ; Ricchebuono, Alberto ; et al.

ACS Catalysis. 12(10):5979-5989
- View full text at ACS Publications
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16
Multiscale Modeling as a Tool for the Prediction of Catalytic Performances: The Case of n‑Heptane Hydroconversion in a Large-Pore Zeolite

von Schweitzer, Jean-Marc ; Rey, Jérôme ; Bignaud, Charles ; et al.

ACS Catalysis. 12(2):1068-1081
- View full text at ACS Publications
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17
Thermokinetic and Spectroscopic Mapping of Carbon Monoxide Adsorption on Highly Dispersed Pt/γ-Al2O3

von Sangnier, Alexis ; Genty, Eric ; Iachella, Mathilde ; et al.

ACS Catalysis. 11(21):13280-13293
- View full text at ACS Publications
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18
Structural Characterization of Phosphate Species Adsorbed on γ‑Alumina by Combining DNP Surface Enhanced NMR Spectroscopy and DFT Calculations

von Hühn, Adrian ; Wisser, Dorothea ; Corral Valero, Manuel ; et al.

ACS Catalysis. 11(17):11278-11292
- View full text at ACS Publications
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19
2D MoO3–x S x /MoS2 van der Waals Assembly: A Tunable Heterojunction with Attractive Properties for Photocatalysis

von Shahrokhi, Masoud ; Raybaud, Pascal ; Le Bahers, Tangui

ACS Applied Materials & Interfaces. 13(30):36465-36474
- View full text at ACS Publications
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20
Size-Dependent Structural, Energetic, and Spectroscopic Properties of MoS3 Polymorphs

von Sahu, Amit ; Steinmann, Stephan N. ; Raybaud, Pascal

Crystal Growth & Design. 20(12):7750-7760
- View full text at ACS Publications
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21
Using grand-canonical DFT to investigate electrochemical reactions on semiconductor surfaces.

von Le Bahers, Tangui ; Steinmann, Stephan N. ; Raybaud, Pascal ; et al.

9ièmes journées nationales des carburants solaires; https://hal.science/hal-05512151; 9ièmes journées nationales des carburants solaires, Jul 2025, Strasbourg, France

Schlagworte: [CHIM]Chemical Sciences
- View full text via BASE
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22
Atomic Scale Insight into the Formation, Size, and Location of Platinum Nanoparticles Supported on γ‑Alumina

von Batista, Ana T. F. ; Baaziz, Walid ; Taleb, Anne-Lise ; et al.

ACS Catalysis. 10(7):4193-4204
- View full text at ACS Publications
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23
Competition of Secondary versus Tertiary Carbenium Routes for the Type B Isomerization of Alkenes over Acid Zeolites Quantified by Ab Initio Molecular Dynamics Simulations

von Rey, Jérôme ; Raybaud, Pascal ; Chizallet, Céline ; et al.

ACS Catalysis. 9(11):9813-9828
- View full text at ACS Publications
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24
Combined Experimental and Theoretical Molecular Approach of the Catalytically Active Hydrotreating MoS2 Phases Promoted by 3d Transition Metals

von Arancon, Rick ; Saab, Mohamad ; Morvan, Alexis ; et al.

The Journal of Physical Chemistry C. 123(40):24659-24669
- View full text at ACS Publications
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25
Identification of oxidized platinum single atoms on chlorinated γ–alumina support by density functional theory calculations and X-ray absorption spectroscopy

von Hellier, Adrien ; Batista, Ana T.F. ; Legens, Christèle ; et al.

In Journal of Catalysis January 2024 429
- View full text via DOI
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