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Towards H2 production from water and ethanol interactions on hydrated TiO2(101): Insights from ReaxFF molecular dynamics

 Hicham Jabraoui , Mehdi Djafari Rouhani , Carole Rossi , Alain Esteve
Applied Surface Science, 2024, 656, pp.159692. ⟨10.1016/j.apsusc.2024.159692⟩
Article dans une revue hal-04470882v1

Ultra-rapid and fully integrated active pyrotechnic safety switches integrating nanothermites

 Andréa Nicollet , Samuel Charlot , Vincent Baijot , Alain Estève , Carole Rossi
2017 Materials Research Society Fall Meeting & Exhibit, Nov 2017, Boston, MA, United States
Communication dans un congrès hal-01688061v1

A computational chemist approach to gas sensors: Modeling the response of SnO2 to CO, O2, and H2O Gases

 Jean-Marie Ducere , Anne Hémeryck , Alain Estève , Mehdi Djafari-Rouhani , Georges Landa , et al.
Journal of Computational Chemistry, 2012, 33 (3), pp.247-258. ⟨10.1002/jcc.21959⟩
Article dans une revue istex hal-01481805v1

An Atomic Scale Insight into Interface Layers Formation in Al/CuO Nanolaminated Thin Films: a Kinetic Monte Carlo Simulation of Deposition Process

 Mathilde Guiltat , Alain Estève , Carole Rossi , Mehdi Djafari-Rouhani , Yves J Chabal , et al.
42nd International Conference On Metallurgical Coatings & Thin Films (ICMCTF 2015), Apr 2015, San Diego, CA, United States
Communication dans un congrès hal-01575987v1
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Atomic scale insights into the first reaction stages prior to Al/CuO nanothermite ignition: influence of porosity

 Hicham Jabraoui , Alain Esteve , Mirko Schoenitz , Edward L Dreizin , Carole Rossi
ACS Applied Materials & Interfaces, 2022, 14 (25), pp.29451-29461. ⟨10.1021/acsami.2c07069⟩
Article dans une revue hal-03695605v1

Role of Trimethylaluminum in Low Temperature Atomic Layer Deposition of Silicon Nitride

 Aaron Dangerfield , Charith E. Nanayakkara , Anupama Mallikarjunan , Xinjian Lei , Ronald M Pearlstein , et al.
Chemistry of Materials, 2017, 29 (14), pp.6022-6029. ⟨10.1021/acs.chemmater.7b01816⟩
Article dans une revue hal-01623154v1

Diffusion of oxygen atom in the topmost layer of the Si(1 0 0) surface: Structures and oxidation kinetics

 Anne Hémeryck , Nicolas Richard , Alain Estève , Mehdi Djafari-Rouhani
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2007, 601 (11), pp.2339-2343. ⟨10.1016/j.susc.2007.03.038⟩
Article dans une revue istex hal-01575528v1
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High Areal capacity porous Sn-Au Alloys with Long cycle Life for Li- ion Microbatteries

 Sai Gourang Patnaik , Ankita Jadon , Chau Cam Hoang Tran , Alain Estève , Daniel Guay , et al.
Scientific Reports, 2020, 10 (10405), ⟨10.1038/s41598-020-67309-7⟩
Article dans une revue hal-02882289v1

A condensed phase model of the initial Al/CuO reaction stage to interpret experimental findings

 Sarah Brotman , Mehdi Djafari Rouhani , Carole Rossi , Alain Estève
Journal of Applied Physics, 2019, 125 (3), pp.035102. ⟨10.1063/1.5063285⟩
Article dans une revue hal-02348944v1

Correlation between DNA Self-Assembly Kinetics, Microstructure, and Thermal Properties of Tunable Highly Energetic Al–CuO Nanocomposites for Micropyrotechnic Applications

 Théo Calais , Aurélien Bancaud , Alain Estève , Carole Rossi
ACS Applied Nano Materials, 2018, 1 (9), pp.4716-1425. ⟨10.1021/acsanm.8b00939⟩
Article dans une revue hal-01874446v1

Al Interaction with ZnO Surfaces

 Yuzhi Gao , Mathilde Iachella , Eric Mattson , Antonio Lucero , Jiyoung Kim , et al.
Journal of Physical Chemistry C, 2018, 122 (31), pp.17856-17864. ⟨10.1021/acs.jpcc.8b04952⟩
Article dans une revue hal-01836008v1
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Effect of Substrate–Induced Localized Stress on the Combustion Properties of Al/CuO Reactive Multilayer Films

 Baptiste Julien , Pascal Dubreuil , Claudie Josse , Ludovic Salvagnac , Sylvain Pelloquin , et al.
Thin Solid Films, 2021, 740, pp.139000. ⟨10.1016/j.tsf.2021.139000⟩
Article dans une revue hal-03431059v1
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Nanothermite based anti-tamping technology

 Florent Sevely , Sandrine Assié-Souleille , Ludovic Salvagnac , Alain Estève , Carole Rossi
Advances in Reactive Materials Engineering, Material Research Society, Nov 2023, Boston (MA), United States
Communication dans un congrès hal-04121194v1
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DNA grafting and arrangement on oxide surfaces for self-assembly of Al and CuO nanoparticles

 Théo Calais , David Bourrier , Aurélien Bancaud , Yves J. Chabal , Alain Estève , et al.
Langmuir, 2017, 33 (43), pp.12193-12203. ⟨10.1021/acs.langmuir.7b02159⟩
Article dans une revue hal-01613194v1

Developing a high-energetic and fast-response ignitor by integrating reactive inks on semiconductor bridges

 Tao Wu , Maria-Isabel Mendoza-Diaz , Alain Estève , Carole Rossi
2023 MRS Fall Meeting & Exhibit, Materials Research Society, Nov 2023, Boston (MA), United States
Communication dans un congrès hal-04182171v1
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Current challenges and perspectives in modelling the multiphase thermite reactions

 Alain Estève , Carole Rossi
Advances in Reactive Materials Engineering, Material Research Society, Nov 2023, Boston (MA), United States
Communication dans un congrès hal-04104069v1

Multiscale modelling of gas sensors response to mixture of CO, CO2 and H2O exposure

 Anne Hémeryck , Jean-Marie Ducere , Alain Estève , Mehdi Djafari Rouhani , Georges Landa , et al.
E-MRS Conference, Jun 2009, Strasbourg, France
Communication dans un congrès hal-02161161v1

Atomic Scale Determination of Enzyme Flexibility and Active Site Stability through Static Modes: Case of Dihydrofolate Reductase

 Marie Brut , Alain Estève , Georges Landa , Guillaume Renvez , Mehdi Djafari-Rouhani , et al.
Journal of Physical Chemistry B, 2011, 115 (7), pp.1616-1622. ⟨10.1021/jp109874z⟩
Article dans une revue hal-01481808v1

Active oxidation: Silicon etching and oxide decomposition basic mechanisms using density functional theory

 Anne Hémeryck , Nicolas Richard , Alain Estève , Mehdi Djafari-Rouhani
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2007, 601 (9), pp.2082-2088. ⟨10.1016/j.susc.2007.03.008⟩
Article dans une revue istex hal-01575520v1
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A mesoscopic model of the intermixing during nanoenergetic materials processing

 Anne Hémeryck , M. Petrantoni , Alain Estève , C. Rossi , Mehdi Djafari-Rouhani , et al.
Journal of Physics and Chemistry of Solids, 2010, 71 (2), pp.125. ⟨10.1016/j.jpcs.2009.07.019⟩
Article dans une revue hal-00609752v1

Periodic boundary versus quantum cluster approaches in the simulation of a nanoenergetic metallic model-system: Ni/Al(111) surface reactions

 M. Petrantoni , Anne Hémeryck , J. -M. Ducere , A. Esteve , C. Rossi , et al.
Journal of Physics and Chemistry of Solids, 2010, 71 (2), pp.130-133. ⟨10.1016/j.jpcs.2009.08.010⟩
Article dans une revue istex hal-01481812v1

First-principles study of near surface point defects stability in Si (100) and SiGe(100)

 S. Fetah , A. Chikouche , A. Dkhissi , A. Esteve , M. Djafari Rouhani , et al.
Thin Solid Films, 2010, 518 (9), pp.2418-2421. ⟨10.1016/j.tsf.2009.09.182⟩
Article dans une revue istex hal-01481811v1
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Comprehending the influence of the particle size and stoichiometry on Al/CuO thermite combustion in close bomb: a theoretical study

 Emilian Tichtchenko , Benoît Bédat , Olivier Simonin , Ludovic Glavier , David Gauchard , et al.
Propellants, Explosives, Pyrotechnics, 2023, 48 (7), pp.e202200334. ⟨10.1002/prep.202200334⟩
Article dans une revue hal-04099158v1
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Integration of Gold Nanoparticles to Modulate the Ignitability of Nanothermite Films

 Baptiste Julien , Jérémy Cure , Ludovic Salvagnac , Claudie Josse , Alain Estève , et al.
ACS Applied Nano Materials, 2020, 3 (3), pp.2562-2572. ⟨10.1021/acsanm.9b02619⟩
Article dans une revue hal-02490682v1

Controlled growth of high-density nanoparticles on zinc oxide thin films by photo-deposition

 Jérémy Cure , Hala Assi , Kévin Cocq , Lorena Marin Mercado , Katia Fajerwerg , et al.
Gold 2018, Jul 2018, Paris, France
Communication dans un congrès hal-01695272v1

Tuning of H2 production by surface enlargement of TiO2 based photocatalysts decorated with Au and Pd nanoparticles

 Ludovic Salvagnac , Mehdi Djafari-Rouhani , Cassandre Lamboux , Mikhael Bechelany , Alain Estève , et al.
Workshop national RAFALD 2022, Nov 2022, Caen, France
Communication dans un congrès hal-03796769v1

Tail effect on trihydroxysilanes dimerization: A dispersion-corrected density functional theory study

 Daniel Esteve , J. -M. Ducere , A. Esteve , Georges Landa , M. Djafari Rouhani
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2012, 606 (1-2), pp.7-11. ⟨10.1016/j.susc.2011.08.009⟩
Article dans une revue istex hal-01481806v1

CO and CO2 detection by SnO2: a DFT study

 Jean-Marie Ducere , Anne Hémeryck , Alain Estève , Mehdi Djafari Rouhani , Georges Landa , et al.
E-MRS Conference, Jun 2009, Strasbourg, France
Communication dans un congrès hal-02161148v1

Self-Organized Al 2 Cu Nanocrystals at the Interface of Aluminum-Based Reactive Nanolaminates to Lower Reaction Onset Temperature

 Lorena Marín , Bénédicte Warot-Fonrose , Alain Estève , Yves J Chabal , Luis Alfredo Rodríguez González , et al.
ACS Applied Materials & Interfaces, 2016, 8 (20), pp.13104 - 13113. ⟨10.1021/acsami.6b02008⟩
Article dans une revue hal-01707134v1
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Bottom-up modeling of Al/Ni multilayer combustion: Effect of intermixing and role of vacancy defects on the ignition process

 Anne Hémeryck , Jean-Marie Ducéré , Cloé Lanthony , Alain Estève , Carole Rossi , et al.
Journal of Applied Physics, 2013, 113 (20), pp.204301. ⟨10.1063/1.4807164⟩
Article dans une revue hal-01496631v1
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