A. Estève

发表

Multilayered Al/CuO thermite formation by reactive magnetron sputtering: Nano versus micro

Y. Chabal, C. Rossi, V. Conédéra, 2010 .

Rethinking Pseudocapacitance: A Way to Harness Charge Storage of Crystalline RuO2

D. Pech, D. Guay, A. Estève, 2020, ACS Applied Energy Materials.

Controlled Growth and Grafting of High-Density Au Nanoparticles on Zinc Oxide Thin Films by Photo-Deposition.

Y. Chabal, C. Rossi, J. Cure, 2018, Langmuir : the ACS journal of surfaces and colloids.

Role of impurities, defects and their complexes on the trapping of hydrogen in bulk aluminum and on the Al(1 1 1) surface

C. Rossi, A. Estève, J. Ducéré, 2017 .

Speeding up the unique assets of atomic layer deposition

J. Kools, T. Maindron, D. Muñoz-Rojas, 2019, Materials Today Chemistry.

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

N. Richard, A. Estève, M. Rouhani, 2007 .

A Beehive Inspired Hydrogen Photocatalytic Device Integrating a Carbo‐Benzene Triptych Material for Efficient Solar Photo‐Reduction of Seawater

C. Rossi, T. Hungría, M. Quevedo-López, 2020, Advanced Sustainable Systems.

Investigation of the chemical purity of silicon surfaces reacted with liquid methanol

Y. Chabal, D. Michalak, A. Estève, 2008 .

Modelling methodology of silicon oxidation from quantum calculations to Monte Carlo level

D. Estève, A. Estève, M. Rouhani, 1999 .

Effect of Substrate–Induced Localized Stress on the Combustion Properties of Al/CuO Reactive Multilayer Films

P. Dubreuil, L. Salvagnac, Carole Rossi, 2021, Thin Solid Films.

Al Interaction with ZnO Surfaces

Y. Chabal, C. Rossi, Jiyoung Kim, 2018, The Journal of Physical Chemistry C.

Re-examining the Role of Subsurface Oxygen Vacancies in the Dissociation of H2O Molecules on Anatase TiO2

M. L. Van de Put, W. Vandenberghe, Sabyasachi Tiwari, 2022, Applied Surface Science.

Understanding the Microscopic Structure of SAMs/SiO2 Interfaces in the Presence of Water Using First-Principles Modeling

A. Dkhissi, A. Estève, M. Djafari-rouhani, 2008 .

Integration of Gold Nanoparticles to Modulate the Ignitability of Nanothermite Films

C. Rossi, J. Cure, L. Salvagnac, 2020, ACS Applied Nano Materials.

DNA Self-Assembly for the Design of Advanced Functional Materials and Nanocomposites

C. Rossi, T. Calais, A. Bancaud, 2019, 2019 IEEE 9th International Nanoelectronics Conferences (INEC).

On the UV-Visible Light Synergetic Mechanisms in Hybrid Au/TiO2 Model- Nanostructures Achieving Photo-Reduction of Water

D. Pech, C. Rossi, T. Hungría, 2021 .

On the UV–Visible Light Synergetic Mechanisms in Au/TiO2 Hybrid Model Nanostructures Achieving Photoreduction of Water

D. Pech, C. Rossi, T. Hungría, 2020 .

Elucidating the dominant mechanisms in burn rate increase of thermite nanolaminates incorporating nanoparticle inclusions

M. Zachariah, C. Rossi, Haiyang Wang, 2021, Nanotechnology.

A Benchmark Study of Burning Rate of Selected Thermites through an Original Gasless Theoretical Model

S. Charlot, A. Estève, M. Djafari Rouhani, 2021, Applied Sciences.

How Thermal Aging Affects Ignition and Combustion Properties of Reactive Al/CuO Nanolaminates: A Joint Theoretical/Experimental Study

C. Rossi, N. Richard, Carole Rossi, 2020, Nanomaterials.

Deformation of thiolated nucleic acid deposited on a silicon surface: A Static Mode approach

M. Vaisset, A. Estève, M. Rouhani, 2010 .

Substrate size effects in the modeling of molecular grafting: Case of organo-silane chains on silica

A. Dkhissi, A. Estève, M. Rouhani, 2006 .

Self-Organized Al2Cu Nanocrystals at the Interface of Aluminum-Based Reactive Nanolaminates to Lower Reaction Onset Temperature.

Y. Chabal, C. Rossi, A. Estève, 2016, ACS applied materials & interfaces.

Water-saturated Si(100)-(2×1): Kinetic Monte Carlo simulations of thermal oxygen incorporation

Y. Chabal, K. Raghavachari, M. K. Weldon, 2001 .

Grafting of chains organo-silane on silica surface: a quantum chemical investigation

D. Estève, A. Dkhissi, A. Estève, 2004 .

Self-propagating combustion of sputter-deposited Al/CuO nanolaminates

C. Rossi, B. Julien, A. Estève, 2019, Combustion and Flame.

Engineering Multilayered Nanocrystal Solids with Enhanced Optical Properties Using Metal Oxides for Photonic Applications

Moon J. Kim, Y. Gartstein, A. Malko, 2018, ACS Applied Nano Materials.

(100) Silicon oxidation: first principle investigation of basic mechanisms

D. Estève, A. Estève, M. Rouhani, 1999 .

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

P. Pochet, A. Dkhissi, A. Estève, 2010 .

Towards multiscale modeling of Si nanocrystals LPCVD deposition on SiO2: From ab initio calculations to reactor scale simulations

P. Blaise, P. Mur, B. Caussat, 2007 .

Modeling of Silicon Nanodots Nucleation and Growth Deposited by LPCVD on SiO2 : From Molecule/Surface Interactions to Reactor Scale Simulations

P. Blaise, P. Mur, B. Caussat, 2006 .

A kinetic Monte Carlo study of the initial stage of silicon oxidation: Basic mechanisms-induced partial ordering of the oxide interfacial layer

N. Richard, A. Estève, M. Rouhani, 2009 .

Evidence of the Ge nonreactivity during the initial stage of SiGe oxidation

P. Pochet, A. Dkhissi, A. Estève, 2009 .

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

N. Richard, A. Estève, M. Rouhani, 2007 .

Multi-scale modeling of oxygen molecule adsorption on a Si(1 0 0)-p(2 × 2) surface

N. Richard, A. Estève, M. Rouhani, 2007 .

Density functional theory investigation of molecular oxygen interacting with Si(1 0 0)-(2 × 1)

N. Richard, A. Estève, M. Djafari-rouhani, 2005 .

Combustion model for thermite materials integrating explicit and coupled treatment of condensed and gas phase kinetics

O. Simonin, A. Estève, E. Tichtchenko, 2022, Proceedings of the Combustion Institute.

Basic Mechanisms of Al Interaction with the ZnO Surface

Y. Chabal, C. Rossi, Jiyoung Kim, 2017 .

Conformation changes and the specificity of protein-protein interaction

P. Puech, V. Tran, A. Estève, 2004 .

New coordination complexes-based gas-generating energetic composites

C. Rossi, J. Cure, Tao Wu, 2020, Combustion and Flame.

Multiscale Modeling of the Atomic Layer Deposition of HfO2 Thin Film Grown on Silicon: How to Deal with a Kinetic Monte Carlo Procedure.

A. Dkhissi, A. Estève, M. Rouhani, 2008, Journal of chemical theory and computation.

High‐Energy Al/CuO Nanocomposites Obtained by DNA‐Directed Assembly

Carole Rossi, Aurélien Bancaud, Alain Estève, 2012 .

Modeling the self-propagation reaction in heterogeneous and dense media: Application to Al/CuO thermite

C. Rossi, A. Estève, E. Tichtchenko, 2021 .

The role of alkylamine in the stabilization of CuO nanoparticles as a determinant of the Al/CuO redox reaction.

C. Rossi, J. Cure, M. Kahn, 2019, Physical Chemistry, Chemical Physics - PCCP.

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

C. Rossi, T. Calais, A. Bancaud, 2018, ACS Applied Nano Materials.

Nanoscale energetic materials

P. Vashishta, C. Rossi, A. Estève, 2010 .

Elementary surface chemistry during CuO/Al nanolaminate-thermite synthesis: copper and oxygen deposition on aluminum (111) surfaces.

Y. Chabal, C. Rossi, A. Estève, 2014, ACS applied materials & interfaces.

Interfacial chemistry in Al/CuO reactive nanomaterial and its role in exothermic reaction.

Y. Chabal, C. Rossi, C. Tenailleau, 2013, ACS applied materials & interfaces.

Modeling the Pressure Generation in Aluminum‐Based Thermites

Carole Rossi, Alain Estève, Vincent Baijot, 2015 .

Enhancing the Reactivity of Al/CuO Nanolaminates by Cu Incorporation at the Interfaces.

Y. Chabal, C. Rossi, C. Tenailleau, 2015, ACS applied materials & interfaces.

DNA Grafting and Arrangement on Oxide Surfaces for Self-Assembly of Al and CuO Nanoparticles.

Y. Chabal, C. Rossi, D. Bourrier, 2017, Langmuir : the ACS journal of surfaces and colloids.

Investigation of Al/CuO multilayered thermite ignition

C. Rossi, A. Estève, M. Djafari-rouhani, 2017 .

Nanoenergetics as pressure generator for nontoxic impact primers: Comparison of Al/Bi2O3, Al/CuO, Al/MoO3 nanothermites and Al/PTFE

Carole Rossi, Alain Estève, Vincent Baijot, 2015 .

A multi-phase micro-kinetic model for simulating aluminum based thermite reactions

C. Rossi, A. Estève, V. Baijot, 2017 .

Engineered Porosity-Induced Burn Rate Enhancement in Dense Al/CuO Nanothermites

M. Zachariah, B. Julien, A. Estève, 2022, ACS Applied Energy Materials.

First-principles investigation of CuO decomposition and its transformation into Cu2O

A. Estève, M. Djafari Rouhani, H. Jabraoui, 2022, Physical Review Materials.

Low-Temperature Exothermic Reactions in Al/CuO Nanothermites Producing Copper Nanodots and Accelerating Combustion

E. Dreizin, C. Rossi, M. Schoenitz, 2021, ACS Applied Nano Materials.

Fast circuit breaker based on integration of Al/CuO nanothermites

Ludovic Salvagnac, Carole Rossi, Alain Estève, 2018 .

DNA Nanoengineering and DNA ‐Driven Nanoparticle Assembly

C. Rossi, A. Estève, 2021, Biological Soft Matter.

Structure and Chemical Characterization at the Atomic Level of Reactions in Al/CuO Multilayers

Y. Chabal, C. Rossi, J. Cure, 2018 .

General Strategy for the Design of DNA Coding Sequences Applied to Nanoparticle Assembly.

Carole Rossi, Alain Estève, David Gauchard, 2016, Langmuir : the ACS journal of surfaces and colloids.

Selecting Machine Learning Models to Support the Design of Al/CuO Nanothermites.

N. Richard, A. Estève, Y. Sami, 2022, The journal of physical chemistry. A.

Unexpected enhanced reactivity of aluminized nanothermites by accelerated aging

C. Rossi, Tao Wu, T. Hungría, 2021, Chemical Engineering Journal.

Bottom-up modeling of Al/Ni multilayer combustion: Effect of intermixing and role of vacancy defects on the ignition process

D. Estève, C. Rossi, A. Estève, 2013 .

Developing a Highly Responsive Miniaturized Security Device Based on a Printed Copper Ammine Energetic Composite

S. Charlot, Florent Sèvely, A. Estève, 2022, SSRN Electronic Journal.

Effect of temperature and O 2 pressure on the gaseous species produced during combustion of aluminum

C. Rossi, A. Estève, J. Ducéré, 2016 .

A mesoscopic model of the intermixing during nanoenergetic materials processing

D. Estève, C. Rossi, M. Petrantoni, 2010 .

A diffusion–reaction scheme for modeling ignition and self-propagating reactions in Al/CuO multilayered thin films

C. Rossi, N. Richard, A. Estève, 2017 .

Pioneering Insights into the Superior Performance of Titanium as a Fuel in Energetic Materials

Tao Wu, C. Tenailleau, B. Julien, 2022, Chemical Engineering Journal.

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

C. Rossi, A. Estève, M. Rouhani, 2019, Journal of Applied Physics.

Difficulty for oxygen to incorporate into the silicon network during initial O2 oxidation of Si(100)-(2x1).

Y. Chabal, N. Richard, G. Dujardin, 2007, The Journal of chemical physics.

Performance Enhancement via Incorporation of ZnO Nanolayers in Energetic Al/CuO Multilayers.

Y. Chabal, C. Rossi, Jiyoung Kim, 2017, Langmuir : the ACS journal of surfaces and colloids.

Atomic-scale determination of DNA conformational response to strained furanose: a static mode approach

A. Dkhissi, A. Estève, M. Rouhani, 2010 .

High Areal Capacity Porous Sn-Au Alloys with Long Cycle Life for Li-ion Microbatteries

D. Pech, D. Guay, A. Estève, 2020, Scientific Reports.

On the early stage of aluminum oxidation: an extraction mechanism via oxygen cooperation.

C. Rossi, A. Estève, J. Ducéré, 2012, The Journal of chemical physics.

Oxidation of Germanium and Silicon surfaces (100): a comparative study through DFT methodology

N. Richard, A. Estève, M. Rouhani, 2012 .

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

Alain Estève, Philippe Ménini, Jean Marie Ducéré, 2012, J. Comput. Chem..

The Static Modes: An alternative approach for the treatment of macro- and bio-molecular induced-fit flexibility

M. Brut, A. Estève, G. Landa, 2009, The European physical journal. E, Soft matter.

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

Y. Chabal, R. Pearlstein, J. Cure, 2017 .

Formation of Al/CuO bilayer films: Basic mechanisms through density functional theory calculations

C. Rossi, A. Estève, M. Djafari-rouhani, 2012 .

Comparative study of the monolayers A3Si(CH2)nOCOCH3 (A = Cl,OH) adsorpted on silica surface

D. Estève, A. Estève, M. Djafari-rouhani, 2005 .

A triptych photocatalyst based on the Co-Integration of Ag nanoparticles and carbo-benzene dye into a TiO2 thin film

Y. Chabal, C. Rossi, T. Hungría, 2019, International Journal of Hydrogen Energy.

Vibrational Studies of Ultra-Thin Oxides and Initial Silicon Oxidation

Y. Chabal, M. K. Weldon, A. Estève, 2001 .

Nucleation and growth of atomic layer deposition of HfO2 gate dielectric layers on silicon oxide: a multiscale modelling investigation.

A. Dkhissi, A. Estève, A Dkhissi, 2009, Physical chemistry chemical physics : PCCP.

First principle calculation of oxygen adsorption on a (1 0 0) silicon surface — First stages of the thermal oxidation

D. Estève, A. Estève, M. Rouhani, 1998 .

Modeling of the silicon (100) thermal oxidation: from quantum to macroscopic formulation

D. Estève, A. Estève, M. Rouhani, 2000 .

First principle study of hydrogen passivated Si(100) initial state of oxidation

D. Estève, A. Estève, M. Rouhani, 1999 .

Density functional theory study of HfCl4,ZrCl4, and Al(CH3)3 decomposition on hydroxylated SiO2: Initial stage of high-k atomic layer deposition

D. Estève, A. Estève, M. Rouhani, 2003 .

Surface effects on the Frenkel pair defects stability in the vicinity of the Si(001) surface

A. Estève, M. Rouhani, S. Fetah, 2015 .

Fundamental steps towards interface amorphization during silicon oxidation: Density functional theory calculations

Y. Chabal, N. Richard, A. Estève, 2009 .

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

D. Estève, A. Estève, J. Ducéré, 2012 .

Nanoscale actuation of electrokinetic flows on thermoreversible surfaces

Y. Chabal, Meng Li, A. Gué, 2008, Electrophoresis.

Water Dissociation and Further Hydroxylation of Perfect and Defective Polar ZnO Model Surfaces

Y. Chabal, C. Rossi, J. Cure, 2018, The Journal of Physical Chemistry C.

Interaction of hydrogen with the bulk, surface and subsurface of crystalline RuO2 from first principles

D. Pech, C. Rossi, A. Estève, 2021, Physics Open.

Infrared spectroscopic investigation of the reaction of hydrogen-terminated, (111)-oriented, silicon surfaces with liquid methanol.

N. Lewis, Y. Chabal, D. Michalak, 2006, The journal of physical chemistry. B.

High surface area TiO2 photocatalyst for H2 production through silicon micromachining

D. Pech, A. Lecestre, L. Salvagnac, 2022, Applied Surface Science.

Enhanced reactivity of copper complex-based reactive materials via mechanical milling

Tao Wu, S. Assié-Souleille, Florent Sèvely, 2021 .

Nanopatterning Si(111) surfaces as a selective surface-chemistry route.

Damien Aureau, Min Dai, Alain Estève, 2010, Nature materials.

Comprehending the influence of the particle size and stoichiometry on Al/CuO thermite combustion in close bomb: A theoretical study

O. Simonin, A. Estève, Emilian Tichtchenko, 2023, Propellants, Explosives, Pyrotechnics.

Nanoscale needle shaped histidine and narrow vibrational Raman bands using visible excitation

W. Bacsa, P. Faller, A. Estève, 2007 .

Dominant role of OH- and Ti3+ defects on the electronic structure of TiO2 thin films for water splitting.

W. Vandenberghe, A. Balocchi, Carole Rossi, 2022, Dalton transactions.

Interface structure of deposited GaSb on GaAs (001): Monte Carlo simulation and experimental study

E. Atmani, A. Estève, M. Rouhani, 2012, Journal of Materials Science.

Raman study and DFT calculations of amino acids

A. Zwick, W. Bacsa, P. Faller, 2008 .

A methodology for the kinetic Monte Carlo simulation of alumina atomic layer deposition onto silicon

Alain Estève, L. Jeloaica, A. Estève, 2005 .

DFT investigation of HfCl4 decomposition on hydroxylated SiO2: first stage of HfO2 atomic layer deposition

D. Estève, A. Estève, M. Rouhani, 2003 .

Atomic Scale Modeling of ZrO 2 and HfO 2 Atomic Layer Deposition on Silicon: Linking Density Functional Theory and Kinetic Monte Carlo

A. Dkhissi, A. Estève, M. Rouhani, 2003 .

Bringing aptamers into technologies: Impact of spacer terminations

A. Bancaud, A. Estève, M. Djafari-rouhani, 2012 .

Charge transfer: a key issue in silicon thermal oxidation growth

D. Estève, A. Estève, M. Rouhani, 2002 .

The electrostatic probe: a tool for the investigation of the Aβ(1-16) peptide deformations using the static modes.

A. Dkhissi, A. Estève, M. Djafari-rouhani, 2011, Physical chemistry chemical physics : PCCP.

A redox reaction model for self-heating and aging prediction of Al/CuO multilayers

C. Rossi, N. Richard, A. Estève, 2019, Combustion Theory and Modelling.

Role of Alumina Coatings for Selective and Controlled Bonding of DNA on Technologically Relevant Oxide Surfaces

Y. Chabal, C. Rossi, T. Calais, 2015 .

Modeling the Pressure Generation in Aluminum‐Based Thermites

C. Rossi, A. Estève, J. Ducéré, 2015 .

Asymmetric diffusion as a key mechanism in Ni/Al energetic multilayer processing: A first principles study

D. Estève, C. Rossi, A. Estève, 2010 .

Insights into crystalline preorganization of gas-phase precursors: Densification mechanisms

A. Estève, J. Ducéré, M. Rouhani, 2008 .

Defect generation during silicon oxidation: A Kinetic Monte Carlo study

A. Estève, A. Chikouche, M. Rouhani, 2012 .

DNA Grafting and Arrangement on Oxide Surfaces for Self-Assembly of Al and CuO Nanoparticles.

Y. Chabal, C. Rossi, D. Bourrier, 2017, Langmuir : the ACS journal of surfaces and colloids.