J. Ducéré

发表

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 .

Comparative density functional theory study of the binding of ligands to Cu+ and Cu2+: Influence of the coordination and oxidation state.

A. Goursot, J. Ducéré, D. Berthomieu, 2005, The journal of physical chemistry. A.

Density functional theory modelling EPR spectra of Cu(II) in Y zeolite

A. Goursot, J. Ducéré, D. Berthomieu, 2002 .

Key Interactions in Heterogeneous Ziegler−Natta Catalytic Systems: Structure and Energetics of TiCl4−Lewis Base Complexes

L. Cavallo, M. Tolazzi, A. Melchior, 2007 .

An Empirical Correction Term to Density Functional Theory for the Description of the TiCl4‐Lewis Base Complexes

L. Cavallo, M. Tolazzi, A. Melchior, 2007 .

Probing the validity of the -CH2SiMe3 group as a model of the growing chain in mechanistic studies of olefin polymerization with group 4 catalysts

L. Cavallo, J. Ducéré, 2006 .

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 .

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 .

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 .

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

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

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.

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..

Selective catalytic reduction of NO by NH3 on Cu-faujasite catalysts: an experimental and quantum chemical approach.

A. Goursot, B. Coq, G. Delahay, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

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

Can the hybrid meta GGA and DFT‐D methods describe the stacking interactions in conjugated polymers?

Ralf Blossey, Claude Pouchan, Ahmed Dkhissi, 2009, J. Comput. Chem..

Carbo-graphite: Structural, Mechanical, and Electronic Properties

R. Chauvin, C. Lepetit, J. Ducéré, 2013 .

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

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

Parametrization of an empirical correction term to density functional theory for an accurate description of pi-stacking interactions in nucleic acids.

L. Cavallo, J. Ducéré, 2007, The journal of physical chemistry. B.

Quantifying the Donor−Acceptor Properties of Carbon Monoxide and Its Carbo-mer Using ELF Analysis

B. Silvi, R. Chauvin, C. Lepetit, 2008 .

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 .