C. Lacaze-Dufaure

发表

Density functional theoretical study of Cun, Aln(n = 4-31) and copper doped aluminum clusters : Electronic properties and reactivity with atomic oxygen

C. Blanc, G. Mankowski, C. Lacaze-Dufaure, 2007 .

Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model

V. Gerbaud, X. Joulia, P. Ungerer, 2008, Journal of molecular modeling.

NMR and density functional studies of the stereoselective palladium catalyzed cyclocarbonylation of (1R,4R)-isolimonene

C. Lacaze-Dufaure, C. Mijoule, P. Kalck, 2001 .

Controlling Solvation and Mass Transport Properties of Biobased Solvents through CO2 Expansion: A Physicochemical and Molecular Modeling Study

V. Gerbaud, C. Lacaze-Dufaure, Y. Medina-González, 2019, Industrial & Engineering Chemistry Research.

Effect of catalytic conditions on the synthesis of new aconitate esters

W. Hoareau, C. Lacaze-Dufaure, P. Caro, 2012 .

Electrochemical reduction of G3-factor endoperoxide and its methyl ether: evidence for a competition between concerted and stepwise dissociative electron transfer.

T. Tzedakis, C. Lacaze-Dufaure, M. Workentin, 2007, Chemistry.

A DFT study of the G3-Factor and derivatives

C. Lacaze-Dufaure, C. André-Barrès, F. Najjar, 2007 .

Analysis of Mixtures of Fatty Acid Esters by Chromarod Chromatography/Flame Ionization Detection

C. Lacaze-Dufaure, Z. Mouloungui, 1999 .

Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses.

D. Loffreda, N. Tarrat, C. Lacaze-Dufaure, 2022, Inorganic chemistry.

Comparative study of bulk and surface compositions of plasma polymerized organosilicon thin films

S. Roualdès, V. Rouessac, T. Duguet, 2021, Surfaces and Interfaces.

Toward a computational and experimental model of a poly-epoxy surface

C. Bessaguet, T. Duguet, C. Lacaze-Dufaure, 2015 .

CO2-Expanded Alkyl Acetates: Physicochemical and Molecular Modeling Study and Applications in Chemical Processes

V. Gerbaud, C. Lacaze-Dufaure, P. Charpentier, 2018 .

Comparison between some properties of small clusters and the (1 1 1) surface of palladium : a density-functional approach

C. Lacaze-Dufaure, C. Mijoule, J. Roques, 2001 .

Catalysed or uncatalysed esterification reaction of oleic acid with 2-ethyl hexanol

C. Lacaze-Dufaure, Z. Mouloungui, 2000 .

Fatty Acid Methyl Esters as Biosolvents of Epoxy Resins: A Physicochemical Study

C. Lacaze-Dufaure, P. Caro, S. Thiebaud-Roux, 2007 .

Dissociative Adsorption of Hydrogen and Oxygen on Palladium Clusters: A Comparison with the (111) Infinite Surface.

C. Lacaze-Dufaure, C. Mijoule, J. Roques, 2007, Journal of chemical theory and computation.

Synthesis and Characterization of a New Organocatalytic Biosourced Surfactant

C. Lacaze-Dufaure, J. Fabre, E. Vedrenne, 2021 .

Effect of van der Waals corrections on DFT-computed metallic surface properties

M. Benoit, N. Tarrat, C. Lacaze-Dufaure, 2016 .

A poly-epoxy surface explored by Hartree-Fock ΔSCF simulations of C1s XPS spectra.

T. Duguet, P. Bagus, C. Lacaze-Dufaure, 2016, The Journal of chemical physics.

Chemical Interactions at the Al/Poly-Epoxy Interface Rationalized by DFT Calculations and a Comparative XPS Analysis.

T. Duguet, C. Lacaze-Dufaure, J. Esvan, 2020, ACS applied materials & interfaces.

DFT Simulation of XPS Reveals Cu/Epoxy Polymer Interfacial Bonding

T. Duguet, T. Mineva, C. Lacaze-Dufaure, 2019 .

A DFT study of the NO adsorption on Pdn (n = 1-4) clusters

Nino Russo, Emilia Sicilia, Corinne Lacaze-Dufaure, 2011 .

Periodic density functional study of Rh and Pd interaction with the (100)MgO surface

N. Russo, T. Mineva, C. Lacaze-Dufaure, 2009 .

Model of the DGEBA-EDA Epoxy Polymer: Experiments and Simulation Using Classical Molecular Dynamics

T. Duguet, C. Lacaze-Dufaure, M. Aufray, 2019, International Journal of Polymer Science.

Density functional study of copper segregation in aluminum

A. Benali, C. Lacaze-Dufaure, J. Morillo, 2011 .

DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface

D. Costa, P. Marcus, C. Lacaze-Dufaure, 2017 .

On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6

Nino Russo, Tzonka Mineva, Corinne Lacaze-Dufaure, 2001, J. Comput. Chem..

8-Hydroxyquinoline complexes (Alq3) on Al(111): atomic scale structure, energetics and charge distribution

N. Tarrat, C. Lacaze-Dufaure, N. Pébère, 2020, New Journal of Chemistry.

DFT studies of the bonding mechanism of 8-hydroxyquinoline and derivatives on the (111) aluminum surface.

C. Lacaze-Dufaure, Hao Tang, N. Pébère, 2015, Physical chemistry chemical physics : PCCP.

Topological Analysis of Hydroxyquinoline Derivatives Interacting with Aluminum Cations or with an Al(111) Surface.

C. Lacaze-Dufaure, C. Lepetit, Yann Bulteau, 2020, Inorganic chemistry.

Electronic structure of tetra(4-aminophenyl)porphyrin studied by photoemission, UV–Vis spectroscopy and density functional theory

C. Lacaze-Dufaure, H. Lee, S. Clair, 2017 .

Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model

V. Gerbaud, X. Joulia, P. Ungerer, 2008, Journal of molecular modeling.

Density functional theoretical study of Cun, Aln(n = 4-31) and copper doped aluminum clusters : Electronic properties and reactivity with atomic oxygen

C. Blanc, G. Mankowski, C. Lacaze-Dufaure, 2007 .