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1

Study of multivacancies in alpha Fe

Kandaskalov, Dmytro, Mijoule, Claude, Connétable, Damien

Journal:

Journal of Nuclear Materials

Year:

2013

Language:

english

File:

PDF, 1.33 MB

english, 2013

2

Synthesis and Theoretical Study of a Series of Dipalladium(I) Complexes Containing the Pd 2 (μ-CO) 2 Core

Baig, Sylvie, Richard, Brigitte, Serp, Philippe, Mijoule, Claude, Hussein, Khansaa, Guihéry, Nathalie, Barthelat, Jean-Claude, Kalck, Philippe

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 185 KB

english, 2006

3

Tandem Palladium-Catalyzed Cyclocarbonylation of Isolimonene: A Mechanistic Investigation and Theoretical Calculations on the Fully Diastereoselective Step

Géraldine Lenoble, Corinne Lacaze-Dufaure, Martine Urrutigoïty, Claude Mijoule, Philippe Kalck

Journal:

European Journal of Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 155 KB

english, 2004

4

Zero-field splitting in molecules with closely spaced triplet states: A theoretical investigation of three isomeric dimethylbenzaldehydes

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 561 KB

english, 1981

5

Density functional theory applied to proton-transfer systems. A numerical test

Claude Mijoule, Zdzislaw Latajka, Daniel Borgis

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 434 KB

english, 1993

6

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

Corinne Lacaze-Dufaure, Christine Blanc, Georges Mankowski, Claude Mijoule

Journal:

Surface Science

Year:

2007

Language:

english

File:

PDF, 294 KB

english, 2007

7

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

Corinne Lacaze-Dufaure, Géraldine Lenoble, Martine Urrutigoı̈ty, Jean-Pierre Gorrichon, Claude Mijoule, Philippe Kalck

Journal:

Tetrahedron: Asymmetry

Year:

2001

Language:

english

File:

PDF, 142 KB

english, 2001

8

Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model

Mohamed Kamel Hadj-Kali, Vincent Gerbaud, Xavier Joulia, Corinne Lacaze-Dufaure, Claude Mijoule, Philippe Ungerer

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 274 KB

english, 2008

9

Density Functional Study of Metal−Arene Compounds: Mono(benzene)chromium, Bis(benzene)chromium and Their Cations

Sahnoun, Riadh, Mijoule, Claude

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 57 KB

english, 2001

10

First-principles study of diffusion and interactions of vacancies and hydrogen in hcp-titanium

Connétable, Damien, Huez, Julitte, Andrieu, Éric, Mijoule, Claude

Journal:

Journal of Physics Condensed Matter

Year:

2011

Language:

english

File:

PDF, 2.17 MB

english, 2011

11

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

Jérôme Roques, Corinne Lacaze-Dufaure, Claude Mijoule

Journal:

Surface Science

Year:

2001

Language:

english

File:

PDF, 147 KB

english, 2001

12

First-principles study of sulfur multi-absorption in nickel and its segregation to the Ni(100) and Ni(111) surfaces

Kandaskalov, Dmytro, Monceau, Daniel, Mijoule, Claude, Connétable, Damien

Journal:

Surface Science

Year:

2013

Language:

english

File:

PDF, 767 KB

english, 2013

13

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

Roques, Jérôme, Lacaze-Dufaure, Corinne, Mijoule, Claude

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 180 KB

english, 2007

14

Density functional calculations of the formation and migration enthalpies of monovacancies in Ni: Comparison of local and nonlocal approaches

Megchiche, El Hocine, Pérusin, Simon, Barthelat, Jean-Claude, Mijoule, Claude

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 270 KB

english, 2006

15

Charge distributions and chemical effects. XLVII. Density matrix contribution to the charge distribution in hydrocarbons, arising from singly excited configurations in CI calculations

Mijoule, Claude, Leclercq, Jean-Marie, Comeau, Michel, Fliszár, Sándor, Picard, Maud

Journal:

Canadian Journal of Chemistry

Year:

1992

Language:

english

File:

PDF, 399 KB

english, 1992

16

Net charges and valence AO's in the methylamines; the hydrogen basis set and the properties of nitrogen

Re, Giuseppe Del, Fliszár, Sándor, Comeau, Michel, Mijoule, Claude

Journal:

Canadian Journal of Chemistry

Year:

1985

Language:

english

File:

PDF, 369 KB

english, 1985

17

Investigation of Nickelocene Decomposition during Chemical Vapor Deposition of Nickel

Brissonneau, Laurent, Sahnoun, Riadh, Mijoule, Claude, Vahlas, Constantin

Journal:

Journal of The Electrochemical Society

Year:

2000

Language:

english

File:

PDF, 247 KB

english, 2000

18

First-Principle Calculation of Monovacancy and Divacancy Interactions with Atomic Oxygen in Nickel: Thermal Expansion Effects

Mijoule, Claude, Megchiche, El Hocine, Andrieu, Eric, Monceau, Daniel

Journal:

Defect and Diffusion Forum

Year:

2009

Language:

english

File:

PDF, 517 KB

english, 2009

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