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First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes
Michel Rérat
,
Bernard Kirtman
Article dans une revue
hal-03270579v1
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Magnetic Semiconductor Properties of RbLnSe2 (Ln = Ce, Pr, Nd, Gd): A Density Functional Study
Lahcene Azzouz
,
Mohamed Halit
,
Zoulikha Charifi
,
Hakim Baaziz
,
Michel Rérat
,
et al.
Article dans une revue
hal-02444678v1
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Calculation of the dynamic first electronic hyperpolarizability β (- ω σ; ω 1, ω 2) of periodic systems. Theory, validation, and application to multi-layer MoS2
L. Maschio
,
Michel Rérat
,
B. Kirtman
,
Roberto Dovesi
Article dans une revue
hal-01546722v1
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Calculation of the dielectric constant and first nonlinear susceptibility ?(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code
V. Lacivita
,
Michel Rérat
,
B. Kirtman
,
M. Ferrero
,
R. Orlando
,
et al.
Article dans une revue
hal-01617911v1
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Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments
Philippe Carbonnière
,
Michel Rérat
,
Fernand Spiegelman
,
Ajit J. Thakkar
Article dans une revue
hal-01529270v1
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Long-range coefficients for the low-lying electronic states of BeLi and Be2
Didier Bégué
,
M. Mérawa
,
Michel Rérat
,
Claude Pouchan
Journal of Chemical Physics, 1999, 110 (4), pp.2051-2058
Article dans une revue
hal-01598766v1
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First-principles calculations of optical properties of GeC, SnC and GeSn under hydrostatic pressure
M. Sahnoun
,
R. Khenata
,
H. Baltache
,
Michel Rérat
,
M. Driz
,
et al.
Article dans une revue
istex
hal-01610594v1
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First-principles calculations of nonlinear optical susceptibility of inorganic materials
Michel Rérat
,
W.-D. Cheng
,
R. Pandey
Article dans une revue
hal-01610605v1
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First-principle study of structural, electronic and elastic properties of SrS, SrSe and SrTe under pressure
R. Khenata
,
H. Baltache
,
Michel Rérat
,
M. Driz
,
M. Sahnoun
,
et al.
Article dans une revue
istex
hal-01610601v1
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Potential of ZrO2 and HfO2 materials for nonlinear optical applications: First-principles study and experimental challenges
Ali El Boutaybi
,
Thomas Maroutian
,
Sylvia Matzen
,
Laurent Vivien
,
Panaghiotis Karamanis
,
et al.
Proceedings/Recueil des communications
hal-04062841v1
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Tuning Novel NaLaS 2(1– x ) (Se or Te) 2 x Alloys as Light-Absorbing Materials by Dopant-Induced Crystallographic Phase and Electronic Structure Transitions
Lahcene Azzouz
,
Michel Rérat
,
Chérif Matta
Article dans une revue
hal-04190460v1
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A quantum chemical method for the calculation of dynamic structure factors: Applications to silicon, magnesium oxide and beryllium oxide
P. Azavant
,
A. Lichanot
,
Michel Rérat
,
M. Chaillet
Article dans une revue
istex
hal-01610625v1
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Structural, electronic and optical properties of fluorite-type compounds
R. Khenata
,
B. Daoudi
,
M. Sahnoun
,
H. Baltache
,
Michel Rérat
,
et al.
Article dans une revue
istex
hal-01610593v1
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Gauge-dependent ket calculation of the magnetic properties of molecules. Part I. Method and application to H2, H2O and CO
J.P. Flament
,
H.P. Gervais
,
Michel Rérat
Article dans une revue
istex
hal-01610633v1
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Electronic and optical modeling of solar cell compounds CuGaSe 2 and CuInSe 2
A. Soni
,
A. Dashora
,
V. Gupta
,
C.M. Arora
,
Michel Rérat
,
et al.
Article dans une revue
istex
hal-01610579v1
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Intramolecular dependence of the frequency dependent polarizabilities of Li2(a 3Σu+) and Na2(a 3Σu+) and van der Waals dispersion coefficients for atom-diatom and diatom-diatom alkali dimers
Michel Rérat
,
B. Bussery-Honvault
Article dans une revue
hal-01610598v1
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Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations
Hassan Denawi
,
Panaghiotis Karamanis
,
Michel Rérat
Article dans une revue
hal-03128051v1
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RbCeX2 Crystal (X = S, Se, Te): Pressure-Induced Spin-Selective Gapless Transition and Response Properties
Lahcene Azzouz
,
Mohamed Halit
,
Hassan Denawi
,
Zoulikha Charifi
,
Hakim Baaziz
,
et al.
Article dans une revue
hal-03457391v1
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Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds
R. Khenata
,
M. Sahnoun
,
H. Baltache
,
Michel Rérat
,
A.H. Reshak
,
et al.
Article dans une revue
istex
hal-01610597v1
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Beryllium oxide nanotubes and their connection to the flat monolayer
J. Baima
,
A. Erba
,
Michel Rérat
,
R. Orlando
,
R. Dovesi
Article dans une revue
hal-01610562v1
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Structural and electronic properties of Sb-doped SnO2 (1 1 0) surface: A first principles study
A. Boumeddiene
,
F. Bouamra
,
Michel Rérat
,
H. Belkhir
Article dans une revue
istex
hal-01610564v1
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Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect
Michel Rérat
,
Panaghiotis Karamanis
,
B. Civalleri
,
L. Maschio
,
V. Lacivita
,
et al.
Article dans une revue
hal-01689447v1
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Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis
S. Salustro
,
F.S. Gentile
,
P. d'Arco
,
B. Civalleri
,
Michel Rérat
,
et al.
Article dans une revue
hal-01657510v1
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Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional
Yves Noël
,
M. Delapierre
,
L. Maschio
,
Michel Rérat
,
C.M. Zicivichi-Wilson
,
et al.
Article dans une revue
hal-00687882v1
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Organic Clathrates for Novel Phase Change Materials.
Jean-Philippe Torre
,
Jean-Marc Sotiropoulos
,
Didier Haillot
,
L. Marlin
,
Heinz Gornitzka
,
et al.
COLLOQUE ENERGIE DU CNRS, Jan 2018, Paris, France. , 2018
Poster de conférence
hal-02116152v1
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Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme
Valentina Lacivita
,
Michel Rérat
,
Roberto Orlando
,
Roberto Dovesi
,
Philippe D’arco
Article dans une revue
hal-01292442v1
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Coupled perturbed Hartree-Fock calculation of the static polarizability for periodic systems: Implementation in the CRYSTAL code
M. Ferrero
,
Michel Rérat
,
R. Orlando
,
R. Dovesi
Communication dans un congrès
hal-01610588v1
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Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal
Michel Rérat
,
M. Ferrero
,
R. Dovesi
Article dans une revue
hal-01610589v1
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The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the CRYSTAL code
M. Perrero
,
Michel Rérat
,
R. Orlando
,
R. Dovesi
Article dans une revue
istex
hal-01610584v1
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First-principles study of structural, electronic and optical properties of BaF2 in its cubic, orthorhombic and hexagonal phases
H. Jiang
,
R. Pandey
,
Clovis Darrigan
,
Michel Rérat
Article dans une revue
hal-01549709v1
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