Michel Rérat - Dissemin

Papers authored by Michel Rérat

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2016 Khaled Elsayed El-Kelany, Philippe Carbonniere, Alessandro Erba, Jean-Marc Sotiropoulos, Michel Rérat

Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization

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Simone Salustro, Lorenzo Maschio, Bernard Kirtman, Michel Rérat

, Roberto Dovesi

Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals

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Valentina Lacivita, Philippe d'Arco, Michel Rérat

, Roberto Orlando, Roberto Dovesi, Philippe D’Arco

Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree-Fock/Kohn-Sham scheme

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Nicolás Otero, Khaled E. El-Kelany, Claude Pouchan, Michel Rérat

, Panaghiotis Karamanis

Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids

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2015 Lorenzo Maschio, Michel Rérat

, Bernard Kirtman, Roberto Dovesi

Calculation of the dynamic first electronic hyperpolarizabilityβ(−ωσ;ω1,ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2

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Michel Rérat

, Lorenzo Maschio, Bernard Kirtman, Bartolomeo Civalleri

, Roberto Dovesi

Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham Scheme

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Anna Maria Ferrari, Roberto Orlando, Michel Rérat

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

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khaled E. El kelany, K.-H. E. El-Kelany, Philippe-H. Carbonniere, Alessandro Erba, Michel Rérat

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

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Lucia Maini, Dario Braga, Paolo Pio Mazzeo, Lorenzo Maschio, Michel Rérat

, Ilse Manet, Barbara Ventura

Dual Luminescence in solid CuI(Piperazine): Hypothesis of an Emissive 1-D Delocalized Excited State

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2014 Kh E. El-Kelany, A. Erba, P. Carbonnière, M. Rérat

Piezoelectric, elastic, structural and dielectric properties of the Si1−xGexO2solid solution: a theoretical study

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Tangui Le Bahers, Michel Rérat

, Philippe Sautet

Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT

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A. Mahmoud, A. Erba, K.-H. E. El-Kelany, M. Rérat

, R. Orlando

Low-temperature phase of BaTiO3: Piezoelectric, dielectric, elastic, and photoelastic properties fromab initiosimulations

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2013 Gustavo Sophia, Philippe Baranek, Christian Sarrazin, Michel Rérat

, Roberto Dovesi

First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites

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A. Boumeddiene, F. Bouamra, M. Rérat

, H. Belkhir

Structural and electronic properties of Sb-doped SnO2 (110) surface: A first principles study

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Lorenzo Maschio, Bernard Kirtman, Michel Rérat

, Roberto Orlando, Roberto Dovesi

Comment on "Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method" [J. Chem. Phys. 137, 204113 (2012)]

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A. Erba, K.-H. E. El-Kelany, M. Ferrero, I. Baraille, M. Rérat

Piezoelectricity of SrTiO3: Anab initiodescription

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Jacopo Baima, Alessandro Erba, Michel Rérat

, Roberto Orlando, Roberto Dovesi

Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

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F. Bouamra, A. Boumeddiene, M. Rérat

, H. Belkhir

First principles calculations of magnetic properties of Rh-doped SnO2(110) surfaces

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A. Erba, M. Ferrabone, J. Baima, R. Orlando, M. Rérat

, R. Dovesi

The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

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Lorenzo Maschio, Bernard Kirtman, Michel Rérat

, Roberto Orlando, Roberto Dovesi

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

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Papers authored by Michel Rérat