Rérat, Michel 1956-...
![Sudoc [ABES], France](/viaf/images/flags/SUDOC.png "Sudoc [ABES], France")
Michel Rérat
VIAF ID: 5017732 (Personal)
Permalink: http://viaf.org/viaf/5017732
Preferred Forms
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100 0 _
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Michel Rérat
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Rérat
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Michel
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1956-....
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100 1 _
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Rérat, Michel,
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1956-....
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100 1 _
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Rérat, Michel
‡d
1956-...
4xx's: Alternate Name Forms (2)
Works
| Title | Sources |
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| Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids |
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| Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods |
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| Approche quantique des défauts ponctuels dans les systèmes cristallins : identification et influence sur les propriétés d’optique non linéaire. |
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| Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4 |
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| Calcul quantique de susceptibilités électriques dans les solides cristallins. |
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| The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code |
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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. |
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| The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme. |
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| 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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| Conception par la modélisation moléculaire de matériaux à propriétés piézoélectriques augmentées. |
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| The CRYSTAL code, 1976-2020 and beyond, a long story |
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| CRYSTAL14: A program for theab initioinvestigation of crystalline solids |
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| Design Of Enhanced Piezoelectric Materials From Quantum Chemical Calculations |
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| Dipole Polarizabilities of Li, C, and O and Long-Range Coefficients for Various Molecular States of Li2, CO, and O2 |
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| Dual luminescence in solid CuI(piperazine): hypothesis of an emissive 1-D delocalized excited state |
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| Dynamic scalar and tensor polarizabilities of the 2 (1)P and 2 (3)P states of He |
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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 |
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| The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation. |
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| Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids |
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| Etude ab-initio de la réponse diélectrique de pérovskites à haute permitivité diélectrique pour le stockage de l'énergie |
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| Evaluating dynamic multipole polarizabilities and van der Waals dispersion coefficients of two-electron systems with a quantum Monte Carlo calculation: A comparison with some ab initio calculations |
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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 |
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| First-principles optical response of semiconductors and oxide materials |
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| From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach |
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| Méthode invariante de jauge pour le calcul de propriétés magnétiques applications à de petites molécules |
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| Modélisation quantique de l'adsorption de molécules sur la surface de semi-conducteurs |
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| Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN |
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| Piezoelectric, elastic, structural and dielectric properties of the Si(1-x)Ge(x)O(2) solid solution: a theoretical study |
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| Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals |
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| Quantum-mechanical condensed matter simulations with CRYSTAL |
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| Rationalisation of electrochemical mecanisms in Li-ion batteries through vibrational analysis. |
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| RECHERCHE DE MOLÉCULES À VALENCES NON-USUELLES ET ÉTUDE DES CHEMINS DE RÉACTIONS. |
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| Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project |
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| Research on unusual molecules and reactive intermediates |
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| Solvatation implicite généralisée pour les systèmes finis et infinis périodiques |
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| Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method |
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| STUDY OF ELECTRONIC SCATTERING PROPERTIES OF PERIODIC SYSTEMS. APPLICATION TO ZINC-BLENDE SEMICONDUCTORS. |
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| Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra |
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| Théorie des perturbations en matrice densité N-représentable. |
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| Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals |
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| Time-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiH |
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| The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations |
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