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Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids.Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method.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.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.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)].Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems.The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation.Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme.Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory.Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach.Piezoelectric, elastic, structural and dielectric properties of the Si(1-x)Ge(x)O(2) solid solution: a theoretical studyAb 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 experimentsThird-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl RadicalsDual luminescence in solid CuI(piperazine): hypothesis of an emissive 1-D delocalized excited stateCRYSTAL14: A program for theab initioinvestigation of crystalline solidsElectronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functionalPeriodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BNRecovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement ProjectFirst-principles optical response of semiconductors and oxide materialsCalculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham MethodsQuantum-mechanical condensed matter simulations with CRYSTALProperties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT FunctionalsDipole Polarizabilities of Li, C, and O and Long-Range Coefficients for Various Molecular States of Li2, CO, and O2Calculation of dynamic polarizabilities with a multideterminental ket including a dipole-moment factor: Extrapolation method and application to Li2, LiH, and COPerformance of a gauge-invariant method on calculated dynamic polarizabilitiesTime-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiHEvaluating 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 calculationsDynamic polarizabilities and van der Waals coefficients of the 2 (1)S and 2 (3)S metastable states of heliumDynamic scalar and tensor polarizabilities of the 2 (1)P and 2 (3)P states of HeDynamic polarizabilities and van der Waals coefficients for the ground 2 (2)S and excited 2 (4)Po states of LiThe calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal codeStatic and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation methodCalculation of the static electronic second hyperpolarizability or chi(3) tensor of three-dimensional periodic compounds with a local basis setCalculation of the dielectric constant epsilon and first nonlinear susceptibility chi((2)) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL codeBrillouin spectroscopy, calculated elastic and bond properties of GaAsO4The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulationsAb Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of SolidsAnharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy SurfaceAnharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI MethodsSubstitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra
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P50
description
onderzoeker
@nl
researcher, ORCID id # 0000-0002-8459-5499
@en
name
Michel Rérat
@ast
Michel Rérat
@en
Michel Rérat
@es
Michel Rérat
@nl
type
label
Michel Rérat
@ast
Michel Rérat
@en
Michel Rérat
@es
Michel Rérat
@nl
prefLabel
Michel Rérat
@ast
Michel Rérat
@en
Michel Rérat
@es
Michel Rérat
@nl
P106
P1153
22963729300
P31
P496
0000-0002-8459-5499