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Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques.Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon.Zinc oxide nanotubes: an ab initio investigation of their structural, vibrational, elastic, and dielectric properties.Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate salts.Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code.Self-consistent hybrid functionals for solids: a fully-automated implementation.Electromechanical Properties of Ba(1-x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations.Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine.Piezo-optic and elasto-optic properties of monoclinic triglycine sulfate crystals.Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations.Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate.On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations.Electron density analysis of large (molecular and periodic) systems: A parallel implementation.Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite.Piezo-optic tensor of crystals from quantum-mechanical calculations.Elasticity of grossular-andradite solid solution: an ab initio investigation.High pressure elastic properties of minerals from ab initio simulations: the case of pyrope, grossular and andradite silicate garnets.Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approach.The internal-strain tensor of crystals for nuclear-relaxed elastic and piezoelectric constants: on the full exploitation of its symmetry features.In silico infrared and Raman spectroscopy under pressure: the case of CaSnO3 perovskite.The VN3H defect in diamond: a quantum-mechanical characterization.Piezoelectric, elastic, structural and dielectric properties of the Si(1-x)Ge(x)O(2) solid solution: a theoretical studyRaman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculationsAnisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculationsDirect Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham MethodCRYSTAL14: A program for theab initioinvestigation of crystalline solidsRaman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulationCryscor: a program for the post-Hartree–Fock treatment of periodic systemsA post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phasesBeyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline siliconPressure-induced transitions in solid nitrogen: Role of dispersive interactionsMP2 versus density-functional theory study of the Compton profiles of crystalline ureaA local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XIDFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of IcePeriodic density functional theory and local-MP2 study of the librational modes of Ice XIA quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskiteQuantum-mechanical condensed matter simulations with CRYSTALAnisotropy of the electron momentum distribution inα-quartz investigated by Compton scattering andab initiosimulationsKatoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition
P50
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Alessandro Erba
@ast
Alessandro Erba
@en
Alessandro Erba
@es
Alessandro Erba
@nl
Alessandro Erba
@sl
type
label
Alessandro Erba
@ast
Alessandro Erba
@en
Alessandro Erba
@es
Alessandro Erba
@nl
Alessandro Erba
@sl
prefLabel
Alessandro Erba
@ast
Alessandro Erba
@en
Alessandro Erba
@es
Alessandro Erba
@nl
Alessandro Erba
@sl
P106
P21
P2456
P31
P496
0000-0002-2986-4254