about
Stable prenucleation mineral clusters are liquid-like ionic polymers.First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.Oxygen spectroscopy and polarization-dependent imaging contrast (PIC)-mapping of calcium carbonate minerals and biominerals.Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation.Development of accurate force fields for the simulation of biomineralization.On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.The Multiple Structures of VateriteAnhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction StudyDye functionalized carbon nanotubes for photoelectrochemical water splitting – role of inner tubesThermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous SpeciationStructure of hydrated calcium carbonates: A first-principles studyProbing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman SpectroscopyExamining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium CarbonateA new structural model for disorder in vaterite from first-principles calculationsExploring the influence of organic species on pre- and post-nucleation calcium carbonateAb Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine InterfaceQuantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartineThe Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensitiesStructure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functionalRelative Energy of Aluminum Hydroxides: The Role of Electron CorrelationSerpentine polymorphism: a quantitative insight from first-principles calculationsPhysico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis FunctionsProperties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT FunctionalsAnatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT PredictionAb-initioquantum mechanical study of akdalaite (5Al2O3· H2O): structure and vibrational spectrumElectrochemically substituted metal phthalocyanines, e-MPc (M = Co, Ni), as highly active and selective catalysts for CO2 reductionAssessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulationsMagnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulationOn the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicatesPerformance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case studyAb initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrumQuantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartineSingle-layered chrysotile nanotubes: A quantum mechanical ab initio simulationStructure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A Quantum Mechanical ab Initio Study with the CRYSTAL06 CodeAb Initioinvestigation of the interaction of H2with lithium exchanged low-silica chabazitesStructure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 codeHomochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixtureSimulation of Calcium Phosphate Prenucleation Clusters in Aqueous Solution: Association beyond Ion PairingThe CRYSTAL code, 1976-2020 and beyond, a long story
P50
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P50
description
hulumtuese
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Raffaella Demichelis
@ast
Raffaella Demichelis
@en
Raffaella Demichelis
@es
Raffaella Demichelis
@nl
type
label
Raffaella Demichelis
@ast
Raffaella Demichelis
@en
Raffaella Demichelis
@es
Raffaella Demichelis
@nl
prefLabel
Raffaella Demichelis
@ast
Raffaella Demichelis
@en
Raffaella Demichelis
@es
Raffaella Demichelis
@nl
P106
P1153
24537163700
P21
P31
P496
0000-0001-9741-213X