List of works - Raffaella Demichelis

A new structural model for disorder in vaterite from first-principles calculations

article

Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface

Ab Initioinvestigation of the interaction of H2with lithium exchanged low-silica chabazites

Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum

Ab-initio quantum mechanical study of akdalaite (5Al2O3· H2O): structure and vibrational spectrum

Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction

Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3

scientific article published on 01 May 2015

Development of accurate force fields for the simulation of biomineralization

scientific article published in January 2013

Dye functionalized carbon nanotubes for photoelectrochemical water splitting – role of inner tubes

Electrochemically substituted metal phthalocyanines, e-MPc (M = Co, Ni), as highly active and selective catalysts for CO2 reduction

Examining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate

Exploring the influence of organic species on pre- and post-nucleation calcium carbonate

article

First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets

scientific article published on 14 May 2015

Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture

scientific article published on 24 May 2019

Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation

On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates

article

On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials

scientific article published in March 2010

Oxygen spectroscopy and polarization-dependent imaging contrast (PIC)-mapping of calcium carbonate minerals and biominerals

scientific article

Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

scholarly article by Raffaella Demichelis et al published 9 June 2011 in Journal of Physical Chemistry C

Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy

article published in 2014

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine

Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation

scientific article published on 7 June 2012

Serpentine polymorphism: a quantitative insight from first-principles calculations

article published in 2016

Simulation of Calcium Phosphate Prenucleation Clusters in Aqueous Solution: Association beyond Ion Pairing

scientific article published on 10 September 2019

Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation

scientific article published on 12 December 2017

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation

scientific article published on 01 November 2009

Stable prenucleation mineral clusters are liquid-like ionic polymers

scientific article published on 20 December 2011

Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A Quantum Mechanical ab Initio Study with the CRYSTAL06 Code

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional

article published in 2010

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code

Structure of hydrated calcium carbonates: A first-principles study

The CRYSTAL code, 1976-2020 and beyond, a long story

scientific article published on 01 May 2020

The Multiple Structures of Vaterite

article

The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities

The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations

scholarly article

Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation

article

List of works by Raffaella Demichelis

A new structural model for disorder in vaterite from first-principles calculations

Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface

Ab Initioinvestigation of the interaction of H2with lithium exchanged low-silica chabazites

Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum

Ab-initio quantum mechanical study of akdalaite (5Al2O3· H2O): structure and vibrational spectrum

Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction

Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3

Development of accurate force fields for the simulation of biomineralization

Dye functionalized carbon nanotubes for photoelectrochemical water splitting – role of inner tubes

Electrochemically substituted metal phthalocyanines, e-MPc (M = Co, Ni), as highly active and selective catalysts for CO2 reduction

Examining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate

Exploring the influence of organic species on pre- and post-nucleation calcium carbonate

First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets

Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture

Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation

On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates

On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials

Oxygen spectroscopy and polarization-dependent imaging contrast (PIC)-mapping of calcium carbonate minerals and biominerals

Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine

Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation

Serpentine polymorphism: a quantitative insight from first-principles calculations

Simulation of Calcium Phosphate Prenucleation Clusters in Aqueous Solution: Association beyond Ion Pairing

Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation

Stable prenucleation mineral clusters are liquid-like ionic polymers

Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A Quantum Mechanical ab Initio Study with the CRYSTAL06 Code

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code

Structure of hydrated calcium carbonates: A first-principles study

The CRYSTAL code, 1976-2020 and beyond, a long story

The Multiple Structures of Vaterite

The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities

The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations

Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation