List of works - Alessandro Erba

A fundamental connection between symmetry and spatial localization properties of basis sets

A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI

article

A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite

scientific article published in 2018

Accurate dynamical structure factors from ab initio lattice dynamics: the case of crystalline silicon

scientific article published on 18 October 2012

Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description

scientific article published on 23 June 2022

Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface

scientific article published on 10 May 2019

Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods

scientific article published on 28 May 2019

Anharmonic thermal oscillations of the electron momentum distribution in lithium fluoride

scientific article published on 10 September 2015

Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations

Anisotropy of the electron momentum distribution in α-quartz investigated by Compton scattering and ab initio simulations

scientific article published on 8 December 2011

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

scientific article published on 01 May 2015

Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems

Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon

scholarly article in Physical Review B, vol. 83 no. 12, March 2011

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation

scientific article published on 10 April 2020

Cryscor: a program for the post-Hartree–Fock treatment of periodic systems

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method

article published in 2016

Elasticity of grossular-andradite solid solution: an ab initio investigation

scientific article published on 19 June 2014

Electromechanical Properties of Ba(1-x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations

scientific article published on 17 November 2017

Electron density analysis of large (molecular and periodic) systems: A parallel implementation

scientific article published on 31 July 2015

Elucidating the structure and dynamics of CO ad-layers on MgO surfaces

scientific article published on 01 December 2019

Erratum to: Elastic properties of six silicate garnet end members from accurate ab initio simulations

scientific article published on 29 November 2013

Evaluation of the electron momentum density of crystalline systems from Ab initio linear combination of atomic orbitals calculations

scientific article published on 25 January 2012

Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon

scientific article published on 25 November 2010

Fundamental Role of Fock Exchange in Relativistic Density Functional Theory

scientific article published on 14 June 2019

High pressure elastic properties of minerals from ab initio simulations: the case of pyrope, grossular and andradite silicate garnets

scientific article published in March 2014

In silico infrared and Raman spectroscopy under pressure: the case of CaSnO3 perovskite.

scientific article

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations

scientific article published on 21 June 2016

Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine

scientific article

Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties

article

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition

scientific article published on 11 December 2014

Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code

scientific article published on 5 September 2017

MP2 versus density-functional theory study of the Compton profiles of crystalline urea

scholarly article in Physical Review B, vol. 81 no. 16, April 2010

Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method

scientific article published on 01 November 2019

Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approach

scientific article published in July 2012

Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches

scientific article published on 09 December 2016

On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques.

scientific article published in September 2014

On how differently the quasi-harmonic approximation works for two isostructural crystals: thermal properties of periclase and lime

scientific article published on 01 January 2015

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

scientific article published in September 2014

Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate.

scientific article published on 4 November 2015

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method

scientific article published on 21 July 2021

Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation

scientific article published on 21 July 2021

Piezo-optic and elasto-optic properties of monoclinic triglycine sulfate crystals.

scientific article published in December 2017

Piezo-optic tensor of crystals from quantum-mechanical calculations

scientific article published in October 2015

Piezoelectric, elastic, structural and dielectric properties of the Si(1-x)Ge(x)O(2) solid solution: a theoretical study

scientific article published on 25 April 2014

Pressure effect on elastic anisotropy of crystals from ab initio simulations: the case of silicate garnets

scientific article published on 01 June 2014

Pressure-induced transitions in solid nitrogen: Role of dispersive interactions

scholarly article in Physical Review B, vol. 84 no. 1, July 2011

Probing the Mechanochemistry of Metal-Organic Frameworks with Low-Frequency Vibrational Spectroscopy

Probing the Mechanochemistry of Metal–Organic Frameworks with Low-Frequency Vibrational Spectroscopy

Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate salts

scientific article published on 18 October 2017

Quantum-mechanical condensed matter simulations with CRYSTAL

scientific article published on 4 March 2018

Quasi-Harmonic Lattice Dynamics of a Prototypical Metal-Organic Framework

Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations ⬇️

scientific article published on 21 December 2015

Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation

Self-consistent hybrid functionals for solids: a fully-automated implementation

scientific article published on 8 June 2017

Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory

scientific article published on 01 August 2019

Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

scientific article published on 01 August 2019

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite

scientific article published in May 2015

The VN3H defect in diamond: a quantum-mechanical characterization.

scientific article

The characterization of the VN x H y defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation

scholarly article in Carbon, vol. 132, June 2018

The internal-strain tensor of crystals for nuclear-relaxed elastic and piezoelectric constants: on the full exploitation of its symmetry features.

scientific article published in May 2016

The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

scientific article published on 01 February 2013

The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation

scientific article published in January 2013

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.

scientific article published on 15 December 2015

Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

scientific article published on 24 September 2020

Zinc oxide nanotubes: an ab initio investigation of their structural, vibrational, elastic, and dielectric properties.

scientific article published in June 2013

List of works by Alessandro Erba

A fundamental connection between symmetry and spatial localization properties of basis sets

A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI

A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite

Accurate dynamical structure factors from ab initio lattice dynamics: the case of crystalline silicon

Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description

Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface

Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods

Anharmonic thermal oscillations of the electron momentum distribution in lithium fluoride

Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations

Anisotropy of the electron momentum distribution in α-quartz investigated by Compton scattering and ab initio simulations

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

Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems

Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation

Cryscor: a program for the post-Hartree–Fock treatment of periodic systems

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method

Elasticity of grossular-andradite solid solution: an ab initio investigation

Electromechanical Properties of Ba(1-x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations

Electron density analysis of large (molecular and periodic) systems: A parallel implementation

Elucidating the structure and dynamics of CO ad-layers on MgO surfaces

Erratum to: Elastic properties of six silicate garnet end members from accurate ab initio simulations

Evaluation of the electron momentum density of crystalline systems from Ab initio linear combination of atomic orbitals calculations

Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon

Fundamental Role of Fock Exchange in Relativistic Density Functional Theory

High pressure elastic properties of minerals from ab initio simulations: the case of pyrope, grossular and andradite silicate garnets

In silico infrared and Raman spectroscopy under pressure: the case of CaSnO3 perovskite.

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations

Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine

Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition

Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code

MP2 versus density-functional theory study of the Compton profiles of crystalline urea

Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method

Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approach

Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches

On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques.

On how differently the quasi-harmonic approximation works for two isostructural crystals: thermal properties of periclase and lime

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate.

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method

Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation

Piezo-optic and elasto-optic properties of monoclinic triglycine sulfate crystals.

Piezo-optic tensor of crystals from quantum-mechanical calculations

Piezoelectric, elastic, structural and dielectric properties of the Si(1-x)Ge(x)O(2) solid solution: a theoretical study

Pressure effect on elastic anisotropy of crystals from ab initio simulations: the case of silicate garnets

Pressure-induced transitions in solid nitrogen: Role of dispersive interactions

Probing the Mechanochemistry of Metal-Organic Frameworks with Low-Frequency Vibrational Spectroscopy

Probing the Mechanochemistry of Metal–Organic Frameworks with Low-Frequency Vibrational Spectroscopy

Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate salts

Quantum-mechanical condensed matter simulations with CRYSTAL

Quasi-Harmonic Lattice Dynamics of a Prototypical Metal-Organic Framework

Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations ⬇️

Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation

Self-consistent hybrid functionals for solids: a fully-automated implementation

Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory

Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite

The VN3H defect in diamond: a quantum-mechanical characterization.

The characterization of the VN x H y defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation

The internal-strain tensor of crystals for nuclear-relaxed elastic and piezoelectric constants: on the full exploitation of its symmetry features.

The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.

Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

Zinc oxide nanotubes: an ab initio investigation of their structural, vibrational, elastic, and dielectric properties.