List of works - Bartolomeo Civalleri

(CD3CN)2H+ adducts in anhydrous H3PW12O40: a FTIR study

A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case

scientific article published on 01 October 2007

A computational multiscale strategy to the study of amorphous materials

A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface

Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea

scientific article published on 01 January 2007

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

Ab initio calculation of the crystalline structure and IR spectrum of polymers: nylon 6 polymorphs.

scientific article published on 5 July 2012

Ab initio periodic study of the conformational behavior of glycine helical homopeptides.

scientific article published in June 2010

Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method

article published in 2010

Adducts of alkali-metal ions with the CC triple bond: an experimental and ab initio study

An ab initio parameterized interatomic force field for hydroxyapatite

An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage

scientific article published on 01 June 2006

Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces

scientific article published on 25 March 2020

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

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3

scientific article published on 27 August 2018

Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals

Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene

scientific article published on 23 July 2014

CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids

scientific article published on 11 May 2019

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology

scientific article published on 10 October 2014

Challenges for large scale simulation: general discussion

scientific article published on 23 November 2020

Combined study of structural properties on metal-organic frameworks with same topology but different linkers or metal

Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of ⁴He nanodroplets on surfaces: ⁴He/graphene.

scientific article published in October 2014

Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme

scientific article published in December 2015

Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74

Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites

scientific article published on 23 January 2019

Cost-effective composite methods for large-scale solid-state calculations

scientific article published on 21 September 2020

Coupling of framework modes and adsorbate vibrations for CO2 molecularly adsorbed on alkali ZSM-5 zeolites: Mid- and far-infrared spectroscopy andab initiomodeling

Dielectric Properties of Zeolitic Imidazolate Frameworks in the Broad-Band Infrared Regime

scientific article published on 08 May 2018

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

Double-hybrid density-functional theory applied to molecular crystals ⬇️

Elucidating the Drug Release from Metal-Organic Framework Nanocomposites via In Situ Synchrotron Microspectroscopy and Theoretical Modeling

scientific article published on 16 January 2020

Entrapping molecules in zeolites nanocavities: a thermodynamic and ab-initio study

scientific article published on 01 February 2004

Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework

scientific article published on 29 February 2012

Extending and assessing composite electronic structure methods to the solid state

scientific article published on 01 September 2019

FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

article

Fundamental Aspects of H2S Adsorption on CPO-27-Ni

Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations

scientific article published on 26 March 2020

Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations

scientific article published on 13 September 2013

H2storage in isostructural UiO-67 and UiO-66 MOFs

scientific article published on 20 December 2011

High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion

article

Hydrogen storage of Mg–Zn mixed metal borohydrides

IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6

Identifying the role of terahertz vibrations in metal-organic frameworks: from gate-opening phenomenon to shear-driven structural destabilization.

scientific article published on 20 November 2014

Implicit solvation using a generalized finite-difference approach in CRYSTAL: implementation and results for molecules, polymers and surfaces

scientific article published on 01 November 2018

Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation

scientific article published on 01 July 2006

Interaction of H2with Alkali-Metal-Exchanged Zeolites: a Quantum Mechanical Study

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard⁻Jones Parameters for Water and to Study Solvation of TiO₂ Nanoparticles

Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations

scientific article published on 6 September 2011

Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1–x)Znx(BH4)2 Borohydrides by Means of Periodic DFT Calculations

scientific article published on 6 October 2014

Isoreticular zirconium-based metal-organic frameworks: discovering mechanical trends and elastic anomalies controlling chemical structure stability

scientific article published on 14 March 2016

Low energy excitations in NiO based on a direct Δ-SCF approach

article

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

Metal–organic frameworks properties from hybrid density functional approximations

scientific article published in 2022

Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulations

scientific article

New ultrasoft pseudopotentials for the study of silicates

article published in 2002

Normal vibrational analysis of a trans-planar syndiotactic polystyrene chain

scientific article published on 23 May 2007

Normal vibrational analysis of the syndiotactic polystyrene s(2/1)2 helix

scientific article published on 01 April 2009

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

article

Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation

article

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

Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2

article

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

scientific article published on 18 February 2010

Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets

article by Lorenzo Maschio et al published 7 April 2010 in Journal of Chemical Physics

Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study.

scientific article published on 11 March 2010

Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry

scientific article published on 10 February 2015

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

Range-separated double-hybrid density-functional theory applied to periodic systems

Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods

scientific article published on May 2013

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

Structure–activity relationships of simple molecules adsorbed on CPO-27-Ni metal–organic framework: In situ experiments vs. theory

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

scientific article published on 01 May 2020

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.

scientific article published in December 2009

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

scientific article published on 01 April 2004

The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: a periodic Hartree-Fock and B3-LYP study

scientific article

The unique Raman fingerprint of boron nitride substitution patterns in graphene.

scientific article published on 13 July 2016

The vibrational spectrum of alpha-AlOOH diaspore: an ab initio study with the CRYSTAL code

scientific article published on 13 July 2007

Theoretical and experimental characterization of pyrazolato-based Ni(ii) metal–organic frameworks

Theoretical and experimental study on Mg(BH4)2–Zn(BH4)2 mixed borohydrides

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

scientific article published on 15 December 2015

Understanding and Controlling the Dielectric Response of Metal-Organic Frameworks

scientific article published on 22 March 2018

List of works by Bartolomeo Civalleri

(CD3CN)2H+ adducts in anhydrous H3PW12O40: a FTIR study

A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case

A computational multiscale strategy to the study of amorphous materials

A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface

Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea

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

Ab initio calculation of the crystalline structure and IR spectrum of polymers: nylon 6 polymorphs.

Ab initio periodic study of the conformational behavior of glycine helical homopeptides.

Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method

Adducts of alkali-metal ions with the CC triple bond: an experimental and ab initio study

An ab initio parameterized interatomic force field for hydroxyapatite

An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage

Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces

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

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3

Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals

Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene

CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology

Challenges for large scale simulation: general discussion

Combined study of structural properties on metal-organic frameworks with same topology but different linkers or metal

Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of ⁴He nanodroplets on surfaces: ⁴He/graphene.

Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme

Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74

Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites

Cost-effective composite methods for large-scale solid-state calculations

Coupling of framework modes and adsorbate vibrations for CO2 molecularly adsorbed on alkali ZSM-5 zeolites: Mid- and far-infrared spectroscopy andab initiomodeling

Dielectric Properties of Zeolitic Imidazolate Frameworks in the Broad-Band Infrared Regime

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

Double-hybrid density-functional theory applied to molecular crystals ⬇️

Elucidating the Drug Release from Metal-Organic Framework Nanocomposites via In Situ Synchrotron Microspectroscopy and Theoretical Modeling

Entrapping molecules in zeolites nanocavities: a thermodynamic and ab-initio study

Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework

Extending and assessing composite electronic structure methods to the solid state

FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

Fundamental Aspects of H2S Adsorption on CPO-27-Ni

Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations

Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations

H2storage in isostructural UiO-67 and UiO-66 MOFs

High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion

Hydrogen storage of Mg–Zn mixed metal borohydrides

IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6

Identifying the role of terahertz vibrations in metal-organic frameworks: from gate-opening phenomenon to shear-driven structural destabilization.

Implicit solvation using a generalized finite-difference approach in CRYSTAL: implementation and results for molecules, polymers and surfaces

Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation

Interaction of H2with Alkali-Metal-Exchanged Zeolites: a Quantum Mechanical Study

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard⁻Jones Parameters for Water and to Study Solvation of TiO₂ Nanoparticles

Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations

Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1–x)Znx(BH4)2 Borohydrides by Means of Periodic DFT Calculations

Isoreticular zirconium-based metal-organic frameworks: discovering mechanical trends and elastic anomalies controlling chemical structure stability

Low energy excitations in NiO based on a direct Δ-SCF approach

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

Metal–organic frameworks properties from hybrid density functional approximations

Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulations

New ultrasoft pseudopotentials for the study of silicates

Normal vibrational analysis of a trans-planar syndiotactic polystyrene chain

Normal vibrational analysis of the syndiotactic polystyrene s(2/1)2 helix

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

Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation

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

Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets

Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study.

Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry

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

Range-separated double-hybrid density-functional theory applied to periodic systems

Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods

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

Structure–activity relationships of simple molecules adsorbed on CPO-27-Ni metal–organic framework: In situ experiments vs. theory

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

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.

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: a periodic Hartree-Fock and B3-LYP study

The unique Raman fingerprint of boron nitride substitution patterns in graphene.