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List of works by Bartolomeo Civalleri

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CRYSTAL14: A program for theab initioinvestigation of crystalline solids

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

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

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
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
H2storage in isostructural UiO-67 and UiO-66 MOFs

scientific article published on 20 December 2011
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

scientific article published on 01 April 2004
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method

article published in 2010
Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

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

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

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

scientific article published on 13 September 2013
Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework

scientific article published on 29 February 2012
Isoreticular zirconium-based metal–organic frameworks: discovering mechanical trends and elastic anomalies controlling chemical structure stability

scientific article published on 14 March 2016
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.

scientific article published on 15 December 2015
Ab initio calculation of the crystalline structure and IR spectrum of polymers: nylon 6 polymorphs.

scientific article published on 5 July 2012
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
Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation

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

scientific article published on 13 July 2007
Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals

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

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

scientific article published on 10 February 2015
Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulations

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

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

scientific article published on July 28, 2014
Range-separated double-hybrid density-functional theory applied to periodic systems

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

scientific article published on 10 October 2014
High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion

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

scientific article published on 08 May 2018
New ultrasoft pseudopotentials for the study of silicates

article published in 2002
Coupling of framework modes and adsorbate vibrations for CO2 molecularly adsorbed on alkali ZSM-5 zeolites: Mid- and far-infrared spectroscopy andab initiomodeling

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

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

scientific article published on 01 July 2006
Hydrogen storage of Mg–Zn mixed metal borohydrides

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

scientific article published on 01 April 2009
Structure–activity relationships of simple molecules adsorbed on CPO-27-Ni metal–organic framework: In situ experiments vs. theory

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

scientific article published on May 2013
The unique Raman fingerprint of boron nitride substitution patterns in graphene.

scientific article published on 13 July 2016
Understanding and Controlling the Dielectric Response of Metal-Organic Frameworks

scientific article published on 22 March 2018
Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea

scientific article published on 01 January 2007
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
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
CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids

scientific article published on 11 May 2019
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
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

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

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