List of works - Lorenzo Maschio

A local MP2 periodic study of crystalline argon

scholarly article by Silvia Casassa et al published 1 June 2008 in Journal of Physics: Conference Series

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

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

scientific article published in October 2013

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method.

scientific article published on November 2012

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

article published in 2010

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

Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

article

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

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

Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride

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

Binding is responsible for exceptional hardness in polyethylene/silicalite nanocomposite materials

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

scientific article published on 6 December 2018

Calculation of the dynamic first electronic hyperpolarizability β(-ω(σ); ω(1), ω(2)) of periodic systems. Theory, validation, and application to multi-layer MoS2.

scientific article published on December 2015

Comment on "Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method" [J. Chem. Phys. 137, 204113 (2012)].

scientific article published in October 2013

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 aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS

Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules

scientific article published on 18 December 2019

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

Diffraction of helium on MgO(100) surface calculated from first-principles

article

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

article published in 2016

Direct inversion of the iterative subspace (DIIS) convergence accelerator for crystalline solids employing Gaussian basis sets

Dispersion corrected DFT calculations for the adsorption of N2O on MgO

Dispersion interactions in silicon allotropes.

scientific article published on 3 March 2017

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

Dual luminescence in solid CuI(piperazine): hypothesis of an emissive 1-D delocalized excited state

Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study

Electron correlation at the MgF2(110) surface: a comparison of incremental and local correlation methods.

scientific article published in January 2015

Electron correlation decides the stability of cubic versus hexagonal boron nitride

scholarly article by Migen Halo et al published 19 January 2011 in Physical Review B

Electronic Excitations in Crystalline Solids through the Maximum Overlap Method

scientific article published on 30 September 2021

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

article

Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon

scientific article published on 25 November 2010

Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark

scientific article published in March 2017

Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms

scholarly article by Lorenzo Maschio et al published 6 August 2007 in Physical Review B

Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal

scholarly article in Physical Review B, vol. 76 no. 7, August 2007

Fitting of local densities in periodic systems

scholarly article in Physical Review B, vol. 78 no. 7, August 2008

Folic Acid in the Solid State: A Synergistic Computational, Spectroscopic, and Structural Approach

Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree–Fock Solution

Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function

scientific article published on 19 October 2020

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

scientific article published on 26 March 2020

Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodicab initiostudy

scholarly article by Denis Usvyat et al published 9 July 2012 in Physical Review B

He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential

scientific article published on 12 July 2011

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 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

Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal: A computational DFT study

scientific article published in October 2016

Local MP2 periodic study of rare-gas crystals

Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation

scientific article published on 19 August 2011

Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids

article published in 2012

Local-MP2 electron correlation method for nonconducting crystals

scientific article published in March 2005

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

On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in Diamond

scientific article published on 24 May 2019

On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals

article

On the Stability of Dititanate Nanotubes: A Density Functional Theory Study

article

On the exfoliation and anisotropic thermal expansion of black phosphorus

scholarly article by Giuseppe Sansone et al published 2018 in Chemical Communications

One Step Toward a New Generation of C-MOS Compatible Oxide P-N Junctions: Structure of the LSMO/ZnO Interface Elucidated by an Experimental and Theoretical Synergic Work

scientific article published on 25 May 2017

One-Dimensional Phosphorus Nanostructures: from Nanorings to Nanohelices.

scientific article

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

article

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

article

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN

article

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

Periodic local MP2 method employing orbital specific virtuals

scientific article published in September 2015

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

scientific article published in October 2008

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

Periodic local-MP2 computational study of crystalline neon

scholarly article by Migen Halo et al published 2009 in Physical Chemistry Chemical Physics

Periodic quantum mechanical simulation of the He–MgO(100) interaction potential

article

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

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

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

Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation

Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts.

scientific article

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

Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code

article by Denis Usvyat et al published April 2010 in Zeitschrift fuer Physikalische Chemie

Structural Characteristics of Graphane-Type C and BN Nanostructures by Periodic Local MP2 Approach

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

article published in 2010

The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum

The CeFe11Ti permanent magnet: a closer look at the microstructure of the compound

scientific article published on 18 December 2019

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

article

The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study

scientific article published on 01 April 2014

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

The effect of electron correlation on the adsorption of hydrogen fluoride and water on magnesium fluoride surfaces

scientific article published on 01 July 2015

The infrared spectrum of spessartine Mn 3 Al 2 Si 3 O 12 : An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0)

article published in 2011

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

scientific article published on 13 July 2016

Thermoelectric Properties of p-Type CuO, CuO, and NiO from Hybrid Density Functional Theory

Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals

article

Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach

scientific article published on 12 December 2015

List of works by Lorenzo Maschio

A local MP2 periodic study of crystalline argon

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

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method.

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

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

Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

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

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

Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride

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

Binding is responsible for exceptional hardness in polyethylene/silicalite nanocomposite materials

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

Calculation of the dynamic first electronic hyperpolarizability β(-ω(σ); ω(1), ω(2)) of periodic systems. Theory, validation, and application to multi-layer MoS2.

Comment on "Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method" [J. Chem. Phys. 137, 204113 (2012)].

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

Computational aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS

Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules

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

Diffraction of helium on MgO(100) surface calculated from first-principles

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

Direct inversion of the iterative subspace (DIIS) convergence accelerator for crystalline solids employing Gaussian basis sets

Dispersion corrected DFT calculations for the adsorption of N2O on MgO

Dispersion interactions in silicon allotropes.

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

Dual luminescence in solid CuI(piperazine): hypothesis of an emissive 1-D delocalized excited state

Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study

Electron correlation at the MgF2(110) surface: a comparison of incremental and local correlation methods.

Electron correlation decides the stability of cubic versus hexagonal boron nitride

Electronic Excitations in Crystalline Solids through the Maximum Overlap Method

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon

Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark

Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms

Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal

Fitting of local densities in periodic systems

Folic Acid in the Solid State: A Synergistic Computational, Spectroscopic, and Structural Approach

Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree–Fock Solution

Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function

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

Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodicab initiostudy

He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential

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

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

Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal: A computational DFT study

Local MP2 periodic study of rare-gas crystals

Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation

Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids

Local-MP2 electron correlation method for nonconducting crystals

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

On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in Diamond

On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals

On the Stability of Dititanate Nanotubes: A Density Functional Theory Study

On the exfoliation and anisotropic thermal expansion of black phosphorus

One Step Toward a New Generation of C-MOS Compatible Oxide P-N Junctions: Structure of the LSMO/ZnO Interface Elucidated by an Experimental and Theoretical Synergic Work

One-Dimensional Phosphorus Nanostructures: from Nanorings to Nanohelices.

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

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN

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

Periodic local MP2 method employing orbital specific virtuals

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

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

Periodic local-MP2 computational study of crystalline neon

Periodic quantum mechanical simulation of the He–MgO(100) interaction potential

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

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

Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation

Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts.

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

Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code

Structural Characteristics of Graphane-Type C and BN Nanostructures by Periodic Local MP2 Approach