List of works - Silvia Casassa

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

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

scientific article published in 2018

Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice.

scientific article published in June 2014

Ab initio investigation of the affinity of novel bipyrazolate-based MOFs towards H2and CO2

scientific article published in 2015

Ab initio simulation of the oxygen vacancy bistability in pure and Ge-doped α-quartz

scientific article published on 19 December 2001

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

scientific article published on 8 December 2011

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

Atomic-hydrogen interaction with metallic lithium: Anab initioembedded-cluster study

scientific article published on 15 March 1995

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

CH3-Tagged Bis(pyrazolato)-Based Coordination Polymers and Metal–Organic Frameworks: An Experimental and Theoretical Insight

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Calibration of 57Fe Mössbauer constants by first principles

scientific article published in 2016

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

Computational simulations of ZnO@GaN and GaN@ZnO core@shell nanotubes

scientific article published in October 2018

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

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

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

scientific article published on 31 July 2015

Electronic structure and morphology of MgO submonolayers at the Ag(001) surface: An ab initio model study

scientific article published on 7 April 2005

Embedded clusterab initiostudy of the neutral oxygen vacancy in quartz and cristobalite

scientific article published on 30 August 2000

Erratum: “Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice” [J. Chem. Phys. 140, 224702 (2014)]

scientific article published on 28 December 2014

Experimental and first-principles IR characterization of quercetin adsorbed on a silica surface

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

Hartree-Fock perturbed-cluster treatment of local defects in crystals II. The energy dependent coupling matrices

scientific article published in September 1994

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

scientific article published on 12 July 2011

Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

scientific article published on 13 July 2016

How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis

scientific article published on 3 January 2017

Interaction of HOCl with a chlorinated ice surface to produce molecular chlorine: An ab-initio study

scientific article published on 8 June 2002

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

Local MP2 periodic study of rare-gas crystals

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

article

Oxide/Metal Interface Distance and Epitaxial Strain in theNiO/Ag(001)System

scientific article published on 23 July 2003

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 for the study of electronic correlation in crystals: Theory and preliminary applications

scientific article published in October 2008

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

Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations

scientific article published in March 2017

Polar and non-polar domain borders in MgO ultrathin films on Ag(001)

scientific article published in August 2005

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

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

Proton ordered cubic and hexagonal periodic models of ordinary ice

scientific article published in June 2005

Quantum-mechanical condensed matter simulations with CRYSTAL

scientific article published on 4 March 2018

Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation

scientific article published on 7 June 2012

Structural, Electronic, Vibrational, and Topological Analysis of Single-Walled Zinc Oxide Nanotubes

scientific article published on 18 March 2016

Structural, Magnetic, and Electronic Properties of the NiO Monolayer Epitaxially Grown on the (001) Ag Surface: An ab Initio Density Functional Study

scientific article published in December 2002

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

scientific article published on 22 February 2006

List of works by Silvia Casassa

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

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

Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice.

Ab initio investigation of the affinity of novel bipyrazolate-based MOFs towards H2and CO2

Ab initio simulation of the oxygen vacancy bistability in pure and Ge-doped α-quartz

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

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

Atomic-hydrogen interaction with metallic lithium: Anab initioembedded-cluster study

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

CH3-Tagged Bis(pyrazolato)-Based Coordination Polymers and Metal–Organic Frameworks: An Experimental and Theoretical Insight

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Calibration of 57Fe Mössbauer constants by first principles

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

Computational simulations of ZnO@GaN and GaN@ZnO core@shell nanotubes

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

Electron correlation decides the stability of cubic versus hexagonal boron nitride

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

Electronic structure and morphology of MgO submonolayers at the Ag(001) surface: An ab initio model study

Embedded clusterab initiostudy of the neutral oxygen vacancy in quartz and cristobalite

Erratum: “Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice” [J. Chem. Phys. 140, 224702 (2014)]

Experimental and first-principles IR characterization of quercetin adsorbed on a silica surface

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

Hartree-Fock perturbed-cluster treatment of local defects in crystals II. The energy dependent coupling matrices

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

Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis

Interaction of HOCl with a chlorinated ice surface to produce molecular chlorine: An ab-initio study

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

Local MP2 periodic study of rare-gas crystals

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

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

Oxide/Metal Interface Distance and Epitaxial Strain in theNiO/Ag(001)System

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 for the study of electronic correlation in crystals: Theory and preliminary applications

Periodic local-MP2 computational study of crystalline neon

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

Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations

Polar and non-polar domain borders in MgO ultrathin films on Ag(001)

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

Proton ordered cubic and hexagonal periodic models of ordinary ice

Quantum-mechanical condensed matter simulations with CRYSTAL

Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation

Structural, Electronic, Vibrational, and Topological Analysis of Single-Walled Zinc Oxide Nanotubes

Structural, Magnetic, and Electronic Properties of the NiO Monolayer Epitaxially Grown on the (001) Ag Surface: An ab Initio Density Functional Study

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods