S. Casassa

发表

CRYSTAL14: A program for the ab initio investigation of crystalline solids

R. Orlando, R. Dovesi, B. Civalleri, 2014 .

Ab initio study of HCl and HF interaction with crystalline ice. I. Physical adsorption

P. Ugliengo, C. Pisani, S. Casassa, 1998 .

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

I. Baraille, R. Dovesi, C. Pisani, 2011, Physical chemistry chemical physics : PCCP.

Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals

A. Erba, S. Casassa, C. Gatti, 2021, The journal of physical chemistry letters.

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

A. Erba, S. Casassa, J. Maul, 2018, Physical chemistry chemical physics : PCCP.

Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes

S. Casassa, J. Sambrano, N. L. Marana, 2022, Materials Science and Engineering: B.

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. Erba, S. Casassa, L. Maschio, 2011, The Journal of chemical physics.

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

R. Dovesi, C. Pisani, A. Erba, 2009, The Journal of chemical physics.

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

S. Casassa, J. Sambrano, N. L. Marana, 2017 .

The effect of long-range order on intermolecular interactions in organic semiconductors: zinc octaethyl porphyrin molecular thin film model systems.

F. d’Acapito, D. Naumenko, S. Nappini, 2019, Physical chemistry chemical physics : PCCP.

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

C. Pisani, A. Erba, S. Casassa, 2011 .

Ion Conductivity in a Magnesium Borohydride Ammonia Borane Solid-State Electrolyte

S. Orimo, S. Casassa, L. Maschio, 2022, The Journal of Physical Chemistry C.

Quantum mechanical ab-initio characterization of a simple periodic model of the silica surface

P. Ugliengo, C. Pisani, E. Garrone, 1999 .

A local MP2 periodic study of crystalline argon

S. Casassa, L. Maschio, M. Halo, 2008 .

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

C. Pisani, S. Casassa, A. Ferrari, 2002 .

Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals

M. Sgroi, S. Casassa, L. Maschio, 2022, Nanomaterials.

IR spectral fingerprint of carbon monoxide in interstellar water–ice models

C. Ceccarelli, P. Ugliengo, A. Rimola, 2018, Monthly Notices of the Royal Astronomical Society.

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

S. Casassa, G. Berlier, I. Miletto, 2016, Theoretical Chemistry Accounts.

Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials

S. Casassa, J. Sambrano, N. L. Marana, 2022, Nanomaterials.

Periodic local-MP2 computational study of crystalline neon.

C. Pisani, S. Casassa, L. Maschio, 2009, Physical chemistry chemical physics : PCCP.

Adsorption of NH3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study

S. Casassa, J. Sambrano, N. L. Marana, 2017 .

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Jacques K. Desmarais, J. Flament, B. Civalleri, 2022, Journal of chemical theory and computation.

DFT and local-MP2 periodic study of the structure and stability of two proton-ordered polymorphs of ice.

C. Pisani, A. Erba, S. Casassa, 2009, The journal of physical chemistry. B.

Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation

S. Casassa, R. Demichelis, 2012 .

Investigation on the interconversion from DMF-solvated to unsolvated copper(ii) pyrazolate coordination polymers

C. Pettinari, Alessia Tombesi, S. Galli, 2020, CrysteEngComm.

Calibration of ⁵⁷Fe Mössbauer constants by first principles.

Anna Maria Ferrari, Silvia Casassa, S. Casassa, 2016, Physical chemistry chemical physics : PCCP.

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

B. Civalleri, S. Casassa, M. Baricco, 2014 .

CRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems.

Cesare Pisani, Lorenzo Maschio, Silvia Casassa, 2012, Physical chemistry chemical physics : PCCP.

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

C. Pisani, F. Corà, S. Casassa, 1994 .

Quantum‐mechanical condensed matter simulations with CRYSTAL

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2018 .

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

Frederick R. Manby, Cesare Pisani, Lorenzo Maschio, 2007 .

Proton-ordered ice structures at zero pressure. A quantum-mechanical investigation

P. Ugliengo, C. Pisani, S. Casassa, 1996 .

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

Cesare Pisani, Lorenzo Maschio, Silvia Casassa, 2008, J. Comput. Chem..

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

Frederick R. Manby, Cesare Pisani, Lorenzo Maschio, 2007 .

Oxide/metal interface distance and epitaxial strain in the NiO/Ag(001) system.

P. Luches, S. Valeri, C. Lamberti, 2003, Physical review letters.

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

Cesare Pisani, Silvia Casassa, Claudio M. Zicovich-Wilson, 2006 .

Proton ordered cubic and hexagonal periodic models of ordinary Ice

Cesare Pisani, Silvia Casassa, M. Calatayud, 2005 .

Local-MP2 electron correlation method for nonconducting crystals.

R Dovesi, M. Schütz, R. Dovesi, 2005, The Journal of chemical physics.

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

C. Pisani, A. Erba, S. Casassa, 2009 .

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

Cesare Pisani, Lorenzo Maschio, Silvia Casassa, 2007 .

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

M. Corno, P. Ugliengo, S. Casassa, 2017, Structural Chemistry.

Can hydrogen atoms saturate the four dangling bonds of the carbon atoms around the vacancy in diamond? A Quantum Mechanical investigation

R. Dovesi, S. Casassa, A. Ferrari, 2022 .

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

C. Pisani, M. Itou, Y. Sakurai, 2011 .

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

M. Schütz, C. Pisani, A. Erba, 2010 .

Effect of in content on thermoelectric performance of In Ga1−N alloys: Hybrid density functional theory study based on realistic models

S. Casassa, S. Bahlouli, N. L. Marana, 2021, Journal of Physics and Chemistry of Solids.

CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals

R. Orlando, R. Dovesi, C. Pisani, 2000 .

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

M. Schütz, N. Harrison, S. Casassa, 2011, Physical chemistry chemical physics : PCCP.

Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys

S. Casassa, L. Maschio, A. Karttunen, 2020, The Journal of Physical Chemistry C.

AlGaN double-walled nanotubes as ammonia gas sensor

S. Casassa, J. Sambrano, Giovanne B. Pinhal, 2020, Journal of Solid State Chemistry.

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

M. Schütz, N. Harrison, S. Casassa, 2014, Physical chemistry chemical physics : PCCP.

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

C. Pisani, S. Casassa, A. Ferrari, 2005 .

Proton-ordered models of ordinary ice for quantum-mechanical studies

P. Ugliengo, C. Pisani, S. Casassa, 1997 .

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

S. Casassa, B. Kirtman, A. Mahmoud, 2014, The Journal of chemical physics.

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

C. Pisani, S. Casassa, 2002 .

Ab initio study of periodic ice surfaces containing HCl

S. Casassa, 2000 .

Energy Estimates for Local Chemical Processes in Condensed Matter

C. Pisani, S. Casassa, 1997 .

Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride

A. Erba, S. Casassa, C. Gatti, 2021, Molecules.

Embedded cluster ab initio study of the neutral oxygen vacancy in quartz and cristobalite

Cesare Pisani, Silvia Casassa, Vladimir B. Sulimov, 2000 .

Combined DFT-D3 Computational and Experimental Studies on g-C3N4: New Insight into Structure, Optical, and Vibrational Properties

D. Scarano, S. Casassa, Paolo Negro, 2023, Materials.

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

Roberto Orlando, Silvia Casassa, Alessandro Erba, 2015, J. Comput. Chem..

Roadmap on thermoelectricity

D. M. Trucchi, C. Artini, N. Neophytou, 2023, Nanotechnology.

Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi1+x Sn (0 ≤ x ≤ 0.12) half Heusler compounds

C. Fanciulli, S. Casassa, L. Maschio, 2023, Nanotechnology.

Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes

S. Casassa, J. Sambrano, N. L. Marana, 2021, The journal of physical chemistry. A.

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

E. Longo, S. Casassa, J. Sambrano, 2018, Journal of Solid State Chemistry.

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

José A. Fernandes, F. J. Maldonado-Hódar, E. Bailón-García, 2017 .

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

C. Zicovich-Wilson, S. Casassa, A. Navarrete-López, 2016, Theoretical Chemistry Accounts.

Ab initio investigation of the affinity of novel bipyrazolate-based MOFs towards H2 and CO2

C. Pettinari, S. Casassa, J. Baima, 2015 .

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

C. Pisani, M. Itou, Y. Sakurai, 2011 .

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

E. Longo, S. Casassa, J. Sambrano, 2016 .

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

Cesare Pisani, Lorenzo Maschio, Silvia Casassa, 2006 .

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

M. Schütz, N. Harrison, S. Casassa, 2011, The Journal of chemical physics.

Local MP2 periodic study of rare-gas crystals

C. Pisani, S. Casassa, L. Maschio, 2009 .

Electron correlation decides the stability of cubic versus hexagonal boron nitride.

M. Schütz, C. Pisani, S. Casassa, 2011 .

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

S. Casassa, L. Maschio, G. Capecchi, 2005 .