Silvia Casassa - Dissemin

All papers authored by Silvia Casassa

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2018 Jefferson Maul

, Iêda Maria Garcia dos Santos

, Julio Ricardo Sambrano, Silvia Casassa

, Alessandro Erba

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

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2016 Naiara L. Marana, Silvia Casassa

, Elson Longo, Julio Ricardo Sambrano

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

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2015 Silvia Casassa

, Alessandro Erba, Jacopo Baima, Roberto Orlando

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

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J. Baima, R. Macchieraldo, C. Pettinari

, S. Casassa

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

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2014 S. Casassa

, J. Baima, A. Mahmoud, B. Kirtman

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

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S. Casassa

, J. Baima, A. Mahmoud, B. Kirtman

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

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Ruth Martinez-Casado, Denis Usvyat, Lorenzo Maschio, Giuseppe Mallia, Silvia Casassa

, John Ellis, Martin Schütz, Nicholas M. Harrison

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

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

Elisa Albanese, Bartolomeo Civalleri

, Silvia Casassa

, Marcello Baricco

Investigation on the decomposition enthalpy of novel mixed Mg(1-x)Znx(BH4)2 borohydrides by means of periodic DFT calculations

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Ruth Martinez-Casado, Denis Usvyat, Giuseppe Mallia, Lorenzo Maschio, Silvia Casassa

, John Ellis, Martin Schütz, Nicholas M. Harrison

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

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2012 Silvia Casassa

, Raffaella Demichelis

Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation

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Cesare Pisani, Martin Schuetz, Martin Schütz, Silvia Casassa

, Denis Usvyat, Lorenzo Maschio, Marco Lorenz, Alessandro Erba

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

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2011 Cesare Pisani, Alessandro Erba, Silvia Casassa

, Masayoshi Itou, Yoshiharu Sakurai

Anisotropy of the electron momentum distribution inα-quartz investigated by Compton scattering andab initiosimulations

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A. Erba, L. Maschio, S. Salustro, S. Casassa

A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases

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R. Martinez-Casado, G. Mallia, D. Usvyat, L. Maschio, S. Casassa

, M. Schuetz, Martin Schütz, Nm M. Harrison

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

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Alessandro Erba, L. Maschio, C. Pisani, S. Casassa

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

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Alessandro Erba, M. Itou, Y. >Sakurai, Y. Sakurai, R. Yamaki, M. Ito, S. Casassa

, L. Maschio, A. Terentjevs, C. Pisani

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

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R. Martinez-Casado, G. Mallia, D. Usvyat, L. Maschio, S. Casassa

, M. Schütz, Nm M. Harrison

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

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Migen Halo, Cesare Pisani, Lorenzo Maschio, Silvia Casassa

, Martin Schütz, Denis Usvyat

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

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M. Halo, S. Casassa

, L. Maschio, C. Pisani, R. Dovesi, D. Ehinon, I. Baraille, M. Rérat

, D. Usvyat

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

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2010 Alessandro Erba, Cesare Pisani, Silvia Casassa

, Lorenzo Maschio, Martin Schütz, Denis Usvyat

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

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All papers authored by Silvia Casassa