CASASSA, Silvia Maria
CASASSA, Silvia Maria
CHIMICA
A local MP2 periodic study of crystalline Argon
2008-01-01 S. Casassa; M. Halo; L. Maschio
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
2009-01-01 C. Pisani; L. Maschio; S. Casassa; M. Halo; A. Erba
A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases
2011-01-01 A. Erba; L. Maschio; S. Salustro; S. Casassa
A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite
2018-01-01 Maul, Jefferson; Dos Santos, Iêda Maria Garcia; Sambrano, Julio Ricardo; Casassa, Silvia; Erba, Alessandro
Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice
2014-01-01 S. Casassa; J. Baima; A. Mahmoud; B. Kirtman
Ab initio investigation of the affinity of novel bipyrazolate-based MOFs towards H2and CO2
2014-01-01 J. Baima;R. Macchieraldo;C. Pettinari;S. Casassa
Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes
2021-01-01 Marana, Naiara Leticia; Noel, Yves; Sambrano, Julio Ricardo; Ribaldone, Chiara; Casassa, Silvia
Ab initio simulation of oxygen vacancy bistability in pure and Ge-doped alpha-quartz.
2002-01-01 M. Busso; S. Casassa; C. Pisani; V. Sulimov
Ab initio study of HCl and HF interaction with crystalline ice. I. Physical adsorption.
1998-01-01 BUSSOLIN G; CASASSA S; PISANI C; P. UGLIENGO
Ab-iniito study of HCl and HF interaction with crystalline Ice
1998-01-01 G. Bussolin; S. Casassa; C. Pisani; P. Ugliengo
Ab-initio study of periodic Ice surfaces containing HCl.
2000-01-01 S. Casassa
Accelerated linear algebra for large scale DFT calculations of materials on CPU/GPU architectures with CRYSTAL
2025-01-01 Ambrogio, Giacomo; Donà, Lorenzo; Desmarais, Jacques K.; Ribaldone, Chiara; Casassa, Silvia; Spiga, Filippo; Civalleri, Bartolomeo; Erba, Alessandro
Adsorption of NH3with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study
2017-01-01 Marana, Naiara L.; Casassa, Silvia M.; Sambrano, Julio R.
AlGaN double-walled nanotubes as ammonia gas sensor
2020-01-01 Marana, Naiara L.; Pinhal, Giovanne B.; Casassa, Silvia; Sambrano, Julio R.
Anisotropy of the electron momentum distribution in alpha-quartz investigated by Compton scattering and ab initio simulation
2011-01-01 C. Pisani; A. Erba; S. Casassa; M. Itou; Y. Sakurai
Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)
2014-01-01 R. Martinez-Casado; D. Usvyat; L. Maschio; G. Mallia; S. Casassa; J. Ellis; M. Schütz; N. M. Harrison
Atomic-hydrogen interaction with metallic lithium: An ab-initio embedded-cluster study
1994-01-01 S. Casassa; C. Pisani
Beyond a Hartree-Fock description of crystalline solids: the case of lithium hydride
2007-01-01 CASASSA S; HALO M; MASCHIO L; ROETTI C; PISANI C
Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon
2011-01-01 A. Erba; M. Itou; Y. Sakurai; R. Yamaki; M. Ito; S. Casassa; L. Maschio; A. Terentjevs; C. Pisani
Born–Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles
2024-01-01 Ribaldone, Chiara; Casassa, Silvia