Sfoglia per Autore
Adiabatic connection in spin-current density functional theory
2020-01-01 Desmarais J.K.; Flament J.-P.; Erba A.
Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle
2020-01-01 Lacivita V.; D'Arco P.; Mustapha S.; Bernardes D.F.; Dovesi R.; Erba A.; Rerat M.
Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method
2019-01-01 Linnera J.; Erba A.; Karttunen A.J.
Pressure-driven mechanical anisotropy and destabilization in zeolitic imidazolate frameworks
2019-01-01 Maul J.; Ryder M.R.; Ruggiero M.T.; Erba A.
Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework
2019-01-01 Ryder M.R.; Maul J.; Civalleri B.; Erba A.
Thermo-elasticity of materials from quasi-harmonic calculations
2019-01-01 Destefanis M.; Ravoux C.; Cossard A.; Erba A.
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
2019-01-01 Erba A.; Maul J.; Ferrabone M.; Dovesi R.; Rerat M.; Carbonniere P.
Elucidating the structure and dynamics of CO ad-layers on MgO surfaces
2019-01-01 Maul J.; Spoto G.; Mino L.; Erba A.
Fundamental Role of Fock Exchange in Relativistic Density Functional Theory
2019-01-01 Desmarais J.K.; Flament J.-P.; Erba A.
Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories
2019-01-01 Desmarais J.K.; Flament J.-P.; Erba A.
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface
2019-01-01 Erba A.; Maul J.; Ferrabone M.; Carbonniere P.; Rerat M.; Dovesi R.
Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory
2019-01-01 Desmarais J.K.; Flament J.-P.; Erba A.
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
Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln2 O3 sesquioxides (Ln=La, Ce, Pr, Nd)
2018-01-01 El-Kelany, Kh. E.; Ravoux, C.; Desmarais, J.K.; Cortona, P.; Pan, Y.; Tse, J.S.; Erba, A.
Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals
2018-01-01 Desmarais, J.K.; Erba, A.*; Dovesi, R.
Probing the Mechanochemistry of Metal-Organic Frameworks with Low-Frequency Vibrational Spectroscopy
2018-01-01 Zhang, Wei; Maul, Jefferson; Vulpe, Diana; Moghadam, Peyman Z.; Fairen-Jimenez, David; Mittleman, Daniel M.; Zeitler, J. Axel; Erba, Alessandro*; Ruggiero, Michael T.
Quantum-mechanical condensed matter simulations with CRYSTAL
2018-01-01 Dovesi, Roberto; Erba, Alessandro*; Orlando, Roberto; Zicovich-Wilson, Claudio M.; Civalleri, Bartolomeo; Maschio, Lorenzo; Rérat, Michel; Casassa, Silvia; Baima, Jacopo; Salustro, Simone; Kirtman, Bernard
The characterization of the VNxHy defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation
2018-01-01 Salustro, Simone*; Gentile, Francesco Silvio; Erba, Alessandro; Carbonniére, Philippe; El-Kelany, Khaled E.; Dovesi, Roberto
Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties
2018-01-01 Salustro, Simone*; Pascale, Fabien; Mackrodt, William C.; Ravoux, Corentin; Erba, Alessandro; Dovesi, Roberto
Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate salts
2017-01-01 Ruggiero, Michael T.; Sibik, Juraj; Erba, Alessandro; Zeitler, J. Axel; Korter, TIMOTHY MICHAEL
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