ERBA, Alessandro

ERBA, Alessandro  

CHIMICA  

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Risultati 1 - 20 di 91 (tempo di esecuzione: 0.019 secondi).
Titolo Data di pubblicazione Autore(i) File
A fundamental connection between symmetry and spatial localization properties of basis sets 2010 C. Zicovich-Wilson; A. Erba
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 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 A. Erba; L. Maschio; S. Salustro; S. Casassa
Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle 2020 Lacivita V.; D'Arco P.; Mustapha S.; Bernardes D.F.; Dovesi R.; Erba A.; Rerat M.
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon 2013 Alessandro Erba; Matteo Ferrabone; Roberto Orlando; Roberto Dovesi
Adiabatic connection in spin-current density functional theory 2020 Desmarais J.K.; Flament J.-P.; Erba A.
Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride 2015 Erba, A.; Maul, J.; Itou, M.; Dovesi, R.; Sakurai, Y.
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface 2019 Erba A.; Maul J.; Ferrabone M.; Carbonniere P.; Rerat M.; Dovesi R.
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods 2019 Erba A.; Maul J.; Ferrabone M.; Dovesi R.; Rerat M.; Carbonniere P.
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations 2013 Anders Østergaard Madsen;Bartolomeo Civalleri;Matteo Ferrabone;Fabien Pascale;Alessandro Erba
Anisotropy of the electron momentum distribution in alpha-quartz investigated by Compton scattering and ab initio simulation 2011 C. Pisani; A. Erba; S. Casassa; M. Itou; Y. Sakurai
Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: The case of α-Al2O3 2015 Erba, Alessandro; Maul, Jefferson; Demichelis, Raffaella; Dovesi, Roberto
Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer 2013 J. Baima;A. Erba;M. Rérat;R. Orlando;R. Dovesi
Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon 2011 A. Erba; M. Itou; Y. Sakurai; R. Yamaki; M. Ito; S. Casassa; L. Maschio; A. Terentjevs; C. Pisani
Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation 2020 Carbonniere P.; Erba A.; Richter F.; Dovesi R.; Rerat M.
The characterization of the VNxHy defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation 2018 Salustro, Simone*; Gentile, Francesco Silvio; Erba, Alessandro; Carbonniére, Philippe; El-Kelany, Khaled E.; Dovesi, Roberto
Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals 2021 Cossard A.; Desmarais J.K.; Casassa S.; Gatti C.; Erba A.
CRYSCOR09 2009 C. Pisani; M. Schuetz; S. Casassa; L. Maschio; D. Usvyat; M. Halo; A. Erba; M. Lorenz
Cryscor: a program for the post-Hartree-Fock treatment of periodic systems 2012 Cesare Pisani; Martin Schuetz;Silvia Casassa; Denis Usvyat; Lorenzo Maschio; Marco Lorenz; Alessandro Erba
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 2014 R. Dovesi; R. Orlando; A. Erba; C. M. Zicovich-Wilson; B. Civalleri; S. Casassa; L. Maschio; M. Ferrabone; M. De la Pierre; Ph. D'Arco; Y. Noel; M. Causà; M. Rérat; B. Kirtman