LACIVITA, VALENTINA

LACIVITA, VALENTINA  

CHIMICA  

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Risultati 1 - 11 di 11 (tempo di esecuzione: 0.024 secondi).
Titolo Data di pubblicazione Autore(i) File
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.
Anomalous birefringence in andradite–grossular solid solutions: a quantum-mechanical approach 2013 Valentina Lacivita; Philippe D’Arco; Roberto Orlando; Roberto Dovesi; Alessio Meyer
Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymer 2012 V. Lacivita; M. Rèrat; R. Orlando; M. Ferrero; R. Dovesi
Calculation of the dielectric constant ϵ and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree–Fock and coupled perturbed Kohn–Sham schemes as implemented in the CRYSTAL code 2009 V. Lacivita; M. Rérat; B. Kirtman; M. Ferrero; R. Orlando; R. Dovesi
Calculation of the first static hyperpolarizability tensor of 3D periodic compounds with a local basis set. A comparison of LDA, PBE, PBE0, B3LYP and HF results 2010 R. Orlando; V Lacivita; R. Bast; K. Ruud
CO Adsorption on Anatase Nanocrystals: A Combined Experimental and Periodic DFT Study 2011 Lorenzo Mino; Anna Maria Ferrari; Valentina Lacivita; Giuseppe Spoto; Silvia Bordiga; Adriano Zecchina
Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems 2011 Bernard Kirtman; Valentina Lacivita; Roberto Dovesi; Heribert Reis
Hydrogrossular, Ca3Al2(SiO4)3-x(H4O4)x: An ab initio investigation of its structural and energetic properties 2015 Lacivita, Valentina; Mahmoud, Agnes; Erba, Alessandro; D'Arco, Philippe; Mustapha, Sami
Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method 2012 V. Lacivita; M. Rérat; B. Kirtman; R. Orlando; M. Ferrabone; R. Dovesi
Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method 2012 M. Ferrabone; B. Kirtman; V. Lacivita; M. Rérat; R. Orlando; R. Dovesi
Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties 2013 V. Lacivita; A. Erba; Y. Noël; R. Orlando; Ph. D’Arco; R. Dovesi