MASCHIO, LORENZO

MASCHIO, LORENZO  

CHIMICA  

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Risultati 1 - 20 di 116 (tempo di esecuzione: 0.043 secondi).
Titolo Data di pubblicazione Autore(i) File
A local MP2 periodic study of crystalline Argon 2008 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 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
The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum 2017 Salustro, Simone; Sansone, Giuseppe; Zicovich-Wilson, Claudio M; Noël, Yves; Maschio, Lorenzo; Dovesi, Roberto
Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method 2012 Lorenzo Maschio; Bernard Kirtman; Roberto Orlando; Michel Rèrat
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory 2013 Lorenzo Maschio;Bernard Kirtman;Michel Rérat;Roberto Orlando;Roberto Dovesi
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments 2013 Lorenzo Maschio;Bernard Kirtman;Michel Rérat;Roberto Orlando;Roberto Dovesi
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect 2018 Rã©rat, Michel; Karamanis, Panaghiotis; Civalleri, Bartolomeo; Maschio, Lorenzo; Lacivita, Valentina; Kirtman, Bernard
Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals 2017 Sansone, Giuseppe; Ferretti, Andrea; Maschio, Lorenzo
Ab Initio Simulation of ZnO/LaMnO3Heterojunctions: Insights into Their Structural and Electronic Properties 2017 Mahmoud, Agnes; Maschio, Lorenzo; Sgroi, Mauro Francesco; Pullini, Daniele; Ferrari, Anna Maria
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method 2010 L. Maschio; D. Usvyat; B. Civalleri
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 R. Martinez-Casado; D. Usvyat; L. Maschio; G. Mallia; S. Casassa; J. Ellis; M. Schütz; N. M. Harrison
Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH 2011 Denis Usvyat; Bartolomeo Civalleri; Lorenzo Maschio; Roberto Dovesi; Cesare Pisani; Martin Schütz
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals 2016 Cutini, Michele; Civalleri, Bartolomeo; Corno, Marta; Orlando, Roberto; Brandenburg, Jan Gerit; Maschio, Lorenzo; Ugliengo, Piero
Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene 2014 Marco Lorenz;Bartolomeo Civalleri;Lorenzo Maschio;Mauro Sgroi;Daniele Pullini
Beyond a Hartree-Fock description of crystalline solids: the case of lithium hydride 2007 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 A. Erba; M. Itou; Y. Sakurai; R. Yamaki; M. Ito; S. Casassa; L. Maschio; A. Terentjevs; C. Pisani
Binding is responsible for exceptional hardness in polyethylene/silicalite nanocomposite materials 2014 Lorenzo Maschio
BiVO3: A Bi-based material with promising uv-visible light absorption properties 2017 Praveen, C. S.; Maschio, Lorenzo; Rã©rat, Michel; Timon, V.; Valant, M.
Calculation of the dynamic first electronic hyperpolarizability β (- ω σ; ω 1, ω 2) of periodic systems. Theory, validation, and application to multi-layer MoS2 2015 Maschio, Lorenzo; Rérat, Michel; Kirtman, Bernard; Dovesi, Roberto