Lorenzo Maschio
Lorenzo Maschio
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Anno
CRYSTAL14: A program for the ab initio investigation of crystalline solids
R Dovesi, R Orlando, A Erba, CM Zicovich‐Wilson, B Civalleri, S Casassa, ...
International Journal of Quantum Chemistry 114 (19), 1287-1317, 2014
11612014
CRYSTAL17
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
Gruppo di Chimica Teorica, Dipartimento di Chimica, 2017
6682017
Quantum‐mechanical condensed matter simulations with CRYSTAL
R Dovesi, A Erba, R Orlando, CM Zicovich‐Wilson, B Civalleri, L Maschio, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (4), e1360, 2018
3242018
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
C Pisani, L Maschio, S Casassa, M Halo, M Schütz, D Usvyat
Journal of computational chemistry 29 (13), 2113-2124, 2008
2332008
Local-MP2 electron correlation method for nonconducting crystals
C Pisani, M Busso, G Capecchi, S Casassa, R Dovesi, L Maschio, ...
The Journal of chemical physics 122 (9), 094113, 2005
2132005
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory
L Maschio, B Kirtman, M Rérat, R Orlando, R Dovesi
The Journal of chemical physics 139 (16), 164101, 2013
1692013
Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller–Plesset 2, dispersion-corrected density functional, and classical …
L Maschio, B Civalleri, P Ugliengo, A Gavezzotti
The Journal of Physical Chemistry A 115 (41), 11179-11186, 2011
1602011
Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms
L Maschio, D Usvyat, FR Manby, S Casassa, C Pisani, M Schütz
Physical Review B 76 (7), 075101, 2007
1572007
Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms
L Maschio, D Usvyat, FR Manby, S Casassa, C Pisani, M Schütz
Physical Review B 76 (7), 075101, 2007
1572007
C ryscor: a program for the post-Hartree–Fock treatment of periodic systems
C Pisani, M Schütz, S Casassa, D Usvyat, L Maschio, M Lorenz, A Erba
Physical Chemistry Chemical Physics 14 (21), 7615-7628, 2012
1372012
Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method
L Maschio, B Kirtman, R Orlando, M Rèrat
The Journal of chemical physics 137 (20), 204113, 2012
1122012
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of …
M De La Pierre, R Orlando, L Maschio, K Doll, P Ugliengo, R Dovesi
Journal of computational chemistry 32 (9), 1775-1784, 2011
1032011
Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal
D Usvyat, L Maschio, FR Manby, S Casassa, M Schütz, C Pisani
Physical Review B 76 (7), 075102, 2007
932007
Wiley Interdiscip
R Dovesi, A Erba, R Orlando, CM Zicovich-Wilson, B Civalleri, L Maschio, ...
Rev.: Comput. Mol. Sci 8, e1360, 2018
842018
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study
M De La Pierre, C Carteret, L Maschio, E André, R Orlando, R Dovesi
The Journal of Chemical Physics 140 (16), 164509, 2014
842014
Effect of benzoic acid as a modulator in the structure of UiO-66: an experimental and computational study
C Atzori, GC Shearer, L Maschio, B Civalleri, F Bonino, C Lamberti, ...
The Journal of Physical Chemistry C 121 (17), 9312-9324, 2017
752017
Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid and using extended basis sets
L Maschio, D Usvyat, M Schütz, B Civalleri
The Journal of chemical physics 132 (13), 134706, 2010
742010
, M. Rérat and B. Kirtman
R Dovesi, R Orlando, A Erba, CM Zicovich-Wilson, B Civalleri, S Casassa, ...
Int. J. Quantum Chem 114, 1287-1317, 2014
642014
Fitting of local densities in periodic systems
L Maschio, D Usvyat
Physical Review B 78 (7), 073102, 2008
642008
Local MP2 with density fitting for periodic systems: A parallel implementation
L Maschio
Journal of chemical theory and computation 7 (9), 2818-2830, 2011
622011
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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