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Lorenzo Maschio
Lorenzo Maschio
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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
15352018
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
14522014
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
2782008
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), 2013
2702013
Wiley Interdiscip
R Dovesi, A Erba, R Orlando, CM Zicovich-Wilson, B Civalleri, L Maschio, ...
Rev.: Comput. Mol. Sci 8 (4), e1360, 2018
2662018
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), 2005
2412005
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
1982017
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
1912011
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
1832007
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
1832007
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), 2014
1782014
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
1652012
University of Torino
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
Torino (Italy), 2009
1612009
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), 2012
1602012
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
1482011
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
1092007
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals
M Cutini, B Civalleri, M Corno, R Orlando, JG Brandenburg, L Maschio, ...
Journal of chemical theory and computation 12 (7), 3340-3352, 2016
962016
Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets
L Maschio, D Usvyat, M Schütz, B Civalleri
The Journal of chemical physics 132 (13), 2010
922010
Toward an accurate estimate of the exfoliation energy of black phosphorus: a periodic quantum chemical approach
G Sansone, L Maschio, D Usvyat, M Schütz, A Karttunen
The journal of physical chemistry letters 7 (1), 131-136, 2016
812016
, 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
802014
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