引用次数
引用: 7,667
H-指数: 33
I10-指数 : 69
出版物: 101
Effect of in content on thermoelectric performance of InxGa1−xN alloys: Hybrid density functional theory study based on realistic models
R. Houaria , F. Hamdache , N.L. Marana , N.L. Marana
Journal of Physics and Chemistry of Solids 154 110047
2021
A post-Hartree-Fock study of pressure-induced phase transitions in solid nitrogen: the case of the α, γ, and ε low-pressure phases.
A. Erba , L. Maschio , S. Salustro , S. Casassa
Journal of Chemical Physics 134 ( 7) 074502
21
2011
Computational aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS
C. Pisani * , G. Capecchi , S. Casassa , L. Maschio
Molecular Physics 103 ( 18) 2527 -2536
7
2005
Pressure-induced transitions in solid nitrogen: Role of dispersive interactions.
A. Erba , L. Maschio , C. Pisani , S. Casassa
Physical Review B 84 ( 1) 012101
25
2011
Ab-initio quantum-mechanical investigation of molecular crystals
B. Civalleri , L. Maschio , S. Casassa
Acta Crystallographica Section A 62 78 -78
2006
Local-MP2 electron correlation method for nonconducting crystals.
C. Pisani , M. Busso , G. Capecchi , S. Casassa
Journal of Chemical Physics 122 ( 9) 094113 -094113
162
2005
Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN
M. Halo , S. Casassa , L. Maschio , C. Pisani
Physical Chemistry Chemical Physics 13 ( 10) 4434 -4443
17
2011
Erratum: “Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice” [J. Chem. Phys. 140, 224702 (2014)]
S. Casassa , J. Baima , A. Mahmoud , B. Kirtman
Journal of Chemical Physics 141 ( 24) 249901
2014
Proton ordered cubic and hexagonal periodic models of ordinary Ice
S. Casassa , M. Calatayud , K. Doll , C. Minot
Chemical Physics Letters 409 ( 1) 110 -117
48
2005
CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals
C. Pisani , R. Dovesi , C. Roetti , M. Caus�
International Journal of Quantum Chemistry 77 ( 6) 1032 -1048
41
2000
Computational simulations of ZnO@GaN and GaN@ZnO core@shell nanotubes
N.L. Marana , S. Casassa , E. Longo , J.R. Sambrano
Journal of Solid State Chemistry 266 217 -225
6
2018
He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential
R. Martinez-Casado , G. Mallia , D. Usvyat , L. Maschio
Physical Chemistry Chemical Physics 13 ( 32) 14750 -14757
11
2011
Ab initio investigation of the affinity of novel bipyrazolate-based MOFs towards H2 and CO2
J. Baima , R. Macchieraldo , C. Pettinari , S. Casassa
CrystEngComm 17 ( 2) 448 -455
7
2015
Structural, Magnetic, and Electronic Properties of the NiO Monolayer Epitaxially Grown on the (001) Ag Surface: An ab Initio Density Functional Study
S. Casassa , A. M. Ferrari , M. Busso , C. Pisani
Journal of Physical Chemistry B 106 ( 50) 12978 -12985
43
2002
Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice
S. Casassa , J. Baima , A. Mahmoud , B. Kirtman
Journal of Chemical Physics 140 ( 22) 224702
4
2014
Quasi-periodic ab initio models in material science: the case of oxygen-deficient centers in optical fibers
C. Pisani , M. Busso , F. Lopez-Gejo , S. Casassa
Theoretical Chemistry Accounts 111 ( 2) 246 -254
3
2004
Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon
A. Erba , M. Itou , Y. >Sakurai , R. Yamaki
Physical Review B 83 ( 12) 125208
24
2011
Experimental and first-principles IR characterization of quercetin adsorbed on a silica surface
M. Halo , A. M. Ferrari , G. Berlier , I. Miletto
Theoretical Chemistry Accounts 135 ( 5) 1 -8
5
2016
Periodic quantum mechanical simulation of the He–MgO(100) interaction potential
R. Martinez-Casado , G. Mallia , D. Usvyat , L. Maschio
Journal of Chemical Physics 134 ( 1) 014706 -014706
34
2011
Polar and non polar domain borders in MgO ultrathin films on Ag(001)
A.M. Ferrari , S. Casassa , C. Pisani , S. Altieri
Surface Science 588 ( 1) 160 -166
34
2005
Lorenzo Maschio Alessandro Erba Bartolomeo Civalleri C* M* Zicovich* Martin Schütz Denis Usvyat Yves Noël Jacopo Baima Nicholas Harrison Simone Salustro Anna Maria Ferrari Klaus Doll Piero Ugliengo Matteo Ferrabone Marco De La Pierre Carlo Gatti Giuseppe Mallia Ruth Martinez Casado Furio Cora Claudio Pettinari