Simone Taioli
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Tunable band gap in hydrogenated quasi-free-standing graphene
D Haberer, DV Vyalikh, S Taioli, B Dora, M Farjam, J Fink, D Marchenko, ...
Nano letters 10 (9), 3360-3366, 2010
3262010
Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation
A Battisti, S Taioli, G Garberoglio
Microporous and Mesoporous Materials 143 (1), 46-53, 2011
1362011
Melting curve of tantalum from first principles
S Taioli, C Cazorla, MJ Gillan, D Alfè
Physical Review B 75 (21), 214103, 2007
1072007
Ab initio melting curve of molybdenum by the phase coexistence method
C Cazorla, MJ Gillan, S Taioli, D Alfè
The Journal of chemical physics 126 (19), 194502, 2007
952007
Direct observation of a dispersionless impurity band in hydrogenated graphene
D Haberer, L Petaccia, M Farjam, S Taioli, SA Jafari, A Nefedov, W Zhang, ...
Physical Review B 83 (16), 165433, 2011
662011
UV-light induced vibrational coherences, the key to understand Kasha rule violation in trans-azobenzene
A Nenov, R Borrego-Varillas, A Oriana, L Ganzer, F Segatta, I Conti, ...
The journal of physical chemistry letters 9, 1534-1541, 2018
512018
Electron spectroscopies and inelastic processes in nanoclusters and solids: Theory and experiment
S Taioli, S Simonucci, L Calliari, M Dapor
Physics reports 493 (5), 237-319, 2010
452010
A quantum chemical interpretation of two-dimensional electronic spectroscopy of Light-Harvesting complexes
F Segatta, L Cupellini, S Jurinovich, S Mukamel, M Dapor, S Taioli, ...
Journal of the American Chemical Society 139 (22), 7558, 2017
432017
Infrared spectroscopy of copper-resveratrol complexes: A joint experimental and theoretical study
B Chiavarino, ME Crestoni, S Fornarini, S Taioli, I Mancini, P Tosi
The Journal of Chemical Physics 137 (2), 024307, 2012
412012
On the angular dependence of L x-ray production cross sections following photoionization at an energy of 59.54 keV
A Tartari, C Baraldi, E Casnati, A Da Re, JE Fernandez, S Taioli
Journal of Physics B: Atomic, Molecular and Optical Physics 36 (5), 843, 2003
372003
Communication: electronic band gaps of semiconducting zig-zag carbon nanotubes from many-body perturbation theory calculations
P Umari, O Petrenko, S Taioli, MM De Souza
The Journal of chemical physics 136 (18), 181101, 2012
362012
Designing graphene based nanofoams with nonlinear auxetic and anisotropic mechanical properties under tension or compression
A Pedrielli, S Taioli, G Garberoglio, NM Pugno
Carbon 111, 796-806, 2017
342017
Epitaxy of nanocrystalline silicon carbide on Si (111) at room temperature
R Verucchi, L Aversa, MV Nardi, S Taioli, S a Beccara, D Alfè, L Nasi, ...
Journal of the American Chemical Society 134 (42), 17400-17403, 2012
342012
Modeling flexibility in metal–organic frameworks: comparison between density-functional tight-binding and universal force field approaches for bonded interactions
G Garberoglio, S Taioli
Microporous and mesoporous materials 163, 215-220, 2012
332012
Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations
S Taioli
Journal of molecular modeling 20 (7), 2260, 2014
322014
Production and processing of graphene and related materials
C Backes, AM Abdelkader, C Alonso, A Andrieux-Ledier, R Arenal, ...
2D Materials 7 (2), 022001, 2020
302020
Spider silk reinforced by graphene or carbon nanotubes
E Lepore, F Bosia, F Bonaccorso, M Bruna, S Taioli, G Garberoglio, ...
2D Materials 4 (3), 031013, 2017
302017
Gas Adsorption and Separation in Realistic and Idealized Frameworks of Organic Pillared Graphene: A Comparative Study
G Garberoglio, N Pugno, Taioli, Simone
The Journal of Physical Chemistry C 119, 1980-1987, 2014
282014
Mixed ab initio quantum mechanical and Monte Carlo calculations of secondary emission from SiO 2 nanoclusters
S Taioli, S Simonucci, L Calliari, M Filippi, M Dapor
Physical Review B 79 (8), 085432, 2009
282009
Electronic properties of extended graphene nanomaterials from GW calculations
S Taioli, P Umari, MM De Souza
physica status solidi (b) 246 (11‐12), 2572-2576, 2009
252009
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