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C. A. Bortolotti, A. Amadei, M. Aschi, M. Borsari,
S. Corni, M. Sola, I. Daidone.
The reversible opening of water channels in cytochrome c modulates the
heme iron reduction potential.
J. Am. Chem. Soc. 134, 13670 (2012).
S. Pipolo, E. Benassi, G. Brancolini, M. Valáek,
M. Mayor, S. Corni.
First-principle-based MD description of azobenzene molecular rods.
Theo. Chem. Acc. 131, 1274 (2012).
M. Rosa, S. Corni, R. Di Felice.
A density functional theory study of cytosine on Au(111).
J. Phys. Chem. C 116, 21366 (2012).
G. Brancolini, D. B. Kokh, L. Calzolai, R. C. Wade,
S. Corni.
Docking of ubiquitin to gold nanoparticles.
ACS Nano 6, 9863 (2012).
E. V. Canesi, M. Binda, A. Abate, S. Guarnera, L.
Moretti, V. D'Innocenzo, R.S.S. Kumar, C. Bertarelli, A. Abrusci, H. Snaith,
A. Calloni, A. Brambilla, F. Ciccacci, S. Aghion, F. Moia, R. Ferragut,
C. Melis, G. Malloci, A. Mattoni, G. Lanzani, and A. Petrozza.
Effect of Selective Interactions at the Interface of Polymer-Oxide Hybrid
Solar Cells.
Energy & Environmental Science 5, 9068-9076 (2012).
C. Caddeo, G. Malloci, F. De Angelis, L. Colombo,
and A. Mattoni.
Optoelectronic Properties of (ZnO)60 Isomers.
Phys. Chem. Chem. Phys. 14, 14293-14298 (2012).
M. I. Saba, V. Calzia, C. Melis, L. Colombo, and A.
Mattoni
Atomistic Investigation of the Solid-Liquid Interface between the Crystalline
Zinc Oxide Surface and the Liquid Tetrahydrofuran Solvent.
J. Phys. Chem. C 116 (23), 12644-12648 (2012).
G. Malloci, L. Chiodo, A. Rubio, and A. Mattoni.
Structural and optoelectronic properties of unsaturated ZnO and ZnS nanoclusters.
J. Phys. Chem. C 116 (15), 8741-8746 (2012).
C. Caddeo, G. Malloci, G.-M. Rignanese, L. Colombo,
and A. Mattoni.
Electronic properties of hybrid zinc oxide-oligothiophene nanostructures.
J. Phys. Chem. C 116 (14) , 8174-8180 (2012).
G. Mattioli, C. Melis, G. Malloci, F. Filippone,
P. Alippi, P. Giannozzi, A. Mattoni and A. Amore Bonapasta.
Zinc Oxide-Zinc Phthalocyanine interface for hybrid solar cells.
J. Phys. Chem. C 116 (29), 15439-15448 (2012).
Mosconi, E.; Yum, J. H.; Kessler, F.; Gomez-Garcia,
C. J.; Zuccaccia, C.; Cinti, A.; Nazeeruddin, M. K.; Graetzel, M.; De
Angelis, F.
Cobalt Electrolyte/Dye Interactions in Dye-Sensitized Solar Cells: A combined
Computational and Experimental Study.
J. Am. Chem. Soc. 134, 19438-19453 (2012).
Anselmi, C.; Mosconi, E.; Pastore, M.; Ronca, E.;
De Angelis, F.
Adsorption of organic dyes on TiO2 surfaces in dye-sensitized
solar cells: interplay of theory and experiment.
Phys. Chem. Chem. Phys. 14, 15963-15974 (2012).
De Angelis, F.; Vitillaro, G.; Kavan, L.; Nazeeruddin,
M. K.; Graetzel, M.
Modeling Ruthenium-Dye-Sensitized TiO2Surfaces Exposing the (001) or (101)
Faces: A First-Principles Investigation.
J. Phys. Chem. C 116, 18124-18131 (2012).
Li, X.; Reynal, A.; Barnes, P.; Humphry-Baker, R.;
Zakeeruddin, S. M.; De Angelis, F.; O'Regan, B. C.
Measured binding coefficients for iodine and ruthenium dyes; implications
for recombination in dye sensitised solar cells.
Phys. Chem. Chem. Phys. 14, 15421-15428 (2012).
Azpiroz, J. M.; Infante, I.; Lopez, X.; Ugalde, J.
U.; De Angelis, F.
A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor
nanostructures.
J. Mater. Chem. 22, 21453-21465 (2012).
Mussini, P. M.; Orbelli Biroli, A.; Tessore, F.; Pizzotti,
M.; Biaggi, C.; Di Carlo, G.; Lobello, M. G.; De Angelis, F.
Modulating the electronic properties of asymmetric push-pull and symmetric
Zn(II)-diarylporphyrinates with para substituted phenylethynyl moieties
in 5,15 meso positions: a combined electrochemical and spectroscopic investigation.
Electrochim. Acta 85, 509-523 (2012).
Pastore, M.; De Angelis, F.
First-Principles Computational Modeling of Fluorescence Resonance Energy
Transfer in Co-Sensitized Dye Solar Cells.
J. Phys. Chem. Lett. 3, 2146-2153 (2012).
Melucci, M.; Durso, M.; Zambianchi, M.; Treossi,
E.; Xia, Z. Y.; Manet, I.; Giambastiani, G.; Ortolani, L.; Morandi, V.;
De Angelis, F.; Palermo, V.
Graphene-organic hybrids as processable, tunable platforms for pH-dependent
photoemission, obtained by a new modular approach.
J. Mater. Chem. 22, 18237-18243 (2012).
Amat, A.; Fantacci, S.; De Angelis, F.; Carlotti,
B.; Elisei , F.
DFT/TDDFT investigation of the stepwise deprotonation in tetracycline:
pKa assignment and UV-vis spectroscopy.
Theor. Chem. Acc. 131, 1218 (2012).
Pastore, M.; Mosconi, E.; Fantacci, S.; De Angelis,
F.
Computational Investigations on Organic Sensitizers for Dye-Sensitized
Solar Cells.
Curr. Org. Synth. 9, 215-232 (2012).
Amat, A.; De Angelis, F.
Challenges in the Simulation of Dye-Sensitized ZnO Solar Cells: Quantum
Confinement, Alignment of Energy Levels and Excited States Nature at the
Dye/Semiconductor Interface.
Phys. Chem. Chem. Phys. 14, 10662-10668 (2012).
Abbotto, A.; Seri, M.; Dangate, M. S.; De Angelis,
F.; Manfredi, N.; Mosconi, E.; Bolognesi, M.; Ruffo, R.; Salamone, M.
M.; Muccini, M.
A Vinylene-Linked Benzo[1,2-b:4,5-b']dithiophene-2,1,3-Benzothiadiazole
Low-Bandgap Polymer.
J. Polym. Sci. Pol. Chem. 50, 2829-2840 (2012).
V. Arima, M. Iurlo, L. Zoli, S. Kumar, M. Piacenza,
F. Della Sala, F. Matino, G. Maruccio, R. Rinaldi, F. Paolucci, M. Marcaccio,
P.G. Cozzi, and A.P. Bramanti.
Toward Quantum-dot Cellular Automata Units: Thiolated- Carbazole Linked
Bisferrocenes.
Nanoscale 4, 813-823 (2012).
M. Palummo, G. Giorgi, L. Chiodo, A. Rubio, and K.
Yamashita.
The Nature of Radiative Transitions in TiO2-Based Nanosheets.
J. Phys. Chem. C 116, 18495- 18503 (2012).
I. V. Bodrenko, M. Sierka, E. Fabiano, and F. Della
Sala.
A periodic charge-dipole electrostatic model: Parametrization for silver
slabs.
J. Chem. Phys 137, 134702 (2012).
A. Terentjevs, E. Fabiano, F. Della Sala.
Theoretical investigation of molecular excited states in polar organic
monolayers via an efficient embedding approach.
Theor. Chem. Acc. 131, 1154 (2012).
L. Chiodo, L. A. Constantin, E. Fabiano, and F. Della
Sala.
Nonuniform scaling applied to surface energies of transition metals.
Phys. Rev. Lett. 108, 126402 (2012).
O. Carrillo-Parramon, G. Brancolini, S. Corni.
Simulation of Protein-Surface Interactions by a Coarse-Grained Method.
BioNanoScience 3, 12 (2013).
D. Toroz, M. Rontani, S. Corni.
Proposed Alteration of Images of Molecular Orbitals Obtained Using a Scanning
Tunneling Microscope as a Probe of Electron Correlation.
Phys. Rev. Lett. 110, 018305 (2013).
L. Paltrinieri, M. Borsari, A. Ranieri, G. Battistuzzi,
S. Corni, C. A. Bortolotti.
The Active Site Loop Modulates the Reorganization Energy of Blue Copper
Proteins by Controlling the Dynamic Interplay with Solvent.
J. Phys. Chem. Lett. 4, 710 (2013).
L. B. Wright, P. M. Rodger, S. Corni, T. R. Walsh.
GolP-CHARMM: First-Principles Based Force Fields for the Interaction of
Proteins with Au(111) and Au(100).
J. Chem. Theory Comp. in press dx.doi.org/10.1021/ct301018m.
M. E. Siwko and S. Corni.
Cytochrome C on a gold surface: investigating structural relaxations
and their role for protein-surface electron transfer by molecular dynamics
simulations.
Phys. Chem. Chem. Phys. in press DOI:10.1039/C3CP00146F.
G. Malloci, G. Cappellini, G. Mulas, and A. Mattoni.
A (time-dependent) density functional theory study of the optoelectronic
properties of bis-triisopropylsilylethynyl-functionalized acenes.
Thin Solid Films in press (2013).
Rossi, E.; Colombo, A.; Dragonetti, C.; Righetto,
A.; Roberto, D.; Ugo, R.; Valore, A.; Williams, J.A.G.; Lobello, M. G.;
De Angelis, F.; Fantacci, S.; Ledoux-Rak, I.; Singh, A.; Zyss, J.
Tuning the dipolar second-order non-linear optical properties of cyclometallated
platinum(II) complexes with tridentate N^C^N-binding ligands.
Chem. Eur. J. in press (2013).
Pastore, M.; Fantacci, S.; De Angelis, F.
Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized
Solar Cells: Successes, Failures, and Challenges.
J. Phys. Chem. C 3685-3700 (2013).
Ronca, E.; Pastore, M.; Belpassi, L.; Tarantelli,
F.; De Angelis, F.
Influence of the Dye Molecular Structure on the TiO2 Conduction Band in
Dye-Sensitized Solar Cells: Disentangling Charge Transfer and Electrostatic
Effects.
Energy Environ. Sci. 6, 183-193 (2013).
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