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2016
Y. Lykhach, Figueroba, A., Camellone, M. F., Neitzel, A., Skala, T., Negreiros, F. R., Vorokhta, M., Tsud, N., Prince, K. C., Fabris, S., Neyman, K. M., Matolin, V., and Libuda, J., “Reactivity of atomically dispersed Pt2+ species towards H2: Model Pt-CeO2 fuel cell catalyst”, Physical Chemistry Chemical Physics, vol. 18, pp. 7672-7679, 2016.
A. Calvi, Ferrari, A., Sbuelz, L., Goldoni, A., and Modesti, S., “Recognizing physisorption and chemisorption in carbon nanotubes gas sensors by double exponential fitting of the response”, Sensors (Switzerland), vol. 16, 2016.
K. Lejaeghere, Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dułak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Grånäs, O., Gross, E. K. U., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A. W., Iuşan, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Küçükbenli, E., Kvashnin, Y. O., Locht, I. L. M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordström, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I. J., Refson, K., Richter, M., Rignanese, G. - M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunström, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., Van Setten, M. J., Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G. - X., and Cottenier, S., “Reproducibility in density functional theory calculations of solids”, Science, vol. 351, 2016.
K. Lejaeghere, Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dułak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Grånäs, O., Gross, E. K. U., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A. W., Iuşan, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Küçükbenli, E., Kvashnin, Y. O., Locht, I. L. M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordström, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I. J., Refson, K., Richter, M., Rignanese, G. - M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunström, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., Van Setten, M. J., Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G. - X., and Cottenier, S., “Reproducibility in density functional theory calculations of solids”, Science, vol. 351, 2016.
M. Roiaz, Monachino, E., Dri, C., Greiner, M., Knop-Gericke, A., Schlogl, R., Comelli, G., and Vesselli, E., “Reverse Water-Gas Shift or Sabatier Methanation on Ni(110)? Stable Surface Species at Near-Ambient Pressure”, Journal of the American Chemical Society, vol. 138, pp. 4146-4154, 2016.
M. Orru, Repiso, E., Carapezzi, S., Henning, A., Roddaro, S., Franciosi, A., Rosenwaks, Y., Cavallini, A., Martelli, F., and Rubini, S., “A Roadmap for Controlled and Efficient n-Type Doping of Self-Assisted GaAs Nanowires Grown by Molecular Beam Epitaxy”, Advanced Functional Materials, 2016.
C. Filippi, Assaraf, R., and Moroni, S., “Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo”, Journal of Chemical Physics, vol. 144, 2016.
J. Stigloher, Decker, M., Körner, H. S., Tanabe, K., Moriyama, T., Taniguchi, T., Hata, H., Madami, M., Gubbiotti, G., Kobayashi, K., Ono, T., and Back, C. H., “Snell's Law for Spin Waves”, Physical Review Letters, vol. 117, 2016.
J. Stigloher, Decker, M., Körner, H. S., Tanabe, K., Moriyama, T., Taniguchi, T., Hata, H., Madami, M., Gubbiotti, G., Kobayashi, K., Ono, T., and Back, C. H., “Snell's Law for Spin Waves”, Physical Review Letters, vol. 117, 2016.
I. Skarmoutsos, Masia, M., and Guardia, E., “Structural and dipolar fluctuations in liquid water: A Car-Parrinello molecular dynamics study”, Chemical Physics Letters, vol. 648, pp. 102-108, 2016.
F. Capitani, Höppner, M., Malavasi, L., Marini, C., Artioli, G. A., Hanfland, M., Dore, P., Boeri, L., and Postorino, P., “Structural Evolution of Solid Phenanthrene at High Pressures”, Journal of Physical Chemistry C, vol. 120, pp. 14310-14316, 2016.
F. Capitani, Höppner, M., Malavasi, L., Marini, C., Artioli, G. A., Hanfland, M., Dore, P., Boeri, L., and Postorino, P., “Structural Evolution of Solid Phenanthrene at High Pressures”, Journal of Physical Chemistry C, vol. 120, pp. 14310-14316, 2016.
W. Busayaporn, Duncan, D. A., Allegretti, F., Wander, A., Bech, M., Møller, P. J., Doyle, B. P., Harrison, N. M., Thornton, G., and Lindsay, R., “Structure of a model dye/titania interface: Geometry of benzoate on rutile-TiO2 (110)(1 × 1)”, Journal of Physical Chemistry C, vol. 120, pp. 14690-14698, 2016.
L. Schio, Alagia, M., Dias, A. A., Falcinelli, S., Zhaunerchyk, V., Lee, E. P. F., Mok, D. K. W., Dyke, J. M., and Stranges, S., “A Study of H2O2 with Threshold Photoelectron Spectroscopy (TPES) and Electronic Structure Calculations: Redetermination of the First Adiabatic Ionization Energy (AIE)”, Journal of Physical Chemistry A, vol. 120, pp. 5220-5229, 2016.
S. V. Paronuzzi Ticco, Fornasier, G., Manini, N., Santoro, G. E., Tosatti, E., and Vanossi, A., “Subharmonic Shapiro steps of sliding colloidal monolayers in optical lattices”, Journal of Physics Condensed Matter, vol. 28, 2016.
D. Siliqi, De Caro, L., Ladisa, M., Scattarella, F., Mazzone, A., Altamura, D., Sibillano, T., and Giannini, C., “SUNBIM: A package for X-ray imaging of nano- and biomaterials using SAXS, WAXS, GISAXS and GIWAXS techniques”, Journal of Applied Crystallography, vol. 49, pp. 1107-1114, 2016.
E. Mosconi, Salvatori, P., Saba, M. Ilenia, Mattoni, A., Bellani, S., Bruni, F., Gonzalez, B. Santiago, Antognazza, M. Rosa, Brovelli, S., Lanzani, G., Li, H., Brédas, J. -luc, and De Angelis, F., “Surface Polarization Drives Photoinduced Charge Separation at the P3HT/Water Interface”, ACS Energy Lett., vol. 1, pp. 454–463, 2016.
E. Mosconi, Salvatori, P., Saba, M. Ilenia, Mattoni, A., Bellani, S., Bruni, F., Gonzalez, B. Santiago, Antognazza, M. Rosa, Brovelli, S., Lanzani, G., Li, H., Brédas, J. -luc, and De Angelis, F., “Surface Polarization Drives Photoinduced Charge Separation at the P3HT/Water Interface”, ACS Energy Lett., vol. 1, pp. 454–463, 2016.
I. Pis, Ferrighi, L., Nguyen, T. H., Nappini, S., Vaghi, L., Basagni, A., Magnano, E., Papagni, A., Sedona, F., Di Valentin, C., Agnoli, S., and Bondino, F., “Surface-Confined Polymerization of Halogenated Polyacenes: The Case of Dibromotetracene on Ag(110)”, Journal of Physical Chemistry C, vol. 120, pp. 4909-4918, 2016.
C. Africh, Cepek, C., Patera, L. L., Zamborlini, G., Genoni, P., Menteş, T. O., Sala, A., Locatelli, A., and Comelli, G., “Switchable graphene-substrate coupling through formation/dissolution of an intercalated Ni-carbide layer”, Scientific Reports, vol. 6, 2016.
M. Favaro, Rizzi, G. A., Nappini, S., Magnano, E., Bondino, F., Agnoli, S., and Granozzi, G., “A synchrotron-based spectroscopic study of the electronic structure of N-doped HOPG and PdY/N-doped HOPG”, Surface Science, vol. 646, pp. 132-139, 2016.
S. Caramazza, Marini, C., Simonelli, L., Dore, P., and Postorino, P., “Temperature dependent EXAFS study on transition metal dichalcogenides MoX2 (X = S, Se, Te)”, Journal of Physics Condensed Matter, vol. 28, 2016.
A. Mattoni, Filippetti, A., Saba, M. I., Caddeo, C., and Delugas, P., “Temperature Evolution of Methylammonium Trihalide Vibrations at the Atomic Scale”, Journal of Physical Chemistry Letters, vol. 7, pp. 529-535, 2016.
R. Dettori, Melis, C., Rurali, R., and Colombo, L., “Thermal rectification in silicon by a graded distribution of defects”, Journal of Applied Physics, vol. 119, 2016.
X. Cartoixà, Dettori, R., Melis, C., Colombo, L., and Rurali, R., “Thermal transport in porous Si nanowires from approach-to-equilibrium molecular dynamics calculations”, Applied Physics Letters, vol. 109, 2016.

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