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2016
R. Sabatini, Küçükbenli, E., Pham, C. H., and de Gironcoli, S., “Phonons in nonlocal van der Waals density functional theory”, Physical Review B - Condensed Matter and Materials Physics, vol. 93, 2016.
M. Mitrano, Cantaluppi, A., Nicoletti, D., Kaiser, S., Perucchi, A., Lupi, S., Di Pietro, P., Pontiroli, D., Riccó, M., Clark, S. R., Jaksch, D., and Cavalleri, A., “Possible light-induced superconductivity in K3 C60 at high temperature”, Nature, vol. 530, pp. 461-464, 2016.
A. Filippetti, Fiorentini, V., Ricci, F., Delugas, P., and Íñiguez, J., “Prediction of a native ferroelectric metal”, Nature Communications, vol. 7, 2016.
R. Capelli, Mahne, N., Koshmak, K., Giglia, A., Doyle, B. P., Mukherjee, S., Nannarone, S., and Pasquali, L., “Quantitative resonant soft x-ray reflectivity of ultrathin anisotropic organic layers: Simulation and experiment of PTCDA on Au”, Journal of Chemical Physics, vol. 145, 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.
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.
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.
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.
F. D'Acapito, Souchier, E., Noé, P., Blaise, P., Bernard, M., and Jousseaume, V., “Role of Sb dopant in Ag:GeSx-based conducting bridge random access memories”, Physica Status Solidi (A) Applications and Materials Science, vol. 213, pp. 311-315, 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.
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.
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.
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.
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.
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.
F. Orlando, Lacovig, P., Dalmiglio, M., Baraldi, A., Larciprete, R., and Lizzit, S., “Synthesis of nitrogen-doped epitaxial graphene via plasma-assisted method: Role of the graphene-substrate interaction”, Surface Science, vol. 643, pp. 214-221, 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.

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