Publications

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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.
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.
2015
M. G. Sertsu, Nardello, M., Giglia, A., Corso, A. J., Maurizio, C., Juschkin, L., and Nicolosi, P., “Analysis of buried interfaces in multilayer mirrors using grazing incidence extreme ultraviolet reflectometry near resonance edges”, Appl. Opt., vol. 54, pp. 10351–10358, 2015.
L. J. Juarez-Hernandez, Cornella, N., Pasquardini, L., Battistoni, S., Vidalino, L., Vanzetti, L., Caponi, S., Serra, M. D., Iannotta, S., Pederzolli, C., Macchi, P., and Musio, C., “Bio-hybrid interfaces to study neuromorphic functionalities: New multidisciplinary evidences of cell viability on poly(anyline) (PANI), a semiconductor polymer with memristive properties”, Biophysical Chemistry, 2015.
E. Javon, Gaceur, M., Dachraoui, W., Margeat, O., Ackermann, J., Saba, M. I., Delugas, P., Mattoni, A., Bals, S., and Van Tendeloo, G., “Competing forces in the self-assembly of coupled ZnO nanopyramids”, ACS Nano, vol. 9, pp. 3685-3694, 2015.
A. Neitzel, Lykhach, Y., Johánek, V., Tsud, N., Skala, T., Prince, K. C., Matolin, V., and Libuda, J., “Decomposition of acetic acid on model Pt/CeO2 catalysts: The effect of surface crowding”, Journal of Physical Chemistry C, vol. 119, pp. 13721-13734, 2015.
J. C. Johannsen, Autes, G., Crepaldi, A., Moser, S., Casarin, B., Cilento, F., Zacchigna, M., Berger, H., Magrez, A., Bugnon, P., Avila, J., Asensio, M. C., Parmigiani, F., Yazyev, O. V., and Grioni, M., “Engineering the topological surface states in the (Sb2)m-Sb2Te3 (m=0-3) superlattice series”, Physical Review B - Condensed Matter and Materials Physics, vol. 91, 2015.
A. G. Oomen, Bleeker, E. A. J., Bos, P. M. J., van Broekhuizen, F., Gottardo, S., Groenewold, M., Hristozov, D., Hund-Rinke, K., Irfan, M. - A., Marcomini, A., Peijnenburg, W. J. G. M., Rasmussen, K., A. Jiménez, S., Scott-Fordsmand, J. J., van Tongeren, M., Wiench, K., Wohlleben, W., and Landsiedel, R., “Grouping and read-across approaches for risk assessment of nanomaterials”, International Journal of Environmental Research and Public Health, vol. 12, pp. 13415-13434, 2015.
T. E. Jones, Rocha, T. C. R., Knop-Gericke, A., Stampfl, C., Schlogl, R., and Piccinin, S., “Insights into the Electronic Structure of the Oxygen Species Active in Alkene Epoxidation on Silver”, ACS Catalysis, vol. 5, pp. 5846-5850, 2015.
D. Iablonskyi, Nagaya, K., Fukuzawa, H., Motomura, K., Kumagai, Y., Mondal, S., Tachibana, T., Takanashi, T., Nishiyama, T., Matsunami, K., Johnsson, P., Piseri, P., Sansone, G., Dubrouil, A., Reduzzi, M., Carpeggiani, P., Vozzi, C., Devetta, M., Negro, M., Faccialà, D., Calegari, F., Trabattoni, A., Castrovilli, M., Ovcharenko, Y., Möller, T., Mudrich, M., Stienkemeier, F., Coreno, M., Alagia, M., Schütte, B., Berrah, N., Callegari, C., Plekan, O., Finetti, P., Spezzani, C., Ferrari, E., Allaria, E., Penco, G., Serpico, C., De Ninno, G., Diviacco, B., Di Mitri, S., Giannessi, L., Prince, K. C., Yao, M., and Ueda, K., “Interatomic Coulombic Decay Processes after Multiple Valence Excitations in Ne Clusters”, Journal of Physics: Conference Series, vol. 635, 2015.
M. H. Palmer, Ridley, T., Hoffmann, S. V., Jones, N. C., Coreno, M., de Simone, M., Grazioli, C., Zhang, T., Biczysko, M., Baiardi, A., and Peterson, K., “Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations”, Journal of Chemical Physics, vol. 143, 2015.
M. H. Palmer, Ridley, T., Hoffmann, S. V., Jones, N. C., Coreno, M., de Simone, M., Grazioli, C., Biczysko, M., Baiardi, A., and Limão-Vieira, P., “Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations”, Journal of Chemical Physics, vol. 142, 2015.
M. H. Palmer, Ridley, T., Hoffmann, S. V., Jones, N. C., Coreno, M., de Simone, M., Grazioli, C., Biczysko, M., and Baiardi, A., “The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations”, Journal of Chemical Physics, vol. 142, 2015.
M. G. Sertsu, Giglia, A., Juschkin, L., and Nicolosi, P., “Irradiation of low energy ions damage analysis on multilayers”, in Proceedings of SPIE - The International Society for Optical Engineering, 2015, vol. 9511.
M. G. Sertsu, Giglia, A., Brose, S., Comisso, A., Wang, Z. S., Juschkin, L., and Nicolosi, P., “Optical and structural characterization of CeO2/B4C multilayers near boron K-edge energy”, in Proceedings of SPIE - The International Society for Optical Engineering, 2015, vol. 9510.
S. Ulstrup, Johannsen, J. C., Cilento, F., Crepaldi, A., Miwa, J. A., Zacchigna, M., Cacho, C., Chapman, R. T., Springate, E., Fromm, F., Raidel, C., Seyller, T., King, P. D. C., Parmigiani, F., Grioni, M., and Hofmann, P., “Ramifications of optical pumping on the interpretation of time-resolved photoemission experiments on graphene”, Journal of Electron Spectroscopy and Related Phenomena, vol. 200, pp. 340-346, 2015.
E. Souchier, D'Acapito, F., Noé, P., Blaise, P., Bernard, M., and Jousseaume, V., “The role of the local chemical environment of Ag on the resistive switching mechanism of conductive bridging random access memories”, Physical Chemistry Chemical Physics, vol. 17, pp. 23931-23937, 2015.
R. Guillemin, Decleva, P., Stener, M., Bomme, C., Marin, T., Journel, L., Marchenko, T., Kushawaha, R. K., Jänkälä, K., Trcera, N., Bowen, K. P., Lindle, D. W., Piancastelli, M. N., and Simon, M., “Selecting core-hole localization or delocalization in CS 2 by photofragmentation dynamics”, Nature Communications, vol. 6, 2015.
R. Guillemin, Decleva, P., Stener, M., Bomme, C., Marin, T., Journel, L., Marchenko, T., Kushawaha, R. K., Jänkälä, K., Trcera, N., Bowen, K. P., Lindle, D. W., Piancastelli, M. N., and Simon, M., “Selecting core-hole localization or delocalization in CS 2 by photofragmentation dynamics”, Nature Communications, vol. 6, 2015.
I. Pethes, Chahal, R., Nazabal, V., Prestipino, C., Trapananti, A., Pantalei, C., Beuneu, B., Bureau, B., and Jóvári, P., “Short range order in Ge-Ga-Se glasses”, Journal of Alloys and Compounds, vol. 651, pp. 578-584, 2015.
J. Jiang, Tang, F., Pan, X. C., Liu, H. M., Niu, X. H., Wang, Y. X., Xu, D. F., Yang, H. F., Xie, B. P., Song, F. Q., Dudin, P., Kim, T. K., Hoesch, M., Das, P. K., Vobornik, I., Wan, X. G., and Feng, D. L., “Signature of Strong Spin-Orbital Coupling in the Large Nonsaturating Magnetoresistance Material WTe2”, Physical Review Letters, vol. 115, 2015.
G. Jabbari, Miteva, T., Stumpf, V., Gokhberg, K., O'Keeffe, P., Ciavardini, A., Bolognesi, P., Coreno, M., Avaldi, L., Keshavarz, E., Ghandehari, M., Tozihi, M., Callegari, C., Alagia, M., Prince, K. C., Kivimäki, A., and Richter, R., “Soft X-ray absorption spectroscopy of Ar2 and ArNe dimers and small Ar clusters”, Physical Chemistry Chemical Physics, vol. 17, pp. 22160-22169, 2015.
J. Jia, Kara, A., Pasquali, L., Bendounan, A., Sirotti, F., and Esaulov, V. A., “On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study”, Journal of Chemical Physics, vol. 143, 2015.

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