Publications of Luca M. Ghiringhelli

Journal Article (63)

2017
Journal Article
L.M. Ghiringhelli, C. Carbogno, S.V. Levchenko, F.R. Mohamed, G. Huhs, M. Lüders, M. Oliveira and M. Scheffler: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017).
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Journal Article
L.M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S.V. Levchenko, C. Draxl and M. Scheffler: Learning physical descriptors for materials science by compressed sensing. New Journal of Physics 19 (2), 023017 (2017).
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Journal Article
B. Goldsmith, M. Boley, J. Vreeken, M. Scheffler and L.M. Ghiringhelli: Uncovering structure-property relationships of materials by subgroup discovery. New Journal of Physics 19 (1), 013031 (2017).
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supplementary-material
Journal Article
A. Seshaditya, L.M. Ghiringhelli and L. Delle Site: Levy-Lieb-Based Monte Carlo Study of the Dimensionality Behaviour of the Electronic Kinetic Functional. Computation 5 (2), 30 (2017).
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Journal Article
C. Yu, W. Harbich, L. Sementa, L.M. Ghiringhelli, E. Apra, M. Stener, A. Fortunelli and H. Brune: Intense fluorescence of Au20. The Journal of Chemical Physics 147 (7), 074301 (2017).
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Journal Article
C. Yu, W. Harbich, L. Sementa, L.M. Ghiringhelli, E. Aprá, M. Stener, A. Fortunelli and H. Brune: Erratum: “Intense fluorescence of Au20” [J. Chem. Phys147, 074301 (2017)]. The Journal of Chemical Physics 147 (9), 099901 (2017).
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2016
Journal Article
A.M. Reilly, R.I. Cooper, C.S. Adjiman, S. Bhattacharya, A.D. Boese, J.G. Brandenburg, P.J. Bygrave, R. Bylsma, J.E. Campbell, R. Car, D.H. Case, R. Chadha, J.C. Cole, K. Cosburn, H.M. Cuppen, F. Curtis, G.M. Day, R.A. DiStasio Jr, A. Dzyabchenko, B.P. van Eijck, D.M. Elking, J.A. van den Ende, J.C. Facelli, M.B. Ferraro, L. Fusti-Molnar, C.-A. Gatsiou, T.S. Gee, R. de Gelder, L.M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D.W.M. Hofmann, J. Hoja, R.K. Hylton, L. Iuzzolino, W. Jankiewicz, D.T. de Jong, J. Kendrick, N.J.J. de Klerk, H.-Y. Ko, L.N. Kuleshova, X. Li, S. Lohani, F.J.J. Leusen, A.M. Lund, J. Lv, Y. Ma, N. Marom, A.E. Masunov, P. McCabe, D.P. McMahon, H. Meekes, M.P. Metz, A.J. Misquitta, S. Mohamed, B. Monserrat, R.J. Needs, M.A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A.R. Oganov, A.M. Orendt, G.I. Pagola, C.C. Pantelides, C.J. Pickard, R. Podeszwa, L.S. Price, S.L. Price, A. Pulido, M.G. Read, K. Reuter, E. Schneider, C. Schober, G.P. Shields, P. Singh, I.J. Sugden, K. Szalewicz, C.R. Taylor, A. Tkatchenko, M.E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R.E. Watson, G.A. de Wijs, J. Yang, Q. Zhu and C.R. Groom: Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B 72 (4), 439–459 (2016).
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supplementary-material
2015
Journal Article
S. Bhattacharya, B.H. Sonin, C.J. Jumonville, L.M. Ghiringhelli and N. Marom: Computational design of nanoclusters by property-based genetic algorithms: Tuning the electronic properties of (TiO2 )n clusters. Physical Review B 91 (24), 241115(R) (2015).
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Journal Article
L.M. Ghiringhelli and S.V. Levchenko: Strengthening gold-gold bonds by complexing gold clusters with noble gases. Inorganic Chemistry Communications 55, 153–156 (2015).
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L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl and M. Scheffler: Big Data of Materials science: Critical Role of the Descriptor. Physical Review Letters 114 (10), 105503 (2015).
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Journal Article
X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L.M. Ghiringhelli, H.-J. Freund, M. Sterrer, N. Nilius and S.V. Levchenko: Formation of Water Chains on CaO(001): What Drives the 1D Growth? The Journal of Physical Chemistry Letters 6 (7), 1204–1208 (2015).
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2014
Journal Article
E.C. Beret, M.van Wijk and L.M. Ghiringhelli: Reaction cycles and poisoning in catalysis by gold clusters: a thermodynamics approach. International Journal of Quantum Chemistry 114 (1), 57–65 (2014).
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Journal Article
S. Bhattacharya, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms. New Journal of Physics 16 (12), 123016 (2014).
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Journal Article
R. Peköz, S. Wörner, L.M. Ghiringhelli and D. Donadio: Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces. The Journal of Physical Chemistry C 118 (51), 29990–29998 (2014).
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Journal Article
Y. Peng, L.M. Ghiringhelli and H. Appel: A quantum reactive scattering perspective on electronic nonadiabaticity. The European Physical Journal B: Condensend Matter Physics 87 (7), 155 (2014).
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2013
Journal Article
S. Bhattacharya, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of MgMOx. Physical Review Letters 111 (13), 135501 (2013).
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Journal Article
L. Delle Site, L.M. Ghiringhelli and D.M. Ceperley: Electronic energy functionals: Levy–Lieb principle within the ground state path integral quantum Monte Carlo. International Journal of Quantum Chemistry 113 (2), 155–160 (2013).
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Journal Article
L.M. Ghiringhelli, P. Gruene, J.T. Lyon, D.M. Rayner, G. Meijer, A. Fielicke and M. Scheffler: Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes. New Journal of Physics 15 (8), 083003 (2013).
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2012
Journal Article
D. Donadio, L.M. Ghiringhelli and L. Delle Site: Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface. Journal of the American Chemical Society 134 (46), 19217–19222 (2012).
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pre-print
2011
Journal Article
E.C. Beret, L.M. Ghiringhelli and M. Scheffler: Free gold clusters: beyond the static, monostructure description. Faraday Discussions 152 (1), 153–167 (2011).
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