Publications of Luca M. Ghiringhelli

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).

M. Boley, B. Goldsmith, L.M. Ghiringhelli and J. Vreeken: Identifying Consistent Statements about Numerical Data with Dispersion-Corrected Subgroup Discovery. Data Mining and Knowledge Discovery 31 (5), 1391–1418 (2017).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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 Mg_MO_x. Physical Review Letters 111 (13), 135501 (2013).

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).

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).

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).

J.M. Carlsson, L.M. Ghiringhelli and A. Fasolino: Theory and hierarchical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene. Physical review / B 84 (16), 165423 (2011).

R. Scipioni, D. Doandio, L.M. Ghiringhelli and L. Delle Site: Proton Wires via One-Dimensional Water Chains Adsorbed on Metallic Steps. Journal of Chemical Theory and Computation 7 (9), 2681–2684 (2011).

E.C. Beret, L.M. Ghiringhelli and M. Scheffler: Free gold clusters: beyond the static, monostructure description. Faraday Discussions 152 (1), 153–167 (2011).

T. Li, D. Donadio, L.M. Ghiringhelli and G. Galli: Surface-induced crystallization in supercooled tetrahedral liquids. Nature Materials 8 (9), 726–730 (2009).

A. Mazheika, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Materials for turning greenhouse gases into useful chemicals and fuels: a route identified by high-throughput calculations and artificial intelligence. In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 44–46 (2021).