Prof. Dr. Luca Ghiringhelli

2025

• Speckhard DT., Carbogno C., Ghiringhelli LM., Lubeck S., Scheffler M., Draxl C.:
  Extrapolation to the complete basis-set limit in density-functional theory using statistical learning
  In: Physical Review Materials 9 (2025), Article No.: 013801
  ISSN: 2475-9953
  DOI: 10.1103/PhysRevMaterials.9.013801

2024

• Bauer S., Benner P., Bereau T., Blum V., Boley M., Carbogno C., Catlow CA., Dehm G., Eibl S., Ernstorfer R., Fekete Á., Foppa L., Fratzl P., Freysoldt C., Gault B., Ghiringhelli LM., Giri SK., Gladyshev A., Goyal P., Hattrick-Simpers J., Kabalan L., Karpov P., Khorrami MS., Koch CT., Kokott S., Kosch T., Kowalec I., Kremer K., Leitherer A., Li Y., Liebscher CH., Logsdail AJ., Lu Z., Luong F., Marek A., Merz F., Mianroodi JR., Neugebauer J., Pei Z., Purcell TA., Raabe D., Rampp M., Rossi M., Rost JM., Saal J., Saalmann U., Sasidhar KN., Saxena A., Sbailò L., Scheidgen M., Schloz M., Schmidt DF., Teshuva S., Trunschke A., Wei Y., Weikum G., Xian RP., Yao Y., Yin J., Zhao M., Scheffler M.:
  Roadmap on data-centric materials science
  In: Modelling and Simulation in Materials Science and Engineering 32 (2024), Article No.: 063301
  ISSN: 0965-0393
  DOI: 10.1088/1361-651X/ad4d0d
• Ruiz-Garcia M., Barriuso CMG., Alexander LC., Aarts DG., Ghiringhelli LM., Valeriani C.:
  Discovering dynamic laws from observations: The case of self-propelled, interacting colloids
  In: Physical Review E 109 (2024), Article No.: 064611
  ISSN: 1063-651X
  DOI: 10.1103/PhysRevE.109.064611
• Speckhard D., Bechtel T., Ghiringhelli L., Kuban M., Rigamonti S., Draxl C.:
  How big is big data?
  In: Faraday Discussions (2024)
  ISSN: 1364-5498
  DOI: 10.1039/d4fd00102h

2023

• Ghiringhelli LM., Baldauf C., Bereau T., Brockhauser S., Carbogno C., Chamanara J., Cozzini S., Curtarolo S., Draxl C., Dwaraknath S., Fekete Á., Kermode J., Koch CT., Kühbach M., Ladines AN., Lambrix P., Himmer MO., Levchenko SV., Oliveira M., Michalchuk A., Miller RE., Onat B., Pavone P., Pizzi G., Regler B., Rignanese GM., Schaarschmidt J., Scheidgen M., Schneidewind A., Sheveleva T., Su C., Usvyat D., Valsson O., Wöll C., Scheffler M.:
  Shared metadata for data-centric materials science
  In: Scientific Data 10 (2023), Article No.: 626
  ISSN: 2052-4463
  DOI: 10.1038/s41597-023-02501-8
• Leitherer A., Yeo BC., Liebscher CH., Ghiringhelli LM.:
  Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy
  In: npj Computational Materials 9 (2023), Article No.: 179
  ISSN: 2057-3960
  DOI: 10.1038/s41524-023-01133-1
• Purcell TA., Scheffler M., Ghiringhelli LM., Carbogno C.:
  Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence
  In: npj Computational Materials 9 (2023), Article No.: 112
  ISSN: 2057-3960
  DOI: 10.1038/s41524-023-01063-y
• Scheidgen M., Brückner S., Brockhauser S., Ghiringhelli LM., Dietrich F., Mansour AE., Marquez JA., Albrecht M., Weber HB., Botti S., Aeschlimann M., Draxl C.:
  FAIR Research Data With NOMAD FAIRmat's Distributed, Schema-based Research-data Infrastructure to Harmonize RDM in Materials Science
  1st Conference on Research Data Infrastructure (CoRDI) (Karlsruhe, Germany, 11 September 2023 - 15 September 2023)
  DOI: 10.52825/cordi.v1i.376

2022

• Carbogno C., Thygesen KS., Bieniek B., Draxl C., Ghiringhelli LM., Gulans A., Hofmann OT., Jacobsen KW., Lubeck S., Mortensen JJ., Strange M., Wruss E., Scheffler M.:
  Numerical quality control for DFT-based materials databases
  In: npj Computational Materials 8 (2022), Article No.: 69
  ISSN: 2057-3960
  DOI: 10.1038/s41524-022-00744-4
• Foppa L., Ghiringhelli LM.:
  Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery (Topics in Catalysis, (2022), 65, 1-4, (196-206), 10.1007/s11244-021-01502-4)
  In: Topics in Catalysis 65 (2022), p. 207-
  ISSN: 1022-5528
  DOI: 10.1007/s11244-021-01540-y
• Foppa L., Ghiringhelli LM.:
  Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery
  In: Topics in Catalysis 65 (2022), p. 196-206
  ISSN: 1022-5528
  DOI: 10.1007/s11244-021-01502-4
• Foppa L., Sutton C., Ghiringhelli LM., De S., Löser P., Schunk SA., Schäfer A., Scheffler M.:
  Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence
  In: ACS Catalysis 12 (2022), p. 2223-2232
  ISSN: 2155-5435
  DOI: 10.1021/acscatal.1c04793
• Kulik HJ., Hammerschmidt T., Schmidt J., Botti S., Marques MAL., Boley M., Scheffler M., Todorovic M., Rinke P., Oses C., Smolyanyuk A., Curtarolo S., Tkatchenko A., Bartok AP., Manzhos S., Ihara M., Carrington T., Behler J., Isayev O., Veit M., Grisafi A., Nigam J., Ceriotti M., Schuett KT., Westermayr J., Gastegger M., Maurer RJ., Kalita B., Burke K., Nagai R., Akashi R., Sugino O., Hermann J., Noe F., Pilati S., Draxl C., Kuban M., Rigamonti S., Scheidgen M., Esters M., Hicks D., Toher C., Balachandran P., Tamblyn ., Whitelam S., Bellinger C., Ghiringhelli LM.:
  Roadmap on Machine learning in electronic structure
  In: Electronic Structure 4 (2022), Article No.: 023004
  ISSN: 2516-1075
  DOI: 10.1088/2516-1075/ac572f
• Liu X., Wang X., Gao S., Chang V., Tom R., Yu M., Ghiringhelli LM., Marom N.:
  Finding predictive models for singlet fission by machine learning
  In: npj Computational Materials 8 (2022), Article No.: 70
  ISSN: 2057-3960
  DOI: 10.1038/s41524-022-00758-y
• Mazheika A., Wang YG., Valero R., Viñes F., Illas F., Ghiringhelli LM., Levchenko SV., Scheffler M.:
  Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides
  In: Nature Communications 13 (2022), Article No.: 419
  ISSN: 2041-1723
  DOI: 10.1038/s41467-022-28042-z
• Regler B., Scheffler M., Ghiringhelli LM.:
  TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions
  In: Data Mining and Knowledge Discovery 36 (2022), p. 1815-1864
  ISSN: 1573-756X
  DOI: 10.1007/s10618-022-00847-y
• Sbailò L., Fekete Á., Ghiringhelli LM., Scheffler M.:
  The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding
  In: npj Computational Materials 8 (2022), Article No.: 250
  ISSN: 2057-3960
  DOI: 10.1038/s41524-022-00935-z
• Zhou Y., Zhu C., Scheffler M., Ghiringhelli LM.:
  Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100)
  In: Physical Review Letters 128 (2022), Article No.: 246101
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.128.246101

2021

• Dutta A., Vreeken J., Ghiringhelli LM., Bereau T.:
  Data-driven equation for drug-membrane permeability across drugs and membranes
  In: Journal of Chemical Physics 154 (2021), Article No.: 244114
  ISSN: 0021-9606
  DOI: 10.1063/5.0053931
• Foppa L., Ghiringhelli LM., Girgsdies F., Hashagen M., Kube P., Hävecker M., Carey SJ., Tarasov A., Kraus P., Rosowski F., Schlögl R., Trunschke A., Scheffler M.:
  Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence
  In: Mrs Bulletin 46 (2021), p. 1016-1026
  ISSN: 0883-7694
  DOI: 10.1557/s43577-021-00165-6
• Ghiringhelli LM.:
  An AI-toolkit to develop and share research into new materials
  In: Nature Reviews Physics 3 (2021), p. 724-
  ISSN: 2522-5820
  DOI: 10.1038/s42254-021-00373-8
• Leitherer A., Ziletti A., Ghiringhelli LM.:
  Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning
  In: Nature Communications 12 (2021), Article No.: 6234
  ISSN: 2041-1723
  DOI: 10.1038/s41467-021-26511-5

2020

• Cao G., Ouyang R., Ghiringhelli LM., Scheffler M., Liu H., Carbogno C., Zhang Z.:
  Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites
  In: Physical Review Materials 4 (2020), Article No.: 034204
  ISSN: 2475-9953
  DOI: 10.1103/PhysRevMaterials.4.034204
• Sutton C., Boley M., Ghiringhelli LM., Rupp M., Vreeken J., Scheffler M.:
  Identifying domains of applicability of machine learning models for materials science
  In: Nature Communications 11 (2020), Article No.: 4428
  ISSN: 2041-1723
  DOI: 10.1038/s41467-020-17112-9
• Trunschke A., Bellini G., Boniface M., Carey SJ., Dong J., Erdem E., Foppa L., Frandsen W., Geske M., Ghiringhelli LM., Girgsdies F., Hanna R., Hashagen M., Hävecker M., Huff G., Knop-Gericke A., Koch G., Kraus P., Kröhnert J., Kube P., Lohr S., Lunkenbein T., Masliuk L., Naumann d’Alnoncourt R., Omojola T., Pratsch C., Richter S., Rohner C., Rosowski F., Rüther F., Scheffler M., Schlögl R., Tarasov A., Teschner D., Timpe O., Trunschke P., Wang Y., Wrabetz S.:
  Towards Experimental Handbooks in Catalysis
  In: Topics in Catalysis 63 (2020), p. 1683-1699
  ISSN: 1022-5528
  DOI: 10.1007/s11244-020-01380-2
• Wouters C., Sutton C., Ghiringhelli LM., Markurt T., Schewski R., Hassa A., Von Wenckstern H., Grundmann M., Scheffler M., Albrecht M.:
  Investigating the ranges of (meta)stable phase formation in (InxGa1-x)2 O3: Impact of the cation coordination
  In: Physical Review Materials 4 (2020), Article No.: 125001
  ISSN: 2475-9953
  DOI: 10.1103/PhysRevMaterials.4.125001

2019

• Bartel CJ., Sutton C., Goldsmith BR., Ouyang R., Musgrave CB., Ghiringhelli LM., Scheffler M.:
  New tolerance factor to predict the stability of perovskite oxides and halides
  In: Science Advances 5 (2019), Article No.: eaav0693
  ISSN: 2375-2548
  DOI: 10.1126/sciadv.aav0693
• Belviso F., Claerbout VE., Comas-Vives A., Dalal NS., Fan FR., Filippetti A., Fiorentini V., Foppa L., Franchini C., Geisler B., Ghiringhelli LM., Groß A., Hu S., Íñiguez J., Kauwe SK., Musfeldt JL., Nicolini P., Pentcheva R., Polcar T., Ren W., Ricci F., Ricci F., Sen HS., Skelton JM., Sparks TD., Stroppa A., Urru A., Vandichel M., Vavassori P., Wu H., Yang K., Zhao HJ., Puggioni D., Cortese R., Cammarata A.:
  Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications
  In: Inorganic Chemistry 58 (2019), p. 14939-14980
  ISSN: 0020-1669
  DOI: 10.1021/acs.inorgchem.9b01785
• Goldsmith BR., Florian J., Liu JX., Gruene P., Lyon JT., Rayner DM., Fielicke A., Scheffler M., Ghiringhelli LM.:
  Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature
  In: Physical Review Materials 3 (2019), Article No.: 016002
  ISSN: 2475-9953
  DOI: 10.1103/PhysRevMaterials.3.016002
• Guedes-Sobrinho D., Wang W., Hamilton IP., Da Silva JL., Ghiringhelli LM.:
  (Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature
  In: Journal of Physical Chemistry Letters 10 (2019), p. 685-692
  ISSN: 1948-7185
  DOI: 10.1021/acs.jpclett.8b03397
• Ouyang R., Ahmetcik E., Carbogno C., Scheffler M., Ghiringhelli LM.:
  Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO
  In: JPhys Materials 2 (2019), Article No.: 024002
  ISSN: 2515-7639
  DOI: 10.1088/2515-7639/ab077b
• Sutton C., Ghiringhelli LM., Yamamoto T., Lysogorskiy Y., Blumenthal L., Hammerschmidt T., Golebiowski JR., Liu X., Ziletti A., Scheffler M.:
  Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition
  In: npj Computational Materials 5 (2019), Article No.: 111
  ISSN: 2057-3960
  DOI: 10.1038/s41524-019-0239-3
• Zhang IY., Logsdail AJ., Ren X., Levchenko SV., Ghiringhelli LM., Scheffler M.:
  Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations
  In: New Journal of Physics 21 (2019), Article No.: 013025
  ISSN: 1367-2630
  DOI: 10.1088/1367-2630/aaf751
• Zhou Y., Scheffler M., Ghiringhelli LM.:
  Determining surface phase diagrams including anharmonic effects
  In: Physical Review B 100 (2019), Article No.: 174106
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.100.174106

2018

• Curtis F., Li X., Rose T., Vázquez-Mayagoitia Á., Bhattacharya S., Ghiringhelli LM., Marom N.:
  GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction
  In: Journal of Chemical Theory and Computation 14 (2018), p. 2246-2264
  ISSN: 1549-9618
  DOI: 10.1021/acs.jctc.7b01152
• Ouyang R., Curtarolo S., Ahmetcik E., Scheffler M., Ghiringhelli LM.:
  SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
  In: Physical Review Materials 2 (2018), Article No.: 083802
  ISSN: 2475-9953
  DOI: 10.1103/PhysRevMaterials.2.083802
• Saini S., Sarker D., Basera P., Levchenko SV., Ghiringhelli LM., Bhattacharya S.:
  Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures
  In: Journal of Physical Chemistry C 122 (2018), p. 16788-16794
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.8b03787
• Ziletti A., Kumar D., Scheffler M., Ghiringhelli LM.:
  Insightful classification of crystal structures using deep learning
  In: Nature Communications 9 (2018), Article No.: 2775
  ISSN: 2041-1723
  DOI: 10.1038/s41467-018-05169-6

2017

• Bhattacharya S., Berger D., Reuter K., Ghiringhelli LM., Levchenko SV.:
  Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces
  In: Physical Review Materials 1 (2017), Article No.: 071601
  ISSN: 2475-9953
  DOI: 10.1103/PhysRevMaterials.1.071601
• Boley M., Goldsmith BR., Ghiringhelli LM., Vreeken J.:
  Identifying consistent statements about numerical data with dispersion-corrected subgroup discovery
  In: Data Mining and Knowledge Discovery 31 (2017), p. 1391-1418
  ISSN: 1573-756X
  DOI: 10.1007/s10618-017-0520-3
• Ghiringhelli LM., Carbogno C., Levchenko S., Mohamed F., Huhs G., Lüders M., Oliveira M., Scheffler M.:
  Towards efficient data exchange and sharing for big-data driven materials science: Metadata and data formats
  In: npj Computational Materials 3 (2017), Article No.: 46
  ISSN: 2057-3960
  DOI: 10.1038/s41524-017-0048-5
• Ghiringhelli LM., Vybiral J., Ahmetcik E., Ouyang R., Levchenko SV., Draxl C., Scheffler M.:
  Learning physical descriptors for materials science by compressed sensing
  In: New Journal of Physics 19 (2017), Article No.: 023017
  ISSN: 1367-2630
  DOI: 10.1088/1367-2630/aa57bf
• Goldsmith BR., Boley M., Vreeken J., Scheffler M., Ghiringhelli LM.:
  Uncovering structure-property relationships of materials by subgroup discovery
  In: New Journal of Physics 19 (2017), Article No.: 013031
  ISSN: 1367-2630
  DOI: 10.1088/1367-2630/aa57c2
• Seshaditya A., Ghiringhelli LM., Site LD.:
  Levy-Lieb-based Monte Carlo study of the dimensionality behaviour of the electronic kinetic functional
  In: Computation 5 (2017), Article No.: 30
  ISSN: 2079-3197
  DOI: 10.3390/computation5020030
• Yu C., Harbich W., Sementa L., Ghiringhelli LM., Aprá E., Stener M., Fortunelli A., Brune H.:
  Erratum: "Intense fluorescence of Au20" [J. Chem. Phys. 147, 074301 (2017)
  In: Journal of Chemical Physics 147 (2017), p. 099901-
  ISSN: 0021-9606
  DOI: 10.1063/1.5001985
• Yu C., Harbich W., Sementa L., Ghiringhelli LM., Aprá E., Stener M., Fortunelli A., Brune H.:
  Intense fluorescence of Au20
  In: Journal of Chemical Physics 147 (2017), Article No.: 074301
  ISSN: 0021-9606
  DOI: 10.1063/1.4996687

2016

• Reilly AM., Cooper RI., Adjiman CS., Bhattacharya S., Boese AD., Brandenburg JG., Bygrave PJ., Bylsma R., Campbell JE., Car R., Case DH., Chadha R., Cole JC., Cosburn K., Cuppen HM., Curtis F., Day GM., DiStasio RA., Dzyabchenko A., Van Eijck BP., Elking DM., Van Den Ende JA., Facelli JC., Ferraro MB., Fusti-Molnar L., Gatsiou CA., Gee TS., De Gelder R., Ghiringhelli LM., Goto H., Grimme S., Guo R., Hofmann DW., Hoja J., Hylton RK., Iuzzolino L., Jankiewicz W., De Jong DT., Kendrick J., De Klerk NJ., Ko HY., Kuleshova LN., Li X., Lohani S., Leusen FJ., Lund AM., Lv J., Ma Y., Marom N., Masunov AE., McCabe P., McMahon DP., Meekes H., Metz MP., Misquitta AJ., Mohamed S., Monserrat B., Needs RJ., Neumann MA., Nyman J., Obata S., Oberhofer H., Oganov AR., Orendt AM., Pagola GI., Pantelides CC., Pickard CJ., Podeszwa R., Price LS., Price SL., Pulido A., Read MG., Reuter K., Schneider E., Schober C., Shields GP., Singh P., Sugden IJ., Szalewicz K., Taylor CR., Tkatchenko A., Tuckerman ME., Vacarro F., Vasileiadis M., Vazquez-Mayagoitia A., Vogt L., Wang Y., Watson RE., De Wijs GA., Yang J., Zhu Q., Groom CR.:
  Report on the sixth blind test of organic crystal structure prediction methods
  In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 72 (2016), p. 439-459
  ISSN: 2052-5192
  DOI: 10.1107/S2052520616007447

2015

• Bhattacharya S., Sonin BH., Jumonville CJ., Ghiringhelli LM., Marom N.:
  Computational design of nanoclusters by property-based genetic algorithms: Tuning the electronic properties of (TiO2)n clusters
  In: Physical Review B - Condensed Matter and Materials Physics 91 (2015), Article No.: 241115
  ISSN: 1550-235X
  DOI: 10.1103/PhysRevB.91.241115
• Ghiringhelli LM., Levchenko SV.:
  Strengthening gold-gold bonds by complexing gold clusters with noble gases
  In: Inorganic Chemistry Communications 55 (2015), p. 153-156
  ISSN: 1387-7003
  DOI: 10.1016/j.inoche.2015.03.010
• Ghiringhelli LM., Vybiral J., Levchenko SV., Draxl C., Scheffler M.:
  Big data of materials science: Critical role of the descriptor
  In: Physical Review Letters 114 (2015), Article No.: 105503
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.114.105503
• Zhao X., Shao X., Fujimori Y., Bhattacharya S., Ghiringhelli LM., Freund HJ., Sterrer M., Nilius N., Levchenko SV.:
  Formation of water chains on CaO(001): What drives the 1D growth?
  In: Journal of Physical Chemistry Letters 6 (2015), p. 1204-1208
  ISSN: 1948-7185
  DOI: 10.1021/acs.jpclett.5b00223

2014

• Beret EC., Van Wijk MM., Ghiringhelli LM.:
  Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach
  In: International Journal of Quantum Chemistry 114 (2014), p. 57-65
  ISSN: 0020-7608
  DOI: 10.1002/qua.24503
• Bhattacharya S., Levchenko SV., Ghiringhelli LM., Scheffler M.:
  Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms
  In: New Journal of Physics 16 (2014), Article No.: 123016
  ISSN: 1367-2630
  DOI: 10.1088/1367-2630/16/12/123016
• Ghiringhelli LM.:
  Application of (Kohn–Sham) Density-Functional Theory to Real Materials
  In: Volker Bach, Luigi Delle Site (ed.): Many-Electron Approaches in Physics, Chemistry and Mathematics, Cham: Springer, 2014, p. 191-206 (Mathematical Physics Studies, Vol.Part F1112)
  DOI: 10.1007/978-3-319-06379-9_10
• Peköz R., Wörner S., Ghiringhelli LM., Donadio D.:
  Trends in the adsorption and dissociation of water clusters on flat and stepped metallic surfaces
  In: Journal of Physical Chemistry C 118 (2014), p. 29990-29998
  ISSN: 1932-7447
  DOI: 10.1021/jp510242h
• Peng Y., Ghiringhelli LM., Appel H.:
  A quantum reactive scattering perspective on electronic nonadiabaticity
  In: European Physical Journal B 87 (2014), Article No.: 155
  ISSN: 1434-6028
  DOI: 10.1140/epjb/e2014-50183-4

2013

• Bhattacharya S., Levchenko SV., Ghiringhelli LM., Scheffler M.:
  Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of MgMO x
  In: Physical Review Letters 111 (2013), Article No.: 135501
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.111.135501
• Delle Site L., Ghiringhelli LM., Ceperley DM.:
  Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo
  In: International Journal of Quantum Chemistry 113 (2013), p. 155-160
  ISSN: 0020-7608
  DOI: 10.1002/qua.24321
• Ghiringhelli LM., Gruene P., Lyon JT., Rayner DM., Meijer G., Fielicke A., Scheffler M.:
  Not so loosely bound rare gas atoms: Finite-temperature vibrational fingerprints of neutral gold-cluster complexes
  In: New Journal of Physics 15 (2013), Article No.: 083003
  ISSN: 1367-2630
  DOI: 10.1088/1367-2630/15/8/083003
• Ghiringhelli LM., Site LD.:
  Analytic Approach and Monte Carlo Sampling for Electron Correlations
  In: Recent Progress in Orbital-free Density Functional Theory, World Scientific Publishing Co., 2013, p. 369-386
  ISBN: 9789814436731

2012

• Donadio D., Ghiringhelli LM., Delle Site L.:
  Autocatalytic and cooperatively stabilized dissociation of water on a stepped platinum surface
  In: Journal of the American Chemical Society 134 (2012), p. 19217-19222
  ISSN: 0002-7863
  DOI: 10.1021/ja308899g

2011

• Beret EC., Ghiringhelli LM., Scheffler M.:
  Free gold clusters: Beyond the static, monostructure description
  In: Faraday Discussions 152 (2011), p. 153-167
  ISSN: 1359-6640
  DOI: 10.1039/c1fd00027f
• Carlsson JM., Ghiringhelli LM., Fasolino A.:
  Theory and hierarchical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene
  In: Physical Review B - Condensed Matter and Materials Physics 84 (2011), Article No.: 165423
  ISSN: 1550-235X
  DOI: 10.1103/PhysRevB.84.165423
• Scipioni R., Donadio D., Ghiringhelli LM., Delle Site L.:
  Proton wires via one-dimensional water chains adsorbed on metallic steps
  In: Journal of Chemical Theory and Computation 7 (2011), p. 2681-2684
  ISSN: 1549-9618
  DOI: 10.1021/ct200326u

2010

• Ghiringhelli LM., Hamilton IP., Delle Site L.:
  Interacting electrons, spin statistics, and information theory
  In: Journal of Chemical Physics 132 (2010), Article No.: 014106
  ISSN: 0021-9606
  DOI: 10.1063/1.3280953
• Ghiringhelli LM., Site LD., Mosna RA., Hamilton IP.:
  Information-theoretic approach to kinetic-energy functionals: The nearly uniform electron gas
  In: Journal of Mathematical Chemistry 48 (2010), p. 78-82
  ISSN: 0259-9791
  DOI: 10.1007/s10910-010-9690-6

2009

• Li T., Donadio D., Ghiringhelli LM., Galli G.:
  Surface-induced crystallization in supercooled tetrahedral liquids
  In: Nature Materials 8 (2009), p. 726-730
  ISSN: 1476-1122
  DOI: 10.1038/nmat2508