Luca Ghiringhelli
Prof. Dr. Luca Ghiringhelli
Publications
2024
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 , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , :
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 , , , , , :
How big is big data?
In: Faraday Discussions (2024)
ISSN: 1364-5498
DOI: 10.1039/d4fd00102h , , , , , :
2023
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 , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , :
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 , , , :
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 , , , :
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
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 , , , , , , , , , , , , :
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 , :
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 , :
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 , , , , , , , :
Roadmap on Machine learning in electronic structure
In: Electronic Structure 4 (2022), Article No.: 023004
ISSN: 2516-1075
DOI: 10.1088/2516-1075/ac572f , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , :
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 , , , , , , , :
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 , , , , , , , :
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 , , :
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 , , , :
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
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 , , , :
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 , , , , , , , , , , , , :
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 :
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
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 , , , , , , :
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 , , , , , :
Towards Experimental Handbooks in Catalysis
In: Topics in Catalysis 63 (2020), p. 1683-1699
ISSN: 1022-5528
DOI: 10.1007/s11244-020-01380-2 , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , :
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
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 , , , , , , :
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 , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , :
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 , , , , , , , , :
(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 , , , , :
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 , , , , :
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 , , , , , , , , , :
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 , , , , , :
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
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 , , , , , , :
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 , , , , :
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 , , , , , :
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
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 , , , , :
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 , , , :
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 , , , , , , , :
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 , , , , , , :
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 , , , , :
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 , , :
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 , , , , , , , :
Intense fluorescence of Au20
In: Journal of Chemical Physics 147 (2017), Article No.: 074301
ISSN: 0021-9606
DOI: 10.1063/1.4996687 , , , , , , , :
2016
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
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 , , , , :
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 , :
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 , , , , :
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
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 , , :
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 , , , :
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 :
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 , , , :
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
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 , , , :
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 , , :
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 , , , , , , :
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
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
Free gold clusters: Beyond the static, monostructure description
In: Faraday Discussions 152 (2011), p. 153-167
ISSN: 1359-6640
DOI: 10.1039/c1fd00027f , , :
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 , , :
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
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 , , :
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
Surface-induced crystallization in supercooled tetrahedral liquids
In: Nature Materials 8 (2009), p. 726-730
ISSN: 1476-1122
DOI: 10.1038/nmat2508 , , , :