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1. Full Text Identifying domains of applicability of machine learning models for materials science
by Sutton, Christopher and Boley, Mario and Ghiringhelli, Luca M and Rupp, Matthias and Vreeken, Jilles and Scheffler, Matthias
Nature communications, ISSN 2041-1723, 09/2020, Volume 11, Issue 1, pp. 4428 - 4428
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Model testing | Oxides | Materials science | Subgroups | Free energy | Learning | Domains | Learning algorithms | Machine learning | Diagnostic software | Models | Diagnostic systems | Heat of formation | Index Medicus
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2. Full Text NOMAD: The FAIR concept for big data-driven materials science
by Draxl, Claudia and Scheffler, Matthias
MRS bulletin, ISSN 0883-7694, 09/2018, Volume 43, Issue 9, pp. 676 - 682
Data-Centric Science for Materials Innovation | metadata | machine learning | data repositories | artificial intelligence | data sharing | Physical Sciences | Materials Science | Technology | Materials Science, Multidisciplinary | Physics | Science & Technology | Physics, Applied | Materials information | Data management | Theoretical physics | Role models | Encyclopedias | Big Data | Materials science | Materials selection | Research | Artificial intelligence | Analytics
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3. Full Text Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
by Tkatchenko, Alexandre and Scheffler, Matthias
Physical review letters, ISSN 0031-9007, 02/2009, Volume 102, Issue 7, pp. 073005 - 073005
Physics, Multidisciplinary | Physical Sciences | Physics | Science & Technology
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4. Full Text Random-phase approximation and its applications in computational chemistry and materials science
by Ren, Xinguo and Rinke, Patrick and Joas, Christian and Scheffler, Matthias
Journal of materials science, ISSN 0022-2461, 11/2012, Volume 47, Issue 21, pp. 7447 - 7471
Polymer Sciences | Materials Science, general | Mechanics | Characterization and Evaluation of Materials | Material Science | Crystallography | Continuum Mechanics and Mechanics of Materials | Formulations | Organic chemistry | Computational chemistry | Materials science | Approximation | Mathematical analysis | Correlation | Electronics | Computational efficiency | Physics - Materials Science
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5. Full Text Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces
by Liu, Wei and Tkatchenko, Alexandre and Scheffler, Matthias
Accounts of chemical research, ISSN 0001-4842, 11/2014, Volume 47, Issue 11, pp. 3369 - 3377
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Usage | Adsorption | Density functionals | Research | Chemical properties | Organic compounds | Electric properties | Accuracy | Stability | Molecular structure | Metal surfaces | Surface chemistry | Mathematical models | Buckminsterfullerene
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6. Full Text Insightful classification of crystal structures using deep learning
by Ziletti, Angelo and Kumar, Devinder and Scheffler, Matthias and Ghiringhelli, Luca M
Nature communications, ISSN 2041-1723, 12/2018, Volume 9, Issue 1, pp. 2775 - 10
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Crystal defects | Computer simulation | Crystals | Materials science | Learning algorithms | Materials information | Maps | Data management | Neural networks | Classification | Computer applications | Machine learning | Crystal structure | Image classification | Symmetry
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7. Full Text CO Oxidation as a Prototypical Reaction for Heterogeneous Processes
by Freund, Hans‐Joachim and Meijer, Gerard and Scheffler, Matthias and Schlögl, Robert and Wolf, Martin
Angewandte Chemie (International ed.), ISSN 1433-7851, 10/2011, Volume 50, Issue 43, pp. 10064 - 10094
surface chemistry | model systems | heterogeneous catalysis | CO oxidation | metal clusters | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Oxidation
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8. Full Text Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies
by Hansen, Katja and Montavon, Grégoire and Biegler, Franziska and Fazli, Siamac and Rupp, Matthias and Scheffler, Matthias and von Lilienfeld, O. Anatole and Tkatchenko, Alexandre and Müller, Klaus-Robert
Journal of chemical theory and computation, ISSN 1549-9618, 08/2013, Volume 9, Issue 8, pp. 3404 - 3419
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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