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1. Full Text First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at Ru O2 (110)
by Reuter, Karsten and Scheffler, Matthias
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 2006, Volume 73, Issue 4
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2. Full Text Composition and structure of the RuO2(110) surface in an O2 and CO environment: Implications for the catalytic formation of CO2
by Reuter, Karsten and Scheffler, Matthias
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 07/2003, Volume 68, Issue 4
Phys. Rev. B 68, 045407 (2003) The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is... 
Physics - Materials Science
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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, p. 073005
We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations.... 
DISPERSION COEFFICIENTS | POLARIZABILITIES | FUNCTIONAL THEORY | CONSTANTS | PHYSICS, MULTIDISCIPLINARY | INTERACTION ENERGIES | COMPLEXES | FORCES | OSCILLATOR STRENGTH SUMS
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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
The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and... 
Polymer Sciences | Materials Science, general | Mechanics | Characterization and Evaluation of Materials | Material Science | Crystallography | Continuum Mechanics and Mechanics of Materials | EXCHANGE-CORRELATION ENERGY | ELECTRON-GAS | ELEMENTARY THEORY | GROUND-STATE | BENCHMARK DATABASE | MATERIALS SCIENCE, MULTIDISCIPLINARY | MECHANICAL COLLECTIVE MOTION | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP THERMOCHEMISTRY | DER-WAALS INTERACTIONS | Formulations | Organic chemistry | Computational chemistry | Materials science | Approximation | Mathematical analysis | Correlation | Electronics | Computational efficiency | Physics - Materials Science
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5. 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 are a crucial raw material of this century. The amount of data that have been created in materials science thus far and that continues to be created every... 
metadata | machine learning | data repositories | artificial intelligence | data sharing | DESIGN | PHYSICS, APPLIED | MATERIALS INFORMATICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | Materials information | Data management | Theoretical physics | Role models | Encyclopedias | Big Data | Materials science | Materials selection | Research | Artificial intelligence | Analytics
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6. Full Text Walter Kohn (1923–2016)
by Scheffler, Matthias and Hoffmann, Dieter
Nature Materials, ISSN 1476-1122, 07/2016, Volume 15, Issue 7, pp. 704 - 704
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7. Full Text Obituary: Walter Kohn (1923-2016)
by Scheffler, Matthias and Hoffmann, Dieter
Nature materials, ISSN 1476-1122, 06/2016, Volume 15, Issue 7, p. 704
  Walter Kohn is one of the most cited and influential scientists of our times. He died on 19 April 2016 in Santa Barbara. He was not only an outstanding... 
Deaths | Scientists
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8. 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 Edition, ISSN 1433-7851, 10/2011, Volume 50, Issue 43, pp. 10064 - 10094
CO oxidation, although seemingly a simple chemical reaction, provides us with a panacea that reveals the richness and beauty of heterogeneous catalysis. The... 
surface chemistry | model systems | heterogeneous catalysis | CO oxidation | metal clusters | THEORETICAL SURFACE-SCIENCE | TRANSITION-METAL CLUSTERS | OSCILLATORY KINETICS | ION MOBILITY MEASUREMENTS | SUPPORT INTERACTION | CATALYTICALLY ACTIVE STATES | CHEMISTRY, MULTIDISCIPLINARY | CARBON-MONOXIDE | FAR-INFRARED SPECTROSCOPY | RAY PHOTOELECTRON-SPECTROSCOPY | VIBRATIONAL SPECTROSCOPY | Oxidation
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9. 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
The accurate and reliable prediction of properties of molecules typically requires computationally intensive quantum-chemical calculations. Recently, machine... 
REGRESSION | MIXED-EFFECTS MODELS | DEEP | BIAS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SELECTION | SURFACES
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10. Walter Kohn
: personal stories and anecdotes told by friends and collaborators
by Kohn, Walter, 1923 and Scheffler, M. (Matthias) and Weinberger, P. (Peter)
2003, ISBN 9783540008057, xvii, 309
Kohn, Walter, 1923 | Physicists
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11. 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
The understanding of adsorption and reactions of (large) organic molecules at metal surfaces plays an increasingly important role in modern surface science and... 
CATALYSIS | HEAT | BENZENE | APPROXIMATION | CHEMISTRY | DENSITY-FUNCTIONAL THEORY | DER-WAALS INTERACTIONS | CHEMISTRY, MULTIDISCIPLINARY | 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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12. Full Text Computational materials: Open data settled in materials theory
by Draxl, Claudia and Illas, Francesc and Scheffler, Matthias
Nature, ISSN 0028-0836, 08/2017, Volume 548, Issue 7669, p. 523
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13. 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
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of... 
AFLOWLIB.ORG | MULTIDISCIPLINARY SCIENCES | NEURAL-NETWORKS | Crystal defects | Computer simulation | Crystals | Materials science | Learning | Learning algorithms | Materials information | Maps | Data management | Neural networks | Classification | Computer applications | Machine learning | Crystal structure | Image classification | Symmetry
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14. Full Text Multiple Sclerosis: MicroRNA Expression Profiles Accurately Differentiate Patients with Relapsing-Remitting Disease from Healthy Controls
by Keller, Andreas and Leidinger, Petra and Lange, Julia and Borries, Anne and Schroers, Hannah and Scheffler, Matthias and Lenhof, Hans-Peter and Ruprecht, Klemens and Meese, Eckart
PLoS ONE, ISSN 1932-6203, 2009, Volume 4, Issue 10, p. e7440
Multiple sclerosis (MS) is a chronic inflammatory demyelinating disease of the central nervous system, which is heterogenous with respect to clinical... 
BIOMARKERS | CELLS | CANCER | BIOLOGY | Biomarkers - metabolism | Reproducibility of Results | Oligonucleotide Array Sequence Analysis | Area Under Curve | Humans | Male | Gene Expression Profiling | Inflammation | Case-Control Studies | Multiple Sclerosis, Relapsing-Remitting - genetics | MicroRNAs | Sensitivity and Specificity | Female | Cell Differentiation | Software | Multiple Sclerosis, Relapsing-Remitting - metabolism | Medicine, Experimental | Medical research | Multiple sclerosis | MicroRNA | Analysis | Deregulation | Disease | Basis functions | Pathogenesis | Central nervous system | Medical diagnosis | Stomach cancer | Blood | Demyelination | Bioindicators | Labeling | Hypothesis testing | Medical treatment | Blood cells | MiRNA | Gene expression | Ribonucleic acid--RNA | Disease control | Patients | Radial basis function | Support vector machines | Sensitivity | Rheumatoid arthritis | Pancreatic cancer | Biomarkers | Prostate | Cancer | RNA | Ribonucleic acid
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15. Full Text Accurate and efficient method for many-body van der Waals interactions
by Tkatchenko, Alexandre and Distasio, Robert A and Car, Roberto and Scheffler, Matthias
Physical Review Letters, ISSN 0031-9007, 06/2012, Volume 108, Issue 23, p. 236402
An efficient method is developed for the microscopic description of the frequency-dependent polarizability of finite-gap molecules and solids. This is achieved... 
MODEL | PHYSICS, MULTIDISCIPLINARY | DENSITY-FUNCTIONAL THEORY | ENERGIES | DISPERSION | POLARIZABILITY
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