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Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 2006, Volume 73, Issue 4
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
Nature Materials, ISSN 1476-1122, 07/2016, Volume 15, Issue 7, pp. 704 - 704
Journal Article
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
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2011, Volume 50, Issue 43, pp. 10064 - 10094
Journal Article
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
Journal Article
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
Journal Article
Nature, ISSN 0028-0836, 08/2017, Volume 548, Issue 7669, p. 523
Journal Article
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
Journal Article
Journal Article
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
Journal Article