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Nature Materials, ISSN 1476-1122, 03/2013, Volume 12, Issue 3, pp. 191 - 201
High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods... 
Design engineering | Materials science | Computer based modeling | Repositories | Highways | Electronic structure | Databases | Computation | Construction materials | Supercomputers | Scientists
Journal Article
Nature Communications, ISSN 2041-1723, 06/2017, Volume 8, Issue 1, p. 15679
Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the... 
AUGMENTED-WAVE METHOD | DESIGN | APPROXIMATION | DATABASE | SEMICONDUCTORS | MULTIDISCIPLINARY SCIENCES | AB-INITIO | ELECTRONEGATIVITY | COMPOUND | NETWORKS | BAND-GAP
Journal Article
Computational Materials Science, ISSN 0927-0256, 2010, Volume 49, Issue 2, pp. 299 - 312
Journal Article
Nature Communications, ISSN 2041-1723, 09/2015, Volume 6, Issue 1, p. 8485
Configurational disorder can be compositionally engineered into mixed oxide by populating a single sublattice with many distinct cations. The formulations... 
DISTRIBUTIONS | SUPERLATTICE | THERMODYNAMICS | ALLOYS | MULTIDISCIPLINARY SCIENCES | CRYSTALS | COMBINATORIAL | SOLID-SOLUTION FORMATION | PHASE-STABILITY | DISCOVERY | SIMPLE SPINELS | Formulations | Thermodynamic models | Transformation | Oxides | Cations | Entropy | Crystallinity | Crystal structure | Metal ions
Journal Article
Physical Review X, ISSN 2160-3308, 2014, Volume 4, Issue 1, p. 011019
The lattice thermal conductivity (kappa(omega)) is a key property for many potential applications of compounds. Discovery of materials with very low or high... 
Materials science | Condensed matter physics | Computational physics | THERMOELECTRIC FIGURE | PHASES | PHYSICS, MULTIDISCIPLINARY | COMPOUND | MERIT | CRYSTALS | RANDOM FOREST | Physics - Materials Science
Journal Article
Applied Physics Letters, ISSN 0003-6951, 09/2014, Volume 105, Issue 10, p. 101907
In this theoretical study, we investigate the origins of the very low thermal conductivity of tin selenide (SnSe) using ab-initio calculations. We obtained... 
CRYSTALS | MERIT | THERMOELECTRIC FIGURE | PHYSICS, APPLIED | AFLOWLIB.ORG | EQUATION | Physics - Materials Science
Journal Article
Nature Materials, ISSN 1476-1122, 07/2012, Volume 11, Issue 7, pp. 614 - 619
Topological insulators (TI) are becoming one of the most studied classes of novel materials because of their great potential for applications ranging from... 
PBTE-BI2TE3 | SYSTEM | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | DIRAC CONE | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | X-RAY-DIFFRACTION | MIXED-LAYER COMPOUNDS | DEPENDENCE | PRESSURE | PHASE | STRUCTURE MAPS | Electronics | Materials science | Crystal structure | Repositories | Phases | Searching | Insulators | Feasibility | Mathematical models | Robustness | Topology
Journal Article
eBook
MRS Bulletin, ISSN 0883-7694, 09/2018, Volume 43, Issue 9, pp. 670 - 675
Journal Article
Physical Review X, ISSN 2160-3308, 2015, Volume 5, Issue 1, p. 011006
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary condition for the development of effective... 
Materials science | Condensed matter physics | Computational physics
Journal Article
Nature Communications, ISSN 2041-1723, 12/2018, Volume 9, Issue 1, pp. 4980 - 10
High-entropy materials have attracted considerable interest due to the combination of useful properties and promising applications. Predicting their formation... 
PHASE | THERMODYNAMICS | HFC | SEARCH | BEHAVIOR | MULTIDISCIPLINARY SCIENCES | INDENTATION | ELASTIC-MODULUS | MATERIALS SCIENCE | ALLOY | MICROSTRUCTURE | First principles | Synthesis | Metal carbides | Metals | Energy distribution | Entropy | Hardness
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 12/2016, Volume 138, Issue 51, pp. 16632 - 16638
MoS presents a promising low-cost catalyst for the hydrogen evolution reaction (HER), but the understanding about its active sites has remained limited. Here... 
catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials)
Journal Article