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Journal of Physics Condensed Matter, ISSN 0953-8984, 06/2016, Volume 28, Issue 30, pp. 303001 - 303027
Journal Article
Reviews of Modern Physics, ISSN 0034-6861, 03/2014, Volume 86, Issue 1, pp. 253 - 305
Journal Article
SAE technical paper series, Volume 2007-01-1024.
Thermodynamics is the key component of materials science and engineering. The manifestation of thermodynamics is typically represented by phase diagrams,... 
Thermodynamics | Nonferrous alloys | Magnesium alloys | Magnesium | Simulation and modeling
eJournal
Science, ISSN 0036-8075, 1/2005, Volume 307, Issue 5709, pp. 555 - 558
The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem... 
Productivity | Molecules | Ammonia | Particle size distribution | Sustainable agriculture | Catalysts | Active sites | Atoms | Reports | Activation energy | Environmental conservation | RU | MULTIDISCIPLINARY SCIENCES | NITROGEN | RUTHENIUM CATALYSTS | IRON | POTASSIUM | ADSORPTION | SURFACES | STEPS | Research | Analysis | Nanotechnology | Surface chemistry | Transmission electron microscopy | Chemical synthesis | Metals
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 03/2014, Volume 595-596, pp. 35 - 42
First-principles calculations within density functional theory have been carried out to investigate the adsorption of various gas molecules including CO, CO ,... 
DENSITY | WAVE | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | GENERALIZED GRADIENT APPROXIMATION | Physics - Mesoscale and Nanoscale Physics
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 2007, Volume 75, Issue 4
Even though graphene is a low-energy system consisting of a two-dimensional honeycomb lattice of carbon atoms, its quasiparticle excitations are fully... 
PHYSICS, CONDENSED MATTER
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2008, Volume 78, Issue 7
We have investigated the electronic structure of graphene under different planar strain distributions using the first-principles pseudopotential plane-wave... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | CONSTANTS | ELASTIC PROPERTIES | GAS | TOTAL-ENERGY CALCULATIONS | GRAPHITE | CRYSTAL | BASIS-SET
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 10/2008, Volume 78, Issue 13
The tetragonal to orthorhombic ferroelastic phase transition between rutile- and CaCl2-type SiO2 at high pressures is studied using first-principles... 
ELASTICITY | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | ENERGY | MINERALS | AB-INITIO | PHASE-TRANSITION | CRYSTALS | STISHOVITE | SILICA | INSTABILITIES
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 0163-1829, 09/2003, Volume 68, Issue 12, pp. 1252101 - 1252106
We present a method of modeling transport coefficients from first-principles calculations. We introduce the transport distribution that contains all electronic... 
PHYSICS, CONDENSED MATTER | ALLOYS | THERMOELECTRIC PROPERTIES | ELECTRICAL-CONDUCTIVITY | BISMUTH TELLURIDE | BI2TE3 | ELECTRONIC-STRUCTURE
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2012, Volume 108, Issue 23, p. 235502
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little... 
EXFOLIATION | SURFACE | PHYSICS, MULTIDISCIPLINARY | CORRELATION ENERGY
Journal Article