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The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2018, Volume 122, Issue 24, pp. 12984 - 12993
First-principles density functional theory investigation of native interstitials and the associated self-diffusion mechanisms in α-Cr2O3 reveals that... 
OXIDATION | ENERGY | DEFECTS | SELF-DIFFUSION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHROMIUM | INITIO MOLECULAR-DYNAMICS | INSULATORS | SINGLE-CRYSTALS | DENSITY-FUNCTIONAL THEORY | ALLOY
Journal Article
Computational Materials Science, ISSN 0927-0256, 04/2015, Volume 101, Issue C, pp. 96 - 107
Journal Article
Nanoscale, ISSN 2040-3364, 01/2018, Volume 10, Issue 9, pp. 4291 - 4300
Given the wide-ranging potential applications of metal organic frameworks (MOFs), an emerging imperative is to understand their formation with atomic scale... 
Dilution | Sensitivity analysis | Synthesis | Seeds | Density functional theory | Electron microscopy | Mass spectrometry | Metal-organic frameworks | Structural analysis | Distribution functions
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 04/2019, Volume 781, pp. 479 - 489
B2–L2 configurational order resulting from thermal processing of Ni–Co–Mn–In Heusler alloys is one of the main factors defining the characteristics of the... 
First-principles calculations | Martensitic transformation | Meta-magnetic shape memory alloys | Vacancy evolution | Order/disorder kinetics | Temperature dependence | Annealing | Shape memory alloys | Martensitic transformations | Reaction kinetics | Heusler alloys | X-ray diffraction | Nickel | Magnetic transitions | Quenching | Manganese
Journal Article
SCIENTIFIC REPORTS, ISSN 2045-2322, 07/2019, Volume 9, Issue 1, pp. 10289 - 10
The improvement in adsorption/desorption of hydrofluorocarbons has implications for many heat transformation applications such as cooling, refrigeration, heat... 
STORAGE | HYDROGEN | CO2/CH4 | COORDINATION POLYMER | METHANE | MULTIDISCIPLINARY SCIENCES | FORCE-FIELD | SEPARATION | CO2/N-2 | PREDICTION | Perfluorocarbons | Transformation | Adsorption | Chlorine | Chromium | Porosity | Refrigeration | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2007, Volume 75, Issue 23
We employ first-principles and empirical computational methods to study the surface energy and surface stress of silver nanoparticles. The structures, cohesive... 
GLASS | PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | PARTICLES | CLUSTERS | METALS
Journal Article
Surface Science, ISSN 0039-6028, 2009, Volume 603, Issue 13, pp. 2042 - 2046
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 04/2019, Volume 781, p. 479
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 04/2019, pp. 479 - 489
B2–L2 configurational order resulting from thermal processing of Ni–Co–Mn–In Heusler alloys is one of the main factors defining the characteristics of the... 
First-principles calculations | Meta-magnetic shape memory alloys | Vacancy evolution | Martensitic transformation | Order/disorder kinetics
Journal Article
Journal of Physical Chemistry. C, ISSN 1932-7447, 01/2017, Volume 121, Issue 3
Charged and neutral vacancies and vacancy mediated self diffusion in alpha-Cr2O3 were investigated using first principles density functional theory (DFT) and... 
Journal Article
Concurrency and Computation: Practice and Experience, ISSN 1532-0626, 12/2015, Volume 27, Issue 17, pp. 5037 - 5059
Summary This paper introduces FireWorks, a workflow software for running high‐throughput calculation workflows at supercomputing centers. FireWorks has been... 
fault‐tolerant computing | high-throughput computing | scientific workflows | fault-tolerant computing | COMPUTER SCIENCE, SOFTWARE ENGINEERING | COMPUTER SCIENCE, THEORY & METHODS | PYTHON | Reproduction | Computation | Run time (computers) | Dynamics | Mathematical analysis | Workflow | Dynamical systems | Fireworks
Journal Article
physica status solidi (b), ISSN 0370-1972, 02/2018, Volume 255, Issue 2, p. 1700523
Journal Article
MRS COMMUNICATIONS, ISSN 2159-6859, 12/2017, Volume 7, Issue 4, pp. 891 - 895
First principles simulations and global optimization predict new mode of binding of Pt clusters with defects on graphene that significantly enhances their... 
NANOPARTICLES | DEFECTS | OXIDE | MATERIALS SCIENCE, MULTIDISCIPLINARY | DYNAMICS | METAL | ADSORPTION | MORPHOLOGY | ELECTRONIC-STRUCTURE | First principles | Point defects | Laboratories | Theory | Defects | Nanoparticles | Simulation | Adsorption | Energy | Graphene | Morphology | Optimization techniques | Clusters | Catalysis | Gas sensors | Anchoring
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 09/2019, Volume 123, Issue 36, pp. 22139 - 22150
Understanding and predicting the dominant diffusion processes in Cr2O3 are essential to its optimization for anticorrosion coatings, spintronics, and other... 
POINT-DEFECTS | OXIDATION | OXIDE | MATERIALS SCIENCE, MULTIDISCIPLINARY | ALPHA-FE2O3 | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | INITIO MOLECULAR-DYNAMICS | OXYGEN | CHROMIUM DIFFUSION | GROWTH | SCALES | ALLOY
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2017, Volume 121, Issue 3, pp. 1817 - 1831
Charged and neutral vacancies and vacancy-mediated self-diffusion in α-Cr2O3 were investigated using first-principles density functional theory (DFT) and... 
POINT-DEFECTS | OXIDATION | AUGMENTED-WAVE METHOD | ION-TRANSPORT | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | INITIO MOLECULAR-DYNAMICS | OXYGEN | CHROMIUM DIFFUSION | SINGLE-CRYSTALS | SCALES | DENSITY-FUNCTIONAL THEORY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2014, Volume 140, Issue 20, p. 204510
Journal Article
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