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Publications
Application Notes
Users Group Meeting 2009
Users Group Meeting 2008
Application Notes
Elastic coefficients and moduli for cubic silicon carbide (β-SiC), corundum (α-Al₂O₃), and a tourmaline crystal (Schorl)
Crystal Structure of Glucose: Placing Hydrogen Atoms by Computations
Building and Analyzing Indium defects in GaAs
Interface Energy of Metal-Ceramic Interface Co/WC Using ab initio Thermodynamics
Heat of Formation of Ethyl Alcohol and Dimethyl Ether
MEDEA-MT in Depth: Forsterite Mg₂SiO₄
MEDEA GIBBS: Liquid - Vapor Pressure Curve of Methane
Structure and Bond Lengths in Titanium Dioxide (TiO₂)
Dissociation of SiH₄ on Si(001) Surface
Elastic Constants of TiB₂
Energy of Dissociative Chemisorption of SiH₄ on Si (001) Surface
CO Adsorption on a TiO₂ Surface
Ferroelectric Properties of BaTiO₃
Temperature-Dependent Phase Transitions of ZrO₂
Surface Energy of Molybdenum
Structure of an iron oxide (Fe₂O₃) surface as function of temperature and O₂ pressure
Modeling work function changes in CMOS stacks containing HfO₂ high-k dielectrics
Magnetism of Fe Surface
Alkaline-earth hydrides
Diffusion of Hydrogen in Nickel
Screening of desulfurization catalysts
Energy band structure of germanium
Adsorption and Dissociation of Iodine Molecules on a Zr Surface
Structure and Heat of formation of Zirconia
Structure of bulk Titanium Carbide (TiC)
Structure around Oxygen Vacancy in α-Quartz
Strength of Ni Grain Boundary and the Effect of Boron
Reconstruction of a Silicon Carbide Surface
Deformation of Silver Lattice by Interstitial Boron and Fluorine Impurities
Surface Reconstruction of Si(001)
Magnetic Moment of Iron
Elastic Properties of Diamond
Cleavage Energy of TiN
Convergence of Total Energy with Plane Wave Cutoff and k-Mesh: Mo, Al, and LiF
PREDIBOND™ in Heterogeneous Catalysis: Predicting Activity Patterns
Practical Thermochemistry: Sodium Metal, Chlorine Gas, and Solid Sodium Chloride
Cohesive Energy of Diamond
Dehydrogenation Energy of Ethyl Alcohol (Ethanol) on a Cu (111) Surface
Chromium: Structure and Elastic Properties
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