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

CSV