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Automating High Accuracy Gaussian Calculations with MedeA Flowcharts

Accurate Band Gaps of Correlated Transition-Metal Oxides from Hybrid-Functional Calculations

Acidity of Amorphous Silica-Alumina Catalysts

Adaptive Crystal Structures of Au-Cu Alloy

Adsorption and Dissociation of Iodine Molecules on a Zr Surface

Adsorption on Carbon Nanotubes by GCMC Simulations

Atomic Structure of Hydrodesulfurization (HDS) Catalysts

Catalysts activity computational screening

Catalytic Isomerization of 2-pentene in H-ZSM-22

Change of Elastic Properties of Graphite Electrode upon Li Intercalation

Colloidal behavior of confined model asphaltenes using MD Simulations

De Novo Polymer Design

Diffusion of Hydrogen in Nickel

Effect of Resin Molecular Architecture on Epoxy Thermoset Mechanical Properties

Elastic coefficients and moduli for silicon carbide, corundum, and ferric tourmaline

Embedded Atom Method (EAM) Simulations with MedeA

Embrittlement of Cu Micro-Structures

Energies of Stable Conformers in Heavy Alkanes and Triglycerides

Low-Strain Cathode Materials for Solid-State Li-Ion Batteries

Micelle Formation by a Short Chain Cationic Surfactant

Prediction of Schottky Barrier in Electronic Devices

Prediction of ideal heat capacity, Cp,id(T), of alkanolamines and amides: a combined QM – QSPR approach

Properties of natural gases in classical and in HP-HT conditions

Self Diffusion of Argon

Self-diffusion coefficients for pure acetone and toluene at different temperatures from molecular dynamics simulations

Stability of Alkaline-Earth Hydrides

Stress-Strain Behavior of a Cu Nanowire

Structural Properties & Surface Area of Clay Minerals

Structure and Bonding of Boron Carbide

Structure of an iron oxide (Fe2O3) surface as function of temperature and O2 pressure

Surface Magnetism of Fe(001)

The α-β-phase-transition of Ti Investigated Using a Machine-Learned Potential

Thermoelectric Properties of Bi2Te3as calculated using MedeA Electronics

Thermostating Small-Molecule Systems

Water Sorption on Sodium Faujasite by Monte Carlo Simulations

Application Notes

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