All Application Notes

Contents:

• 1. Adsorption on Carbon Nanotubes by GCMC Simulations
• 2. Water Sorption on Sodium Faujasite by Monte Carlo Simulations
• 3. Colloidal behavior of confined model asphaltenes using MD Simulations
• 4. Micelle Formation by a Short Chain Cationic Surfactant
• 5. Structural Properties & Surface Area of Clay Minerals
• 6. Properties of natural gases in classical and in HP-HT conditions
• 7. Stability of Alkaline-Earth Hydrides
• 8. Change of Elastic Properties of Graphite Electrode upon Li Intercalation
• 9. Diffusion of Hydrogen in Nickel
• 10. Embedded Atom Method (EAM) Simulations with MedeA
• 11. Elastic coefficients and moduli for silicon carbide (\(\beta\)‑SiC), corundum (\(\alpha\)-Al­₂O₃), and ferric tourmaline (schörl)
• 12. Structure of an iron oxide (Fe₂O₃) surface as function of temperature and O₂ pressure
• 13. Adsorption and Dissociation of Iodine Molecules on a Zr Surface
• 14. Surface Magnetism of Fe(001)
• 15. Acidity of Amorphous Silica-Alumina Catalysts
• 16. Atomic Structure of Hydrodesulfurization (HDS) Catalysts
• 17. Catalytic Isomerization of pent-2-ene in H-ZSM-22
• 18. Catalysts activity computational screening
• 19. Prediction of Schottky Barrier in Electronic Devices
• 20. Thermoelectric Properties of Bi₂Te₃ as calculated using MedeA Electronics
• 21. Accurate Band Gaps of Correlated Transition-Metal Oxides from Hybrid-Functional Calculations
• 22. Low-Strain Cathode Materials for Solid-State Li-Ion Batteries
• 23. Embrittlement of Cu Micro-Structures
• 24. Structure and Bonding of Boron Carbide
• 25. Effect of Resin Molecular Architecture on Epoxy Thermoset Mechanical Properties
• 26. Self diffusion coefficients for pure acetone and toluene at different temperatures from molecular dynamics simulations
• 27. Energies of stable conformers in heavy alkanes and triglycerides
• 28. Self Diffusion of Argon
• 29. The \(\alpha\)-\(\beta\)-phase-transition in Ti investigated using a machine-learned interatomic potential
• 30. Stress-Strain Behavior of a Cu Nanowire
• 31. Adaptive Crystal Structures of Au-Cu Alloy
• 32. De Novo Polymer Design
• 33. Thermostating Small-Molecule Systems
• 34. Prediction of ideal heat capacity, C_p,id(T), of alkanolamines and amides: a combined QM – QSPR approach
• 35. Automating High Accuracy Gaussian Calculations with MedeA Flowcharts
• 36. A Predictive Model of Acid Gas Rates of Absorption in Aqueous Amine Solvents
• 37. Organic Materials Properties: Densities, Cohesive Energies, and Heats of Vaporization
• 38. GPU Acceleration in LAMMPS
• 39. Density calculation for organics using PCFF+, in HT mode