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 (
\(\alpha\)
-Al
2
O
3
), and ferric tourmaline (schörl)
12. Structure of an iron oxide (Fe
2
O
3
) surface as function of temperature and O
2
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 Bi
2
Te
3
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