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Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning
18 Mar 2015 | Presentation Materials | Contributor(s): Alejandro Strachan
The goal of this resource is to demonstrate how to reproduce the results of the following research paper using the nanoMATERIALS SeqQuest DFT simulation tool on nanoHUB. In...
17 Apr 2013 | Presentation Materials | Contributor(s): shaheen goel
the presentation gives a basic idea about the buckypaper and give breif details about the synthesis properties and applications of buckypaper
Changes of Structural and Hydrogen Desorption Properties of MgH2 Indused by Ion Irradiation
17 Jan 2012 | Presentation Materials | Contributor(s): Sandra Kurko
Changes in structural and hydrogen desorption properties of MgH2 iduced by ion irradiation have been investigated. MgH2 powder samples have been irradiated with 45 keV B3+ and 120 keV Ar8+ions,...
Lecture 10: Non Equilibrium MD
05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini
Calculating transport coefficient
Lecture 9: Dynamic Properties
Time correlation functions
Lecture 8: Static Properties
Lecture 7: Initialization and Equilibrium
Lecture 6: Neighbor Lists
Saving simulation time
Lecture 5: Boundary Conditions
Periodic boundary conditions
Minimum image distance
Lecture 4: Temperature Control
Lecture 3: Integration Algorithms
Lecture 2: Potential Energy Functions
Embedded atom model
Intra-molecular interactions (bond, angle, torsion)
Lecture 1: Basic Concepts
What is MD
Basic concepts and terminology
Misinterpreting X-Ray Diffraction Results
5.0 out of 5 stars
03 Dec 2008 | Presentation Materials | Contributor(s): Thomas Key
Common mistakes and misinterpretations associated with the collection and interpretation of x-ray diffraction data.