
Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning
18 Mar 2015   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 addition to reproducing the paper's results, users can run variations of the simulation to explore the...

Buckypaper
17 Apr 2013   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   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, with ion fluence 1015 ions/cm2. The effects of ion irradiation are estimated by numerical calculations...

Lecture 10: Non Equilibrium MD
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Calculating transport coefficientShear flowPerturbation methods

Lecture 9: Dynamic Properties
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Time correlation functionsEinstein relationsGreenKubo relations

Lecture 8: Static Properties
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Thermodynamic propertiesEntropic propertiesStatic structure

Lecture 7: Initialization and Equilibrium
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Initial positionsInitial velocitiesEvaluating equilibrium

Lecture 6: Neighbor Lists
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Saving simulation timeVerlet listsCell lists

Lecture 5: Boundary Conditions
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance

Lecture 4: Temperature Control
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Velocity scalingHeat bath/reservoirStochastic methods

Lecture 3: Integration Algorithms
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:General guidelinesVerlet algorithmPredictorcorrector methods

Lecture 2: Potential Energy Functions
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Pair potentialsCoulomb interactionsEmbedded atom modelIntramolecular interactions (bond, angle, torsion)

Lecture 1: Basic Concepts
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:What is MDNewton’s lawBasic concepts and terminology

Misinterpreting XRay Diffraction Results
03 Dec 2008   Contributor(s):: Thomas Key
Common mistakes and misinterpretations associated with the collection and interpretation of xray diffraction data.