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MSE 597G Lecture 4: Interatomic potentials I
out of 5 stars
14 Nov 2008 | | Contributor(s):: Alejandro Strachan
Interatomic potentials: pairwise potentials.
Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit
13 Nov 2008 | | Contributor(s):: Alejandro Strachan
A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.
MSE 597G Lecture 5: Interatomic potentials II
Embedded atom model for metals,Three body terms for semiconductors: Stillinger-Weber,Electrostatics and Covalent interactions.
MSE 597G Lecture 6: Interatomic potentials III
12 Nov 2008 | | Contributor(s):: Alejandro Strachan
Reactive force fields,Parameterization of interatomic potentials
MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations
Thermostats and barostats,Linear methods for energy and force calculations,Coarse graining or mesodynamics,Validation and Verification.
BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
04 Jun 2008 | | Contributor(s):: Jayathi Murthy
This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the upcoming year.
Practical Introduction to the BioMOCA Suite
23 Apr 2008 | | Contributor(s):: David Papke
In this presentation, I describe how to use the online BioMOCA Suite. I explain how to prepare the .pqr input protein structure from a .pdb structure. I then explain in detail how to use each of the four subtools in the BioMOCA Suite.I do not cover in detail how the BioMOCA code works. If you...
Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
31 Jan 2008 | | Contributor(s):: Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...
Microscale Ionic Wind for Local Cooling Enhancement
26 Oct 2007 | | Contributor(s):: David B Go
As the electronics industry continues to develop small, highly functional, mobile devices, new methods of cooling are required to manage the thermal requirements of the not only the chip but the entire system. Comfortable skin temperatures, small form factors, and limited power consumption are...
Computing the Horribleness of Soft Condensed Matter
19 Oct 2007 | | Contributor(s):: Eric Jakobsson
A great triumph of computer simulations 40 years ago was to make the liquid state of matter understandable in terms of physical interactions between individual molecules. Prior to the first simulations of liquid argon and liquid water in the 1960's, there was no quantitatively rigorous molecular...