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0.0 out of 5 stars
17 May 2012 | Tools | Contributor(s): Ron Earle Miller, Ellad B Tadmor
Coupled molecular statics and finite element simulation of deformation in crystalline solids
Valence Shell Electron Pair Repulsion simulator
06 Dec 2009 | Tools | Contributor(s): Baudilio Tejerina
This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.
Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
06 May 2009 | Teaching Materials | Contributor(s): Baudilio Tejerina, George C. Schatz
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic...
MSE 597G Lecture 4: Interatomic potentials I
14 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Interatomic potentials: pairwise potentials.
MSE 597G An Introduction to Molecular Dynamics
4.5 out of 5 stars
13 Nov 2008 | Courses | Contributor(s): Alejandro Strachan
The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify...
Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit
13 Nov 2008 | Online Presentations | 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 | Online Presentations | 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.
Northwestern University Initiative for Teaching Nanoscience
12 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
Theoretical Electron Density Visualizer
01 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
04 Jun 2008 | Online Presentations | 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...
Practical Introduction to the BioMOCA Suite
23 Apr 2008 | Online Presentations | 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...
UV/Vis Spectra simulator
04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
4.0 out of 5 stars
04 Feb 2008 | Tools | Contributor(s): David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj
Simulates ion flow through a channel.
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
5.0 out of 5 stars
13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the...
Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
31 Jan 2008 | Online Presentations | 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...
MIT Atomic Scale Modeling Toolkit
15 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic Scale Modeling