
Quasicontinuum Method
17 May 2012   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   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.
04 May 2009   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 clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the...

MSE 597G Lecture 4: Interatomic potentials I
14 Nov 2008   Contributor(s):: Alejandro Strachan
Interatomic potentials: pairwise potentials.

MSE 597G An Introduction to Molecular Dynamics
13 Nov 2008   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 with a few applications applications. The series also includes a tutorial on the nanoMATERIALS...

Running MD on the nanoHUB: The nanoMATERIALS Simulation Toolkit
13 Nov 2008   Contributor(s):: Alejandro Strachan
A quick demostration of the nanoHUB tool: nanoMaterials Simulation Toolkit.

MSE 597G Lecture 5: Interatomic potentials II
13 Nov 2008   Contributor(s):: Alejandro Strachan
Embedded atom model for metals,Three body terms for semiconductors: StillingerWeber,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
12 Nov 2008   Contributor(s):: Alejandro Strachan
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   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   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   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 are...

UV/Vis Spectra simulator
04 Mar 2008   Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.

CNDO/INDO
09 Oct 2007   Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semiempirical Molecular Orbital calculations.

BioMOCA Suite
04 Feb 2008   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
13 Feb 2008   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 nonderivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...

Dynamics on the Nanoscale: Timedomain ab initio studies of quantum dots, carbon nanotubes and moleculesemiconductor 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...

MIT AtomicScale Modeling Toolkit
15 Jan 2008   Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for AtomicScale Modeling

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...