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.

http://nanohub.org/resources/7959

Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.

04 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 …

http://nanohub.org/resources/6741

MSE 597G Lecture 4: Interatomic potentials I

14 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Interatomic potentials: pairwise potentials.

http://nanohub.org/resources/5776

MSE 597G An Introduction to Molecular Dynamics

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 with …

http://nanohub.org/resources/5838

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.

http://nanohub.org/resources/5843

MSE 597G Lecture 5: Interatomic potentials II

13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Embedded atom model for metals, Three body terms for semiconductors: Stillinger-Weber, Electrostatics and Covalent interactions.

http://nanohub.org/resources/5777

MSE 597G Lecture 6: Interatomic potentials III

12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Reactive force fields, Parameterization of interatomic potentials

http://nanohub.org/resources/5778

MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations

12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Thermostats and barostats, Linear methods for energy and force calculations, Coarse graining or mesodynamics, Validation and Verification.

http://nanohub.org/resources/5779

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.

http://nanohub.org/resources/5223

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.

http://nanohub.org/resources/4837

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 upcoming …

http://nanohub.org/resources/4717

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 the …

http://nanohub.org/resources/4403

UV/Vis Spectra simulator

04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina

This tool computes molecular electronic spectra.

http://nanohub.org/resources/4130

CNDO/INDO

09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

Semi-empirical Molecular Orbital calculations.

http://nanohub.org/resources/3352

BioMOCA Suite

04 Feb 2008 | Tools | Contributor(s): David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj

Simulates ion flow through a channel.

http://nanohub.org/resources/3981

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

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 …

http://nanohub.org/resources/4035

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 …

http://nanohub.org/resources/3951

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

http://nanohub.org/resources/3842

Microscale Ionic Wind for Local Cooling Enhancement

26 Oct 2007 | Online Presentations | 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 …

http://nanohub.org/resources/3358

Computing the Horribleness of Soft Condensed Matter

19 Oct 2007 | Online Presentations | 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 …

http://nanohub.org/resources/3424