TRANSpull: computes pulling coupled to transport properties of single molecules.

27 Jul 2011 | Tools | Contributor(s): Jason Hutcheson, Ignacio Franco, Renaud Nicolas, Marcelo Carignano, Mark Ratner, George C. Schatz

Calculates the electronic transport properties of single molecules as they are mechanically elongated.

MOLpull: A tool for molecular free energy reconstruction along a pulling coordinate

24 Aug 2010 | Tools | Contributor(s): Lisa Felberg, Ignacio Franco, Martin McCullagh, Mark Ratner, George C. Schatz, Marcelo Carignano

Estimates the force required for stretching a molecule and determines the potential of mean force along the extension coordinate.

Coarse Grain Lipid Simulator

31 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina, Elizabeth Brezinski, Martin McCullagh, George C. Schatz

CGLS is a tool intended to aid in the modeling, construction and analysis of lipid systems.

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 clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the …

Theoretical Analysis of Gold Nanoparticles

04 May 2009 | Teaching Materials | Contributor(s): Jon Camden, George C. Schatz, Baudilio Tejerina

All physical and chemical properties are size dependent, and the properties of materials on the nanosize scale have important consequences in wide ranging fields. Exploiting nanoscale behavior will eventually lead scientists to develop devices that can selectively attack diseased cells, increase …

Nanosphere Optics Lab Field Simulator

09 Aug 2007 | Tools | Contributor(s): Baudilio Tejerina, Tyler Takeshita, Logan Ausman, George C. Schatz

Study of the Electric field induced by Light-Nanoparticle interaction.

PNP Cyclic Peptide Ion Channel Model

04 Apr 2007 | Tools | Contributor(s): Brian Radak, Hyonseok Hwang, George C. Schatz, Mark A. Ratner

This tool simulates ion flow in a system modeled after cyclic peptide ion channels using Poisson-Nernst-Planck (PNP) theory.

Nanosphere Optics Lab

19 May 2006 | Tools | Contributor(s): Jon Camden, George C. Schatz

Nanosphere Optics Lab uses Mie theory to calculate the absorption, scattering, and extinction spectra of spherical nanoparticles. Calculations for spheres of a constant dielectric, as well as the wavelength dependent dielectric materials gold and silver are possible for a range of particle …

Quantum Chemistry Part II

08 Jul 2004 | Online Presentations | Contributor(s): George C. Schatz

This tutorial will provide an overview of electronic structure calculations from a chemist's perspective. This will include a review of the basic electronic structure theories.