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.

https://nanohub.org/resources/7959

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.

https://nanohub.org/resources/5171

Active Media FDTD Nanophotonic Device Simulator

04 Apr 2008 | Tools | Contributor(s): Baudilio Tejerina, zhengquan zhang, Yunan Zheng, Seng-Tiong Ho

Modeling and analysis of solid state, molecular or atomic semiconductor photonics media.

https://nanohub.org/resources/4242

EPR - ESR

14 Apr 2009 | Tools | Contributor(s): Baudilio Tejerina, Joshua Telser

This program calculates the powder pattern EPR spectra of a 2-spin electronic system.

https://nanohub.org/resources/6654

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.

https://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.

https://nanohub.org/resources/4837

UV/Vis Spectra simulator

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

This tool computes molecular electronic spectra.

https://nanohub.org/resources/4130

CNDO/INDO

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

Semi-empirical Molecular Orbital calculations.

https://nanohub.org/resources/3352

Molecular Structure Tracer

05 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina

This tool provides a high quality display of molecular structures.

https://nanohub.org/resources/3983

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.

https://nanohub.org/resources/3056

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.

https://nanohub.org/resources/2469

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 …

https://nanohub.org/resources/1309

QC-Lab

14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina

Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

https://nanohub.org/resources/1035