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.

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.

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.

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.

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 …

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.

UV/Vis Spectra simulator

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

This tool computes molecular electronic spectra.

CNDO/INDO

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

Semi-empirical Molecular Orbital calculations.

Molecular Structure Tracer

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

This tool provides a high quality display of molecular structures.

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.

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