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Theoretical Analysis of Gold Nanoparticles
06 May 2009 | 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...
14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules
09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
UV/Vis Spectra simulator
04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
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.
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.
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.
Molecular Structure Tracer
05 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina
This tool provides a high quality display of molecular structures.
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...
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.
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.
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.
Molecular Modeling and Electronic Structure Calculations
28 Apr 2017 | Teaching Materials | Contributor(s): George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden
This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool can...