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Molecular Modeling and Electronic Structure Calculations
01 May 2017 | 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...
Synthesis and Analysis of Silver/Gold Nanoparticles
01 May 2017 | Contributor(s): Shelby Hatch, George C. Schatz
This lab provides instructions for the synthesis of nanoscale silver colloidal particles along with questions to guide student thinking regarding the molecular-scale interactions between acids, bases, salts and sugar with the silver particles.A UV-Vis spectrophotometer (300-800 nm) is used to...
[Illinois] Surface enhanced spectroscopy and chemistry: theoretical studies
13 Jun 2016 | Online Presentations | Contributor(s): George C. Schatz
Plasmonics and Its Applications Workshop 2016
[Illinois] Plasmonics and Its Applications Workshop 2016
25 Apr 2016 | Workshops | Contributor(s): George C. Schatz, Bjorn Reinhard, Jennifer Hollingsworth, Kathy Willets, Jeremy Smith, AbderRahman N Sobh, Jao van de Lagemaat, Amanda Haes, Maiken Mikkelsen, Prashant Nagpal, sayantani ghosh, Emad Tajkhorshid, Nicholas Kotov, Anatoily Pinchuk
The study of plasmonics has been around for several decades now. The study of the interaction between the electromagnetic field and the free electrons in metal have been found as advantageous for applications in devices and more recently, in biological systems. The focus of this workshop...
[Illinois] Silver and Gold Nanoparticles: New Directions for Theory
12 Nov 2015 | Online Presentations | Contributor(s): George C. Schatz
Tensile Mechanics of alpha-Helical Polypeptides
30 Aug 2013 | Tools | Contributor(s): Korosh Torabi, George C. Schatz
This model is capable of making quantitatively accurate predictions of force-extension behavior of a given helix-forming polypeptide sequence including its dependence on pH, temperature and ionic strength.
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.
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...
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.
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 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
Optical properties of nanospheres suspended in water, air, or other solutions
Quantum Chemistry Part II
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08 Jul 2004 | Online Presentations | Contributor(s): George C. Schatz
This tutorial will provide an overview of electronic structure calculations from achemist's perspective. This will include a review of the basic electronic structuretheories.