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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...
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.
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...
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.
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NCN at Northwestern Tools
NCN@Northwestern Tool Support
We have identified a list of tools for which we commit the following level of service:
monitor support tickets, questions, and wishlists and provide a response within one business day.
fix simple bugs within a week.
move long term projects and tool...
Introduction to Quantum Chemistry and Molecular Modeling.
This course is intended to introduce the students to concepts of theoretical chemistry and molecular modeling.
A practical approach will be used guiding the student from the fundamental theoretical background to the practical aspects of the models: definition, analysis and interpretation.
Simulation of laser devices with ActiveMedia nanophotonics tool (ACME NPDS)
This tutorial is intended to demonstrate how to build a device and analyze its optical properties and lasing behavior.
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