Cadmium Selenide Synthesis, Characterization and Modeling
22 Oct 2021 | Teaching Materials | Contributor(s): Shelby Hatch, Evan R. Trivedi, Baudilio Tejerina, George C. Schatz
This is a combined experiment/computational lab in which cadmium selenide quantum dot nanoparticles are synthesized, their spectra are studied, and the results are modeling using the CNDO/INDO semiempirical electronic structure code. Synthesis and Size Dependent Properties of CdSe Quantum...
Optical and Thermodynamic Properties of Gold Metal Nanoparticles - Effect of Chemical Functionalization
27 May 2021 | Teaching Materials | Contributor(s): Baudilio Tejerina, George C. Schatz, Marcelo Carignano
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 discrete molecular systems such as pyridine.
Molecular Modeling and Electronic Structure Calculations with QC-Lab
01 May 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...
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...
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NCN at Northwestern Tools
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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. The...
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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