Cadmium Selenide Synthesis, Characterization and Modeling
Teaching Materials | 22 Oct 2021 | 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...
Carbon Nanotube Fracture
Teaching Materials | 27 May 2021 | Contributor(s): Christine M Aikens, George C. Schatz, Marcelo Carignano
Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and experimental studies have been performed in order to understand the behavior of CNTs under axial tension. Whereas quantum mechanical...
Optical and Thermodynamic Properties of Gold Metal Nanoparticles - Effect of Chemical Functionalization
Teaching Materials | 27 May 2021 | 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.
Retinal Isomerization
Teaching Materials | 28 May 2021 | Contributor(s): Christine M Aikens, George C. Schatz, Marcelo Carignano
In this project you will use QC-Lab to examine the isomerization thermodynamics for a number of electronic structure methods and basis sets.
Molecular Modeling and Electronic Structure Calculations with QC-Lab
Teaching Materials | 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...
Synthesis and Analysis of Silver/Gold Nanoparticles
Teaching Materials | 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...
Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
Teaching Materials | 06 May 2009 | 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
Teaching Materials | 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...