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.
TRANSpull: computes pulling coupled to transport properties of single molecules.
Tools | 27 Jul 2011 | 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.
Bimodal Polymer Nano Brush
Tools | 12 Jul 2011 | Contributor(s): Rikkert Jan Nap, Fritzlaine Roche, Marcelo Carignano
Structure and Thermodynamics of Bimodal Polymer Nano Brushes
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Molecular Modeling and Electronic Structure Calculations with QC-Lab
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Molecular Modeling and Electronic Structure Calculations George Schatz, Baudilio Tejerina, Shelby Hatch and Jennifer Roden Department of Chemistry, Northwestern University, Evanston, Illinois 60208-3113 This material can be found here: https://nanohub.org/resources/26454
Quantum Chemistry for Engineers: Nanohub Nanoscience Projects
Electronic structure calculations play a major role in science and engineering, providing valuable information about molecular structure, thermodynamic and spectroscopic properties, and for modeling chemical reactivity and catalysis. The teaching of electronic structure theory at the...
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