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TRANSpull: computes pulling coupled to transport properties of single molecules.
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27 Jul 2011 | Tools | Contributor(s): Jason Hutcheson, Ignacio Franco, Renaud Nicolas, Marcelo Carignano, Mark Ratner, George C. Schatz
Bimodal Polymer Nano Brush
12 Jul 2011 | Tools | Contributor(s): Rikkert Jan Nap, Fritzlaine Roche, Marcelo Carignano
MSE 405 Lecture 28: Local Periodic Potentials
29 Jan 2011 | Online Presentations | Contributor(s): Mark Hersam
MSE 405 Lecture 29: Consequences of the Band Theory
MSE 405 Lecture 30: Intrinsic Semiconductors
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Carbon Nanotube Fracture
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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 their behavior under axial tension. Whereas quantum mechanical...
Optical and thermodynamic properties of gold metal nanoparticles. Effect of chemical functionalization.
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...
Isomerization reactions are very important in vision, as well as in many other chemical processes. When light is adsorbed, the double bond at carbon 11 in retinal (which is bonded to the protein opsin, forming rhodopsin) undergoes a conversion from the cis to the trans configuration. In this...
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...
General Chemistry. Nanoscience and Computational Chemistry Modules
General Chemistry on the Nanohub: Nanoscience and Computational Chemistry Modules
George C. Schatz
Department of Chemistry, Northwestern University, Evanston IL 60208
General Chemistry courses are taught at every college and university, and usually the goal is to cover the field of...