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Carbon Nanotube Fracture
Group Wiki Page:
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 studies …
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Optical and thermodynamic properties of gold metal nanoparticles. Effect of chemical functionalization.
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Objective
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. …
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Retinal Isomerization
Group Wiki Page:
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 …
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Quantum Chemistry for Engineers: Nanohub Nanoscience Projects
Group Wiki Page:
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 undergraduate …
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General Chemistry. Nanoscience and Computational Chemistry Modules
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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 …
