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TRANSpull: computes pulling coupled to transport properties of single molecules.
27 Jul 2011 | Tools | 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
12 Jul 2011 | Tools | Contributor(s): Rikkert Jan Nap, Fritzlaine Roche, Marcelo Carignano
Structure and Thermodynamics of Bimodal Polymer Nano Brushes
MOLpull: A tool for molecular free energy reconstruction along a pulling coordinate
24 Aug 2010 | Tools | Contributor(s): Lisa Felberg, Ignacio Franco, Martin McCullagh, Mark Ratner, George C. Schatz, Marcelo Carignano
Estimates the force required for stretching a molecule and determines the potential of mean force along the extension coordinate.
Polymer Nano Brush
15 Jul 2010 | Tools | Contributor(s): Rikkert Jan Nap, fritzlaine roche, Marcelo Carignano, Igal Szleifer
Structure and thermodynamics of polymer nanobrushes
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General Chemistry. Nanoscience and Computational Chemistry Modules
General Chemistry courses are taught at every college and university, and usually the goal is to cover the field of chemistry broadly over the course of an academic year. The topics included in such courses have evolved with time, but generally the emphasis is on the structural and...
Molecular Modeling and Electronic Structure Calculations with QC-Lab
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 laboratory is designed to use the program GAMESS (General Atomic...
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...
PDF document: retinal.pdf
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...
Optical and thermodynamic properties of gold metal nanoparticles. Effect of chemical functionalization.
PDF document: AuNanoParticles.pdf
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...
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