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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.
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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
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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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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.
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Northwestern University Initiative for Teaching Nanoscience
12 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.