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
Polymer Nano Brush
15 Jul 2010 | Tools | Contributor(s): Rikkert Jan Nap, fritzlaine roche, Marcelo Carignano, Igal Szleifer
Structure and thermodynamics of polymer nanobrushes
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.
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.