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.
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.
Energy and Nanoscience A More Perfect Union
29 Mar 2009 | Online Presentations | Contributor(s): Mark A. Ratner
Huge problems of energy and sustainability confront the science/engineering community, mankind, and our planet. The energy problem comes in many dimensions, including supply, demand, conservation, transportation, and storage. This overview will stress the nature of these problems, and offer a few areas where theoretical chemistry can make substantial contributions to solving them. Also discussed are excitons in solar cells and on advanced batteries.
MCW07 Simple Models for Molecular Transport Junctions
13 Sep 2007 | Online Presentations | Contributor(s): Misha Galperin, Abraham Nitzan, Mark A. Ratner
We review our recent research on role of interactions in molecular transport junctions. We consider simple models within nonequilibrium Green function approach (NEGF) in steady-state regime.
MCW07 Modeling Charging-based Switching in Molecular Transport Junctions
23 Aug 2007 | Online Presentations | Contributor(s): Sina Yeganeh, Misha Galperin, Mark A. Ratner
We will discuss several proposed explanations for the switching and negative differential resistance behavior seen in some molecular junctions. It is shown that a proposed polaron model is successful in predicting both hysteresis and NDR behavior, and the model is elaborated with image charge effects and parameters from electronic structure calculations. This model includes the effects of conformational change, charging, and image charge stabilization.
Sina Yeganeh is a graduate student ...