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

27 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 …

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 …

PNP Cyclic Peptide Ion Channel Model

04 Apr 2007 | Tools | Contributor(s): Brian Radak, Hyonseok Hwang, George C. Schatz, Mark A. Ratner

This tool simulates ion flow in a system modeled after cyclic peptide ion channels using Poisson-Nernst-Planck (PNP) theory.

Mark Ratner Interview on Nanotechnology

23 Mar 2006 | Online Presentations | Contributor(s): Mark A. Ratner, Krishna Madhavan

Nanotechnology interview with Krishna Madhavan.

Molecular Transport Structures: Elastic Scattering, Vibronic Effects and Beyond

13 Feb 2006 | Online Presentations | Contributor(s): Mark A. Ratner, Abraham Nitzan, Misha Galperin

Current experimental efforts are clarifying quite beautifully the nature of charge transport in so-called molecular junctions, in which a single molecule provides the channel for current flow between two electrodes. The theoretical modeling of such structures is challenging, because of the …

A Gentle Introduction to Nanotechnology and Nanoscience

13 Feb 2006 | Online Presentations | Contributor(s): Mark A. Ratner

While the Greek root nano just means dwarf, the nanoscale has become a giant focus of contemporary science and technology. We will examine the fundamental issues underlying the excitement involved in nanoscale research - what, why and how. Specific topics include assembly, properties, …

DNA Charge Motion: Regimes and Behaviors

28 Jul 2005 | Online Presentations | Contributor(s): Mark A. Ratner

Because DNA is a quasi-one-dimensional species, and because each base is a pi-type chromphore, it was long ago suggested that DNA could conduct electricity. This has become a widely investigated area, and remains of interest for fundamental science and for applications. We will discuss a very …

Quantum Chemistry Part I

08 Jul 2004 | Online Presentations | Contributor(s): Mark A. Ratner

This tutorial will provide an overview of electronic structure calculations from a chemist's perspective. This will include a review of the basic electronic structure theories.