Coordinate file of xylyl molecule
08 Feb 2013 | Teaching Materials | Contributor(s): Rahul Jain, vinay krishna polnati (editor), Venkat Rayudu
we are designing molecular device using xylyl molecule.so here we would like to upload the coordinate file of this molecule so that it can be simulated.
Chemically Enhanced Carbon-Based Nanomaterials and Devices
09 Nov 2010 | Online Presentations | Contributor(s): Mark Hersam
Carbon-based nanomaterials have attracted significant attention due to their potential to enable and/or improve applications such as transistors, transparent conductors, solar cells, batteries, and biosensors. This talk will delineate chemical strategies for enhancing the electronic and optical...
ABINIT: First-Time User Guide
09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...
MCW07 Exploring Trends in Conductance for Well-Defined Single Molecule Circuits
04 Apr 2009 | Online Presentations | Contributor(s): Mark S Hybertsen
In our recent research, we have been able to measure and characterize the impact of intrinsic molecular properties on the conductance of single molecule circuits formed with amine-gold linkages. In this talk, I will review the experiments and the physical picture of the junction based on the...
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.
Theoretical Electron Density Visualizer
01 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
UV/Vis Spectra simulator
04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
MCW07 A Quantum Open Systems Approach to Molecular-Scale Devices
25 Feb 2008 | Online Presentations | Contributor(s): Yongqiang Xue
Experimental advances in electrically and optically probing individual molecules have provided new insights into the behavior of single quantum objects and their interaction with the nanoenvironments without requiring ensemble average. Molecular-scale devices are open quantum systems whose...
MCW07 Physics of Contact Induced Current Asymmetry in Transport Through Molecules
25 Feb 2008 | Online Presentations | Contributor(s): Bhaskaran Muralidharan, Owen D. Miller, Neeti Kapur, Avik Ghosh, Supriyo Datta
We first outline the qualitatively different physics involved in the charging-induced current asymmetries in molecular conductors operating in the strongly coupled (weakly interacting) self-consistent field (SCF) and the weakly coupled (strongly interacting) Coulomb Blockade (CB) regimes. The CB...
Exploring Physical and Chemical control of molecular conductance: A computational study
31 Jan 2008 | Online Presentations | Contributor(s): Barry D. Dunietz
An Experimentalists’ Perspective
19 Dec 2007 | Online Presentations | Contributor(s): Arunava Majumdar
This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.
MCW07 Modeling Molecule-Assisted Transport in Nanotransistors
06 Nov 2007 | Online Presentations | Contributor(s): Kamil Walczak
Molecular electronics faces many problems in practical device implementation, due to difficulties with fabrication and gate-ability. In these devices, molecules act as the main conducting channel. One could imagine alternate device structures where molecules act as quantum dots rather than...
MCW07 Impact of Porphyrin Functional Groups on InAs Gas Sensors
05 Nov 2007 | Online Presentations | Contributor(s): Michael Garcia
Porphyrin molecules are often used for sensor engineering to improve sensitivity and selectivity to specific analytes. It is important to understand how the porphyrin HOMO-LUMO levels deplete surface states during functionalization of solid state sensors. Additionally, the effect of...
Computing the Horribleness of Soft Condensed Matter
19 Oct 2007 | Online Presentations | Contributor(s): Eric Jakobsson
A great triumph of computer simulations 40 years ago was to make the liquid state of matter understandable in terms of physical interactions between individual molecules. Prior to the first simulations of liquid argon and liquid water in the 1960's, there was no quantitatively rigorous molecular...
Energy-level Alignment of Aryl Thiols Chemisorbed on Metal Surfaces: Implications for Molecular Electronic Junctions
27 Sep 2007 | Online Presentations | Contributor(s): Roger D. van Zee
Charge-transport through the interface is a key part of the behavior of any electronic junction. One interface property important to molecular-electronic junctions is the energetic mismatch between the conductive levels of the molecule and the Fermi level of the contact material. This seminar...
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 Conductance Switching in Fluorene/TiO2 Molecular Heterojunctions
13 Sep 2007 | Online Presentations | Contributor(s): Richard L. McCreery
Molecular junctions consisting of a monolayer of fluorene and 10 nm of TiO2 between conducting contacts exhibit a memory effect upon positive polarization of the of the TiO2 for a few milliseconds. The junction conductance increases for a period of several minutes, but can be “erased” by a...
MCW07 Molecular Electronics and the Bottom-up View of Electronic Conduction
12 Sep 2007 | Online Presentations | Contributor(s): Supriyo Datta
Molecular electronics is commonly associated with the bottom-up approach to nanofabrication. My objective in this talk is to point out how it also leads to a bottom-up view of electronic conduction completely different from the standard top-down approach that starts from large conductors and...
MCW07 Silicon Based Nanopore Sensors for Detection of DNA Molecules
11 Sep 2007 | Online Presentations | Contributor(s): Samir Iqbal, Demir Akin, Rashid Bashir
Solid-state nanopores have emerged as possible candidates for next-generation DNA sequencing devices. In this talk, we will review our recent work in development of solid-state nanopore channels that are selective towards single strand DNA (ssDNA). Nanopores functionalized with a 'probe' of...