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  1. molecularelectronics x
  1. Coordinate file of xylyl molecule

    08 Feb 2013 | Teaching Materials | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    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.

  2. Chemically Enhanced Carbon-Based Nanomaterials and Devices

    09 Nov 2010 | Online Presentations | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    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...

  3. ABINIT: First-Time User Guide

    09 Jun 2009 | Teaching Materials | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    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...

  4. MCW07 Exploring Trends in Conductance for Well-Defined Single Molecule Circuits

    04 Apr 2009 | Online Presentations | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    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...

  5. Northwestern University Initiative for Teaching Nanoscience

    29 Nov -0001 | Tools | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    This package allows users to study and analyze of molecular properties using various electronic structure methods.

  6. Theoretical Electron Density Visualizer

    29 Nov -0001 | Tools | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

  7. Theoretical Electron Density Visualizer

    29 Nov -0001 | Tools | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

  8. UV/Vis Spectra simulator

    29 Nov -0001 | Tools | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    This tool computes molecular electronic spectra.

  9. UV/Vis Spectra simulator

    29 Nov -0001 | Tools | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    This tool computes molecular electronic spectra.

  10. UV/Vis Spectra simulator

    29 Nov -0001 | Tools | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    This tool computes molecular electronic spectra.

  11. UV/Vis Spectra simulator

    29 Nov -0001 | Tools | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    This tool computes molecular electronic spectra.

  12. CNDO/INDO

    29 Nov -0001 | Tools | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    Semi-empirical Molecular Orbital calculations.

  13. CNDO/INDO

    29 Nov -0001 | Tools | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    Semi-empirical Molecular Orbital calculations.

  14. MCW07 A Quantum Open Systems Approach to Molecular-Scale Devices

    25 Feb 2008 | Online Presentations | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    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...

  15. MCW07 Physics of Contact Induced Current Asymmetry in Transport Through Molecules

    25 Feb 2008 | Online Presentations | Contributor(s): Ferdows Zahid, Magnus Paulsson, 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...

  16. Exploring Physical and Chemical control of molecular conductance: A computational study

    29 Nov -0001 | Online Presentations | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

  17. An Experimentalists’ Perspective

    19 Dec 2007 | Online Presentations | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    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.

  18. MCW07 Modeling Molecule-Assisted Transport in Nanotransistors

    06 Nov 2007 | Online Presentations | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    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...

  19. MCW07 Impact of Porphyrin Functional Groups on InAs Gas Sensors

    05 Nov 2007 | Online Presentations | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    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...

  20. MCW07 Impact of Porphyrin Functional Groups on InAs Gas Sensors

    05 Nov 2007 | Online Presentations | Contributor(s): Ferdows Zahid, Magnus Paulsson, Avik Ghosh, Supriyo Datta

    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...