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Tags: computational chemistry

All Categories (21-36 of 36)

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

    31 Jan 2008 | Online Presentations | Contributor(s): Barry D. Dunietz

    https://nanohub.org/resources/3945

  2. Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

    31 Jan 2008 | Online Presentations | Contributor(s): Oleg Prezhdo

    Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing...

    https://nanohub.org/resources/3951

  3. MIT Atomic Scale Modeling Toolkit

    15 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley

    Tools for Atomic Scale Modeling

    https://nanohub.org/resources/ucb_compnano

  4. Perspectives on Computational Quantum Chemistry

    20 Dec 2007 | Online Presentations | Contributor(s): Martin P. Head-Gordon

    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...

    https://nanohub.org/resources/3726

  5. Session 4: Discussion

    20 Dec 2007 | Online Presentations

    Discussion led by Mark Allendorf, Sandia National Laboratory.

    https://nanohub.org/resources/3737

  6. Computational Mathematics: Role, Impact, Challenges

    20 Dec 2007 | Online Presentations | Contributor(s): Juan C. Meza

    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...

    https://nanohub.org/resources/3701

  7. Excellence in Computer Simulation

    19 Dec 2007 | Workshops | Contributor(s): Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman

    Computational science is frequently labeled as a third branch of science - equal in standing with theory and experiment, and computational engineering is now an essential component of technology...

    https://nanohub.org/resources/3617

  8. MCW07 Electronic Level Alignment at Metal-Molecule Contacts with a GW Approach

    05 Sep 2007 | Online Presentations | Contributor(s): Jeffrey B. Neaton

    Most recent theoretical studies of electron transport in single-molecule junctions rely on a Landauer approach, simplified to treat electron-electron interactions at a mean-field level within...

    https://nanohub.org/resources/3094

  9. 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...

    https://nanohub.org/resources/3076

  10. Nahil Sobh

    Nahil Sobh is the site-lead of NCN at the University of Illinois. He received a Ph.D. in Applied Mathematics in 1990, and a Ph.D. in Solid Mechanics/Structures/Civil Engineering in 1987 both from...

    https://nanohub.org/members/22330

  11. The basics of quantum Monte Carlo

    15 Jun 2007 | Online Presentations | Contributor(s): Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton

    Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat...

    https://nanohub.org/resources/2816

  12. From Research to Learning in Chemistry through Visualization and Computation

    17 May 2007 | Online Presentations | Contributor(s): Eric Jakobsson

    Modern chemistry research and high school chemistry education are separated by institutional and geographical boundaries. As such, much of secondary chemistry education is still based on the...

    https://nanohub.org/resources/2725

  13. Finite Size Scaling and Quantum Criticality

    09 May 2007 | Online Presentations | Contributor(s): Sabre Kais

    The study of quantum phase transitions, which are driven by quantum fluctuations as a consequence of Heisenberg's uncertainty principle, continues to be of increasing interest in the fields...

    https://nanohub.org/resources/2663

  14. Molecular Workbench: An Interface to the Molecular World

    25 Jun 2006 | Downloads | Contributor(s): Charles Xie

    The Molecular Workbench software is a free, open-source modeling and authoring program specifically designed for use in science education. Powered by a set of real-time molecular simulation...

    https://nanohub.org/resources/1592

  15. Edmund Moses Ndip

    https://nanohub.org/members/14341

  16. Baudilio Tejerina

    Since November 2004, Baudilio Tejerina manages the computer facilities of the Theory Group in the Department of Chemistry at Northwestern University. After receiving his PhD in Physical Chemistry...

    https://nanohub.org/members/8744

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