Tags: computational chemistry

Resources (21-28 of 28)

  1. 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

  2. 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

  3. 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

  4. 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

  5. MCW07 Modeling Charging-based Switching in Molecular Transport Junctions

    05 Sep 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

  6. The basics of quantum Monte Carlo

    18 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

  7. 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

  8. Molecular Workbench: An Interface to the Molecular World

    31 Aug 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