Tags: computational chemistry

Resources (21-31 of 31)

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

    05 Sep 2007 | | 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 density functional theory (DFT). While this framework has proven relatively accurate for certain...

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

    23 Aug 2007 | | Contributor(s):: Sina Yeganeh, , Mark 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...

  3. MIT Atomic-Scale Modeling Toolkit

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

    Tools for Atomic-Scale Modeling

  4. Molecular Modeling and Electronic Structure Calculations

    28 Apr 2017 | | Contributor(s):: George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

    This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool can...

  5. Molecular Workbench: An Interface to the Molecular World

    25 Jun 2006 | | 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 engines that compute and visualize the motion of particles interacting through force fields, in both 2D...

  6. Northwestern University Initiative for Teaching Nanoscience

    12 Aug 2008 | | Contributor(s):: Baudilio Tejerina

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

  7. Perspectives on Computational Quantum Chemistry

    20 Dec 2007 | | 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 computational science and engineering.

  8. The basics of quantum Monte Carlo

    15 Jun 2007 | | 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 familiar with quantum mechanics. The discussion is mostly conceptual.Lucas Wagner is a postdoctoral...

  9. Theoretical Electron Density Visualizer

    01 Jul 2008 | | Contributor(s):: Baudilio Tejerina

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

  10. UV/Vis Spectra simulator

    04 Mar 2008 | | Contributor(s):: Baudilio Tejerina

    This tool computes molecular electronic spectra.

  11. [Illinois] PHYS466 2013: Atomic Scale Simulations

    03 Feb 2013 | | Contributor(s):: David M. Ceperley

    Application of Monte Carlo and Molecular Dynamics techniques in primarily classical simulations to understand and predict properties of microscopic systems in materials science, physics, biology, and chemistry. Numerical algorithms, connections between simulation results and real properties of...