Tags: semi-empirical methods

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  1. Optical and Thermodynamic Properties of Gold Metal Nanoparticles - Effect of Chemical Functionalization

    27 May 2021 | | Contributor(s):: Baudilio Tejerina, George C. Schatz, Marcelo Carignano

    This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with discrete molecular systems such as pyridine.

  2. William Ernesto Abarca

    Physics student at University of El Salvador, member of Prof. Dr. Carlos Rudamas Research Group focused in Optical Spectroscopy Applications. Working on theoretical calculations of molecules

    https://nanohub.org/members/56040

  3. Optical and thermodynamic properties of gold metal nanoparticles. Effect of chemical functionalization.

    PDF document: AuNanoParticles.pdf Objective This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical...

    https://nanohub.org/wiki/OpticalandthermodynamicpropertiesofgoldmetalnanoparticlesEffectofchemicalfunctionalization

  4. Band Structure Lab Demonstration: Bulk Strain

    12 Jun 2009 | | Contributor(s):: Gerhard Klimeck

    This video shows an electronic structure calculation of bulk Si using Band Structure Lab. Several powerful features of this tool are demonstrated.

  5. OMEN Nanowire Demonstration: Nanowire Simulation and Analysis

    11 Jun 2009 | | Contributor(s):: Gerhard Klimeck, Benjamin P Haley

    This video shows the simulation and analysis of a nanowire using OMEN Nanowire. Several powerful analytic features of this tool are demonstrated.

  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. Tutorial on Semi-empirical Band Structure Methods

    06 Jul 2008 | | Contributor(s):: Dragica Vasileska

    This tutorial explains in details the Empirical Pseudopotential Method for the electronic structure calculation, the tight-binding method and the k.p method. For more details on the Empirical Pseudopotential Method listen to the following presentation:Empirical Pseudopotential Method Described...

  8. CNDO/INDO

    09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.