All Categories (1-9 of 9)

1. Chemical and Physical Properties of Endohedrally Doped Nanodiamonds

   Teaching Materials | 09 Nov 2022 | Contributor(s):: Tomekia Simeon

   The semiempirical electronic structure Parametric Method 3 (PM3) at the nanoHUB.org website is introduced to the student in this assignment. In particular, this semiempirical method is applied to study dopant semiconductor materials intercalated in two types of nanodiamond (ND) complexes:...

2. Cadmium Selenide Synthesis, Characterization and Modeling

   Teaching Materials | 22 Oct 2021 | Contributor(s):: Shelby Hatch, Evan R. Trivedi, Baudilio Tejerina, George C. Schatz

   This is a combined experiment/computational lab in which cadmium selenide quantum dot nanoparticles are synthesized, their spectra are studied, and the results are modeling using the CNDO/INDO semiempirical electronic structure code. Synthesis and Size Dependent Properties of CdSe Quantum...

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

   Teaching Materials | 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.

4. 

   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

5. Band Structure Lab Demonstration: Bulk Strain

   Animations | 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.

6. OMEN Nanowire Demonstration: Nanowire Simulation and Analysis

   Animations | 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.

7. Northwestern University Initiative for Teaching Nanoscience

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

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

8. Tutorial on Semi-empirical Band Structure Methods

   0.0 out of 5 stars 

   Teaching Materials | 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...

9. CNDO/INDO

   4.0 out of 5 stars 

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

   Semi-empirical Molecular Orbital calculations.