Tools (1-10 of 10)

1. Computational Catalysis with DFT

   Tools | 01 Aug 2018 | Contributor(s):: Kevin Greenman, Peilin Liao

   DFT tool for studying heterogeneous catalysis

2. DFT Material Properties Simulator

   Tools | 21 Jul 2015 | Contributor(s):: Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao, Robert Joseph Appleton

   Compute electronic and mechanical properties of materials from DFT calculations with 1-Click

3. Carrier Concentration

   Tools | 13 Jun 2012 | Contributor(s):: Stephanie Michelle Sanchez, Ivan Santos, Stella Quinones

   Calculate the carrier concentration for a semiconductor material as a function of doping and temperature.

4. TRANSpull: computes pulling coupled to transport properties of single molecules.

   Tools | 27 Jul 2011 | Contributor(s):: Jason Hutcheson, Ignacio Franco, Renaud Nicolas, Marcelo Carignano, Mark Ratner, George C. Schatz

   Calculates the electronic transport properties of single molecules as they are mechanically elongated.

5. SIESTA

   Tools | 05 Mar 2008 | Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, daniel richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton

   Use SIESTA to perform electronic structure calculations

6. Thermoelectric Power Factor Calculator for Nanocrystalline Composites

   Tools | 18 Oct 2008 | Contributor(s):: Terence Musho, Greg Walker

   Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using Non-Equilibrium Green's Functions

7. Periodic Potential Lab

   Tools | 19 Jan 2008 | Contributor(s):: Abhijeet Paul, Junzhe Geng, Gerhard Klimeck

   Solve the time independent schrodinger eqn. for arbitrary periodic potentials

8. StrainBands

   Tools | 15 Jun 2007 | Contributor(s):: Joe Ringgenberg, Joydeep Bhattacharjee, Jeffrey B. Neaton, Jeffrey C Grossman, Eric Schwegler

   Explore the influence of strain on first-principles bandstructures of semiconductors.

9. CNTbands

   Tools | 14 Dec 2006 | Contributor(s):: Gyungseon Seol, Youngki Yoon, James K Fodor, Jing Guo, Akira Matsudaira, Diego Kienle, Gengchiau Liang, Gerhard Klimeck, Mark Lundstrom, Ahmed Ibrahim Saeed

   This tool simulates E-k and DOS of CNTs and graphene nanoribbons.

10. CNTphonons

    Tools | 30 May 2006 | Contributor(s):: Marcelo Kuroda, Salvador Barraza-Lopez, J. P. Leburton

    Calculates the phonon band structure of carbon nanotubes using the force constant method.