Polymer Modeler

28 Jun 2010 | Tools | Contributor(s): Benjamin P Haley, Nate Wilson, Chunyu Li, Andrea Arguelles, Eugenio Jaramillo, Alejandro Strachan

Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties

http://nanohub.org/resources/polymod

Thermoelectric Power Factor Calculator for Superlattices

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

Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in 1D Superlattice Structures using Non-Equilibrium Green's Functions

http://nanohub.org/resources/slpf

Thermoelectric Power Factor Calculator for Nanocrystalline Composites

18 Oct 2008 | Tools | 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

http://nanohub.org/resources/nccpf

Virtual Kinetics of Materials Laboratory : Polycrystalline Growth and Coarsening

29 Jul 2008 | Tools | Contributor(s): Michael Waters, R. Edwin García, Alex Bartol

Simulates Growth, Impingement, and Coarsening of a Two Dimensional Polycrystal

http://nanohub.org/resources/vkmlpsgg

MD Simulation

31 Mar 2008 | Tools | Contributor(s): Sanket S Mahajan, Ganesh Subbarayan, Xufeng Wang

Code to perform Molecular Dynamics (MD) Simulations

http://nanohub.org/resources/mdsim

Low Field Mobility

28 Mar 2007 | Tools | Contributor(s): Mohamed Mohamed, Anjali Bharthuar, Umberto Ravaioli

Calculates low field electron mobility in III-V semiconductors using Rode's Method

http://nanohub.org/resources/lfmobility

CNDO/INDO

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

Semi-empirical Molecular Orbital calculations.

http://nanohub.org/resources/CNDO

StrainBands

15 Jun 2007 | Tools | 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.

http://nanohub.org/resources/strainbands

CNTbands

14 Dec 2006 | Tools | 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.

http://nanohub.org/resources/cntbands-ext

nano-Materials Simulation Toolkit

08 Aug 2006 | Tools | Contributor(s): Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri

Molecular Dynamics simulations of nano-materials

http://nanohub.org/resources/matsimtk

SEST

16 Jun 2006 | Tools | Contributor(s): Gang Li, zhi tang, huijuan zhao, Narayan Aluru

Compute the strain effects on the thermal properties of bulk crystalline silicon

http://nanohub.org/resources/sest

CNTphonons

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

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

http://nanohub.org/resources/cntphonons

Band Structure Lab

19 May 2006 | Tools | Contributor(s): Abhijeet Paul, Mathieu Luisier, Neophytos Neophytou, Raseong Kim, Junzhe Geng, Michael McLennan, Mark Lundstrom, Gerhard Klimeck

Computes the electronic structure of various materials in the spatial configuration of bulk (infinitely periodic), quantum wells (confined in one dimension, infinitely periodic in 2 dimensions), and …

http://nanohub.org/resources/bandstrlab

QC-Lab

14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina

Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

http://nanohub.org/resources/qclab

Quantum Dot Lab

12 Nov 2005 | Tools | Contributor(s): Gerhard Klimeck, Lars Bjaalie, Sebastian Steiger, David Ebert, Tillmann Christoph Kubis, Matteo Mannino, Michael McLennan, Hong-Hyun Park, Michael Povolotskyi

Compute the eigenstates of a particle in a box of various shapes including domes and pyramids.

http://nanohub.org/resources/qdot

Resonant Tunneling Diode Simulator

10 Oct 2005 | Tools | Contributor(s): Michael McLennan

Simulate 1D resonant tunneling devices and other heterostructures via ballistic quantum transport

http://nanohub.org/resources/rtd

MSL Simulator

17 Jun 2005 | Tools | Contributor(s): Kyeongjae Cho

Easy-to-use interface for designing and analyzing electronic properties of different nano materials

http://nanohub.org/resources/msl