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Molecular Exploration Tool
10 Dec 2015 | Tools | Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
The tool can display the molecule structures and run Lammps simulations.
ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) equation
11 Jun 2015 | Tools | Contributor(s): Alireza Faghaninia, Joel Ager (editor), Cynthia S Lo (editor)
ab initio electronic transport model to calculate low-field electrical mobility and Seebeck coefficient of semiconductors in Boltzmann transport framework.
nanoMATERIALS SeqQuest DFT
0.0 out of 5 stars
01 Feb 2010 | Tools | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
Northwestern University Initiative for Teaching Nanoscience
20 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
5.0 out of 5 stars
01 Aug 2008 | Tools | Contributor(s): Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck
Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface
Theoretical Electron Density Visualizer
07 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
05 May 2008 | Tools | Contributor(s): Kirk H. Bevan
Non-equilibrium Green's Function Density Functional Theory Simulator
UV/Vis Spectra simulator
15 Apr 2008 | Tools | Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
29 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
MIT Atomic Scale Modeling Toolkit
24 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic Scale Modeling
1.5 out of 5 stars
14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules