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06 Dec 2018 | Contributor(s):: Dongsheng Wen, Alejandro Strachan
Calculate ground state energy of Helium atom with DFT.
Molecular Exploration Tool
01 Aug 2014 | | 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
15 May 2015 | | 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
04 Feb 2008 | | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
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.
13 May 2004 | | 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
01 Jul 2008 | | Contributor(s):: Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
30 Jan 2008 | | Contributor(s):: Kirk Bevan
Non-equilibrium Green's Function Density Functional Theory Simulator
UV/Vis Spectra simulator
04 Mar 2008 | | Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.
09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
MIT Atomic-Scale Modeling Toolkit
15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic-Scale Modeling
14 Feb 2006 | | Contributor(s):: Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules