Description

Tools (1-13 of 13)

1. MIT Atomic-Scale Modeling Toolkit

   Tools | 15 Jan 2008 | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

   Tools for Atomic-Scale Modeling

2. DFT-LDA Helium

   Tools | 29 Nov 2018 | Contributor(s):: Dongsheng Wen, Alejandro Strachan

   Calculate ground state energy of Helium atom with DFT.

3. Molecular Exploration Tool

   Tools | 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.

4. ab initio simulations with ORCA

   Tools | 28 Jul 2015 | Contributor(s):: nicolas onofrio, Alejandro Strachan

   ab initio and density functional theory calculations dedicated to molecular systems

5. ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) equation

   Tools | 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.

6. nanoMATERIALS SeqQuest DFT

   Tools | 04 Feb 2008 | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

   DFT calculations of materials

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. ABINIT

   Tools | 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

9. Theoretical Electron Density Visualizer

   Tools | 01 Jul 2008 | Contributor(s):: Baudilio Tejerina

   TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

10. Matdcal

    Tools | 30 Jan 2008 | Contributor(s):: Kirk Bevan

    Non-equilibrium Green's Function Density Functional Theory Simulator

11. UV/Vis Spectra simulator

    Tools | 04 Mar 2008 | Contributor(s):: Baudilio Tejerina

    This tool computes molecular electronic spectra.

12. CNDO/INDO

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

    Semi-empirical Molecular Orbital calculations.

13. QC-Lab

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

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