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Tags: chemistry

Tools (1-7 of 7)

  1. Northwestern University Initiative for Teaching Nanoscience

    12 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina

    This package allows users to study and analyze of molecular properties using various electronic structure methods.

  2. Theoretical Electron Density Visualizer

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

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


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

    Semi-empirical Molecular Orbital calculations.

  4. Hydrophobicity Lab

    24 Jul 2006 | Tools | Contributor(s): Eric F Darve, Artit Wangperawong, Kazutora Hayashida

    Study hydrophobicity and how Lennard Jones particles cluster in a polar solvent

  5. REBO

    24 Jul 2006 | Tools | Contributor(s): Wen-Dung Hsu, SeongJun Heo, Jing Xu, Susan Sinnott

    Reactive Empirical Bond-Order (REBO) potential is a many-body expression optimized for modeling covalently bonded materials, such as carbon and silicon, in large-scale atomistic simulations

  6. nano-Materials Simulation Toolkit

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

    Molecular Dynamics simulations of nano-materials

  7. 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, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.