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09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
24 Jul 2006 | | Contributor(s):: Eric Darve, Artit Wangperawong, Kazutora Hayashida
Study hydrophobicity and how Lennard Jones particles cluster in a polar solvent
nano-Materials Simulation Toolkit
08 Aug 2006 | | Contributor(s):: Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri
Molecular Dynamics simulations of nano-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.
14 Feb 2006 | | Contributor(s):: Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules
24 Jul 2006 | | 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
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.