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0.0 out of 5 stars
25 May 2008 | Downloads | Contributor(s): Masahiko Suenaga
Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian).
It is a GUI for FMO (Fragment MO) calculation. Selected features...
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.
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.
UV/Vis Spectra simulator
04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
5.0 out of 5 stars
13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the...
Molecular Orbital Theory
18 Dec 2006 | Teaching Materials | Contributor(s): Luis Emmanuel Bonilla
This is the seventh contribution from the students in the University of Texas at El Paso Molecular Electronics course given in the fall of 2006.
Luis Bonilla and Abel Perez have designed a...