Tags: molecular orbital

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  1. Christopher Browne

    https://nanohub.org/members/95196

  2. Christian Emanuelsson

    https://nanohub.org/members/63662

  3. Facio

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    Downloads | 25 May 2008 | 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 include: (1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks. (2) Manual fragmentation for...

  4. Northwestern University Initiative for Teaching Nanoscience

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

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

  5. Theoretical Electron Density Visualizer

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

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

  6. UV/Vis Spectra simulator

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

    This tool computes molecular electronic spectra.

  7. CNDO/INDO

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

    Semi-empirical Molecular Orbital calculations.

  8. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

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    Teaching Materials | 13 Feb 2008 | 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 importance of the starting guess and how to find or generate good initial structures. We also briefly...

  9. Molecular Orbital Theory

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    Teaching Materials | 18 Dec 2006 | 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 presentation on molecular orbital theory for high school students.Abel Perez: I obtained my BS at Instituto...