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Tags: molecular orbital

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Teaching Materials

  • 10.0 Ranking Bonilla: Molecular Orbital Theory

    Molecular Orbital Theory

    Type Teaching Materials
    Contributor(s) Luis Emmanuel Bonilla
    Date 18 Dec. 2006
    Avg. Rating 0.0 out of 5 stars  (0)
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    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 ...

  • 10.0 Ranking Grossman: Computational Nanoscience, Lecture ...

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

    Type Teaching Materials
    Contributor(s) Jeffrey C Grossman, Elif Ertekin
    Date 13 Feb. 2008
    Avg. Rating 5.0 out of 5 stars  (1)
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    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 ...

Downloads

  • 5.7 Ranking Suenaga: Facio

    Facio

    Type Downloads
    Contributor(s) Masahiko Suenaga
    Date 27 May. 2008
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    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 ...

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