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Tags: molecular orbital

Resources (1-7 of 7)

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

    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...

    http://nanohub.org/resources/4035

  2. 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...

    http://nanohub.org/resources/2116

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