Tags: chemistry

Resources (1-20 of 51)

  1. ABINIT: First-Time User Guide

    09 Jun 2009 | | Contributor(s):: Benjamin P Haley

    This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

  2. Chemistry of Molecular Monolayers

    09 Jul 2003 | | Contributor(s)::

    Chemistry of Molecular Monolayers

  3. CHM 696 Lecture 10: Supramolecular Chemistry of Metal Nanoparticles

    07 Mar 2011 | | Contributor(s):: Alexander Wei

  4. CHM 696 Lecture 14: Semiconductor Nanoparticles, Nanorods, and Nanowires: Properties and Applications I

    02 Jun 2011 | | Contributor(s):: Alexander Wei

  5. CHM 696 Lecture 15: Semiconductor Nanoparticles, Nanorods, and Nanowires: Properties and Applications II

    02 Jun 2011 | | Contributor(s):: Alexander Wei

  6. CHM 696 Lecture 16: Research Proposals, Grantwriting, and the Peer Review Process

    02 Jun 2011 | | Contributor(s):: Alexander Wei

  7. CHM 696 Lecture 1: Molecular Recognition of Non-Spherical Ions/Hydrogen Bonding

    22 Feb 2011 | | Contributor(s):: Alexander Wei

    Molecular recognition of non-spherical ions: cations, anions, and chiral molecules;Hydrogen Bonding in molecular recognition

  8. CHM 696 Lecture 2: Molecular Recognition of polar and Apolar Organic Molecules

    22 Feb 2011 | | Contributor(s):: Alexander Wei

    Molecular recognition of polar and apolar organic molecules;Catenanes and rotaxanes;p-p, p-cation, and dispersion forces;Enthalpy-entropy compensation.

  9. CHM 696 Lecture 3: Dispersion Forces/Enthalpy Entropy Compensation

    07 Mar 2011 | | Contributor(s):: Alexander Wei

  10. CHM 696 Lecture 4: Hydrogen Bonds and Other Directional Motifs/Encoded Self-Assembly

    07 Mar 2011 | | Contributor(s):: Alexander Wei

  11. CHM 696 Lecture 5: Encoded Self-Assembly/Metal-Ligand Coordination Complexes

    07 Mar 2011 | | Contributor(s):: Alexander Wei

  12. CHM 696 Lecture 6: Supramolecular Materials/Crystal Engineering and Metal-Organic Frameworks I

    07 Mar 2011 | | Contributor(s):: Alexander Wei

  13. CHM 696 Lecture 7: Supramolecular Materials/Crystal Engineering and Metal-Organic Frameworks II

    07 Mar 2011 | | Contributor(s):: Alexander Wei

  14. CHM 696 Lecture 8: Self-Assembled Monolayers/Supramolecular Surface Science I

    07 Mar 2011 | | Contributor(s):: Alexander Wei

  15. CHM 696 Lecture 9: Self-Assembled Monolayers/Supramolecular Surface Science II

    07 Mar 2011 | | Contributor(s):: Alexander Wei

  16. CHM 696: Supramolecular and Nanostructured Materials

    22 Feb 2011 | | Contributor(s):: Alexander Wei

  17. CNDO/INDO

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

    Semi-empirical Molecular Orbital calculations.

  18. Computational Chemistry: An Introduction to Molecular Dynamic Simulations

    08 Dec 2006 | | Contributor(s):: Shalayna Lair

    This module gives a brief overview of computational chemistry, a branch of chemistry concerned with theoretically determining properties of molecules. The fundamentals of how to conduct a computational project are discussed as well as the variety of different models that can be used. Because of...

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

    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...

  20. Contacting Molecules - Chemistry in Molecular Electronics

    12 Apr 2004 | | Contributor(s)::

    The study of the basic electron transport mechanism through molecular systems has been made accessible by fabrication techniques that create metallic contacts to a small number of organic molecules. In my talk, I will discuss some of the groundbreaking discoveries such as the measurement of the...