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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...
Chemistry of Molecular Monolayers
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09 Jul 2003 | | Contributor(s)::
Chemistry of Molecular Monolayers
CHM 696 Lecture 10: Supramolecular Chemistry of Metal Nanoparticles
07 Mar 2011 | | Contributor(s):: Alexander Wei
CHM 696 Lecture 14: Semiconductor Nanoparticles, Nanorods, and Nanowires: Properties and Applications I
02 Jun 2011 | | Contributor(s):: Alexander Wei
CHM 696 Lecture 15: Semiconductor Nanoparticles, Nanorods, and Nanowires: Properties and Applications II
CHM 696 Lecture 16: Research Proposals, Grantwriting, and the Peer Review Process
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
CHM 696 Lecture 2: Molecular Recognition of polar and Apolar Organic Molecules
Molecular recognition of polar and apolar organic molecules;Catenanes and rotaxanes;p-p, p-cation, and dispersion forces;Enthalpy-entropy compensation.
CHM 696 Lecture 3: Dispersion Forces/Enthalpy Entropy Compensation
CHM 696 Lecture 4: Hydrogen Bonds and Other Directional Motifs/Encoded Self-Assembly
CHM 696 Lecture 5: Encoded Self-Assembly/Metal-Ligand Coordination Complexes
CHM 696 Lecture 6: Supramolecular Materials/Crystal Engineering and Metal-Organic Frameworks I
CHM 696 Lecture 7: Supramolecular Materials/Crystal Engineering and Metal-Organic Frameworks II
CHM 696 Lecture 8: Self-Assembled Monolayers/Supramolecular Surface Science I
CHM 696 Lecture 9: Self-Assembled Monolayers/Supramolecular Surface Science II
CHM 696: Supramolecular and Nanostructured Materials
09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
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...
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...
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...