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CHM 696 Lecture 3: Dispersion Forces/Enthalpy Entropy Compensation
10 Mar 2011 | | Contributor(s):: Alexander Wei
CHM 696: Supramolecular and Nanostructured Materials
22 Feb 2011 | | Contributor(s):: Alexander Wei
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 1: Molecular Recognition of Non-Spherical Ions/Hydrogen Bonding
Molecular recognition of non-spherical ions: cations, anions, and chiral molecules;Hydrogen Bonding in molecular recognition
How Chemistry Records the History of People and Products
23 Sep 2010 | | Contributor(s):: Gabriel Bowen
I know what you did last summer... and where you were and what you ate and what you drank.
Nano*High: From Atoms to Electricity: An Introduction to Nuclear Power, Its Promise and Challenge
out of 5 stars
02 Feb 2010 | | Contributor(s):: Brian D. Wirth
Lawrence Berkeley National Laboratory Nano*High. Professor Brian Wirth from the UC Berkeley Dept. of Nuclear Engineering presents the basics of nuclear science, and discusses the technological challenges involved in generating nuclear power and dealing safely with the by-products.
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...
Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
06 May 2009 | | Contributor(s):: Baudilio Tejerina, George C. Schatz
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the...
How Chemical Engineers Will Save the World
26 Mar 2009 | | Contributor(s):: William F. Banholzer
The world is facing massive challenges brought on by population growth, economic meltdowns, and environmental constraints. Scientific solutions are needed now more than ever. In this seminar, an overview of certain mega trends is presented – emphasizing how the skills possessed by chemical...
nano-Materials Simulation Toolkit Quick Demo
18 Oct 2008 | | Contributor(s):: Alejandro Strachan
Demonstraton of the nanoHUB tool "nano-Materials Simulation Toolkit."
Northwestern University Initiative for Teaching Nanoscience
12 Aug 2008 | | Contributor(s):: Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
Theoretical Electron Density Visualizer
01 Jul 2008 | | Contributor(s):: Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
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...
Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
31 Jan 2008 | | Contributor(s):: Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...
Introduction to and Advances in Self-Healing Polymers
14 Jun 2007 | | Contributor(s):: Gerald O. Wilson
The presenter briefly introduces the topic of Self-Healing Polymer research and continues to give a Survey of Ruthenium Metathesis Catalysts for Ring Opening Metathesis Polymerization-Based Self-Healing ApplicationsGerald O. Wilson is a Ph.D. Candidate in the Department of Materials Science...
Simple Harmonic Oscillator
15 Feb 2007 | | Contributor(s):: Heng Li
One of the most important model systems in quantum mechanics because a wide variaty of physical situations can be reduced to it either exactly or approximately. In particular, a system near an equilibrium configuration can often be described in terms of one or more harmonic oscillators....
Particle in a Box
The particle in a box (or the infinite potential well) is a simple idealized system that is completely solved within quantun mechanics. The infinite potential well is a finite sized region in space (the box) with an infinite potential at its boundaries ( the wells). A particle experiences no...
24 Jul 2006 | | Contributor(s):: Eric Darve, Artit Wangperawong, Kazutora Hayashida
Study hydrophobicity and how Lennard Jones particles cluster in a polar solvent
Molecular Orbital Theory
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...