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CHM 696 Lecture 2: Molecular Recognition of polar and Apolar Organic Molecules
22 Feb 2011 | Online Presentations | Contributor(s): Alexander Wei
Molecular recognition of polar and apolar organic molecules;
Catenanes and rotaxanes;
p-p, p-cation, and dispersion forces;
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 | Online Presentations | 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
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02 Feb 2010 | Online Presentations | 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...
ABINIT: First-Time User Guide
09 Jun 2009 | Teaching Materials | 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...
Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
06 May 2009 | Teaching Materials | 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...
How Chemical Engineers Will Save the World
26 Mar 2009 | Online Presentations | 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...
nano-Materials Simulation Toolkit Quick Demo
18 Oct 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Demonstraton of the nanoHUB tool "nano-Materials Simulation Toolkit."
Northwestern University Initiative for Teaching Nanoscience
20 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
Theoretical Electron Density Visualizer
07 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
29 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
5.0 out of 5 stars
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...
Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
01 Feb 2008 | Online Presentations | 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...
Introduction to and Advances in Self-Healing Polymers
22 Jun 2007 | Online Presentations | 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...
Simple Harmonic Oscillator
23 Feb 2007 | Online Presentations | 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...
Particle in a Box
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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...
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29 Jan 2007 | Tools | Contributor(s): Eric F Darve, Artit Wangperawong, Kazutora Hayashida
Study hydrophobicity and how Lennard Jones particles cluster in a polar solvent
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...
Computational Chemistry: An Introduction to Molecular Dynamic Simulations
13 Dec 2006 | Teaching Materials | 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...
4.0 out of 5 stars
02 Oct 2006 | Tools | Contributor(s): Wen-Dung Hsu, SeongJun Heo, Jing Xu, Susan Sinnott
Reactive Empirical Bond-Order (REBO) potential is a many-body expression optimized for modeling covalently bonded materials, such as carbon and silicon, in large-scale atomistic simulations