Tags: chemistry
Resources
Tools
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9.5 Ranking Strachan: nano-Materials Simulation Toolkit
nano-Materials Simulation Toolkit
Type Tools Contributor(s) Alejandro Strachan, Amritanshu Palaria Date 09 Aug. 2006 Avg. Rating (4) Rate this Molecular dynamics simulations and electronic structure of materials
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6.2 Ranking Hsu: REBO-MD
REBO-MD
Type Tools Contributor(s) Wen-Dung Hsu, SeongJun Heo, Jing Xu, Susan Sinnott Date 02 Oct. 2006 Avg. Rating (1) Rate this Molecular dynamics simulation code using Reactive Empirical Bond Order (REBO) potential
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5.8 Ranking Tejerina: CNDO/INDO
CNDO/INDO
Type Tools Contributor(s) Baudilio Tejerina, Jeff Reimers Date 29 Feb. 2008 Avg. Rating (0) Rate this Semi-empirical Molecular Orbital calculations.
- 4.9 Ranking Tejerina: Theoretical Electron Density ...
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4.6 Ranking Darve: Hydrophobicity Lab
Hydrophobicity Lab
Type Tools Contributor(s) Eric F Darve, Artit Wangperawong, Kazutora Hayashida Date 29 Jan. 2007 Avg. Rating (2) Rate this Study hydrophobicity and how Lennard Jones particles cluster in a polar solvent
- 2.8 Ranking Tejerina: QC-Lab
Online Presentations
- 7.6 Ranking Hess: Einstein/Bohr Debate and Quantum ...
- 6.1 Ranking Allara: Chemistry of Molecular Monolayers
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6.0 Ranking Ratner: Quantum Chemistry Part I
Quantum Chemistry Part I
Type Online Presentations Contributor(s) Mark A. Ratner Date 15 Feb. 2005 Avg. Rating (0) Rate this This tutorial will provide an overview of electronic structure calculations from a chemist's perspective. This will include a review of the basic electronic structure theories.
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5.9 Ranking Prezhdo: Dynamics on the Nanoscale: ...
Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
Type Online Presentations Contributor(s) Oleg Prezhdo, NCN SLC@Northwestern Date 01 Feb. 2008 Avg. Rating (0) Rate this 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 ...
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5.9 Ranking Schatz: Quantum Chemistry Part II
Quantum Chemistry Part II
Type Online Presentations Contributor(s) George C. Schatz Date 22 Nov. 2005 Avg. Rating (0) Rate this This tutorial will provide an overview of electronic structure calculations from a chemist's perspective. This will include a review of the basic electronic structure theories.
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5.8 Ranking Weaver: Teaching approaches for including ...
Teaching approaches for including nanotechnology and other current topics in the undergraduate curriculum: Context, inquiry and authentic science practice
Type Online Presentations Contributor(s) Gabriela C. Weaver Date 14 May. 2006 Avg. Rating (0) Rate this Topics in nanotechnology and nanoscience are unlikely to be found to any great extent in traditional instructional materials, including textbooks and laboratory manuals. While this may change in the future, it would be useful for today's undergraduate classroom to make use of teaching approaches ...
Teaching Materials
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10.0 Ranking Grossman: Computational Nanoscience, Lecture ...
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
Type Teaching Materials Contributor(s) Jeffrey C Grossman, Elif Ertekin Date 13 Feb. 2008 Avg. Rating (1) Rate this 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 ...
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9.4 Ranking Bonilla: Molecular Orbital Theory
Molecular Orbital Theory
Type Teaching Materials Contributor(s) Luis Emmanuel Bonilla Date 18 Dec. 2006 Avg. Rating (0) Rate this 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 ...
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8.7 Ranking Lair: Computational Chemistry: An ...
Computational Chemistry: An Introduction to Molecular Dynamic Simulations
Type Teaching Materials Contributor(s) Shalayna Lair Date 13 Dec. 2006 Avg. Rating (0) Rate this 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 ...
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0.0 Ranking Sinnott: REBO Nanofluidics Exercise
REBO Nanofluidics Exercise
Type Teaching Materials Contributor(s) Susan Sinnott, Hetal Patel Date 09 Jun. 2004 Avg. Rating (0) Rate this Nanofluidics exercise showing the variation of energy and position of methane and butane molecules flowing through an opened carbon nanotube as the system temperature and the length of the nanotube are varied.
Downloads
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10.0 Ranking Xie: Molecular Workbench: An Interface ...
Molecular Workbench: An Interface to the Molecular World
Type Downloads Contributor(s) Charles Xie Date 31 Aug. 2006 Avg. Rating (2) Rate this The Molecular Workbench software is a free, open-source modeling and authoring program specifically designed for use in science education. Powered by a set of real-time molecular simulation engines that compute and visualize the motion of particles interacting through force fields, in both 2D and ...
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