Simulations Tools that connect to the Rice cluster will be inoperable due to system upgrades from Tuesday, May 29th, 2018, 8:00am ET to Wednesday May 30, 2018, 5:00pm ET. We apologize for any inconvenience.
Find information on common issues.
Ask questions and find answers from other users.
Suggest a new site feature or improvement.
Check on status of your tickets.
Computational Chemistry: An Introduction to Molecular Dynamic Simulations
out of 5 stars
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...
24 Jul 2006 | | 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
Molecular Workbench: An Interface to the Molecular World
25 Jun 2006 | | Contributor(s):: Charles Xie
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...
nano-Materials Simulation Toolkit
08 Aug 2006 | | Contributor(s):: Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri
Molecular Dynamics simulations of nano-materials
Teaching approaches for including nanotechnology and other current topics in the undergraduate curriculum: Context, inquiry and authentic science practice
02 May 2006 |
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...
14 Feb 2006 | | Contributor(s):: Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules
Quantum Chemistry Part II
08 Jul 2004 | | Contributor(s):: George C. Schatz
This tutorial will provide an overview of electronic structure calculations from achemist's perspective. This will include a review of the basic electronic structuretheories.
Chemistry of Molecular Monolayers
09 Jul 2003 |
Chemistry of Molecular Monolayers
Quantum Chemistry Part I
08 Jul 2004 | | Contributor(s):: Mark Ratner
REBO Nanofluidics Exercise
10 May 2006 | | Contributor(s):: Susan Sinnott, Hetal Patel
Nanofluidics exercise showing the variation of energy and positionof methane and butane molecules flowing through an opened carbonnanotube as the system temperature and the length of the nanotubeare varied.
Contacting Molecules - Chemistry in Molecular Electronics
12 Apr 2004 |
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...