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.
E304 L4.1.2: Nanomaterials - Summary of Ionic and Covalent Bonding
16 Mar 2016 |
OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules
21 Feb 2015 | | Contributor(s):: Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to compute energy as a function of bond distance and extract the equilibrium bond distance and bond...
OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for...
Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of...