QC-Lab

14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina

Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

https://nanohub.org/resources/qclab

Quantum Chemistry Part II

08 Jul 2004 | Online Presentations | Contributor(s): George C. Schatz

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.

https://nanohub.org/resources/500

Einstein/Bohr Debate and Quantum Computing

10 May 2005 | Online Presentations | Contributor(s): Karl Hess

This presentation deals with the Einstein/Bohr Debate and Quantum Computing.

https://nanohub.org/resources/384

Chemistry of Molecular Monolayers

09 Jul 2003 | Online Presentations | Contributor(s): David Allara

Chemistry of Molecular Monolayers

https://nanohub.org/resources/145

Quantum Chemistry Part I

08 Jul 2004 | Online Presentations | Contributor(s): Mark A. Ratner

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.

https://nanohub.org/resources/496

REBO Nanofluidics Exercise

10 May 2006 | Teaching Materials | Contributor(s): Susan Sinnott, Hetal Patel

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 …

https://nanohub.org/resources/1270

Contacting Molecules - Chemistry in Molecular Electronics

12 Apr 2004 | Online Presentations | Contributor(s): Ilona Kretzschmar

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. …

https://nanohub.org/resources/160