
MIT AtomicScale Modeling Toolkit
24 Jan 2008  Tools  Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for AtomicScale Modeling
http://nanohub.org/resources/ucb_compnano

Finite Size Scaling and Quantum Criticality
02 Jan 2008  Online Presentations  Contributor(s): Sabre Kais
In statistical mechanics, the finite size scaling method provides a systematic way to extrapolate information about criticality obtained from a finite system to the thermodynamic limit. For...
http://nanohub.org/resources/3526

Excellence in Computer Simulation: Computational Materials
20 Dec 2007  Online Presentations  Contributor(s): Eric Schwegler
This presentation was one of 13 presentations in the oneday forum,
"Excellence in Computer Simulation," which brought together a broad
set of experts to reflect on the future of...
http://nanohub.org/resources/3721

Perspectives on Computational Quantum Chemistry
20 Dec 2007  Online Presentations  Contributor(s): Martin P. HeadGordon
This presentation was one of 13 presentations in the oneday forum,
"Excellence in Computer Simulation," which brought together a broad
set of experts to reflect on the future of...
http://nanohub.org/resources/3726

Computational Mathematics: Role, Impact, Challenges
20 Dec 2007  Online Presentations  Contributor(s): Juan C. Meza
This presentation was one of 13 presentations in the oneday forum,
"Excellence in Computer Simulation," which brought together a broad
set of experts to reflect on the future of...
http://nanohub.org/resources/3701

MCW07 Electronic Level Alignment at MetalMolecule Contacts with a GW Approach
05 Sep 2007  Online Presentations  Contributor(s): Jeffrey B. Neaton
Most recent theoretical studies of electron transport in singlemolecule junctions rely on a Landauer approach, simplified to treat electronelectron interactions at a meanfield level within...
http://nanohub.org/resources/3094

MCW07 Modeling Chargingbased Switching in Molecular Transport Junctions
05 Sep 2007  Online Presentations  Contributor(s): Sina Yeganeh, Misha Galperin, Mark A. Ratner
We will discuss several proposed explanations for the switching and negative differential resistance behavior seen in some molecular junctions. It is shown that a proposed polaron model is...
http://nanohub.org/resources/3076

Finite Size Scaling and Quantum Criticality
09 May 2007  Online Presentations  Contributor(s): Sabre Kais
The study of quantum phase transitions, which are driven by quantum
fluctuations as a consequence of Heisenberg's uncertainty principle,
continues to be of increasing interest in the fields...
http://nanohub.org/resources/2663

Renormalization Group Theories of Strongly Interacting Electronic Structure
20 Apr 2007  Online Presentations  Contributor(s): Garnet Chan, NCN SLC@Northwestern
Our work is in the area of the electronic structure and dynamics of complex processes. We engage in developing new and more powerful theoretical techniques which enable us to describe strong...
http://nanohub.org/resources/2616

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...
http://nanohub.org/resources/2088

QCLab
14 Feb 2006  Tools  Contributor(s): Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules
http://nanohub.org/resources/qclab

Baudilio Tejerina
Since November 2004, Baudilio Tejerina manages the computer facilities of the Theory Group in the Department of Chemistry at Northwestern University. After receiving his PhD in Physical Chemistry...
http://nanohub.org/members/8744