
Exploring Electron Transfer with Density Functional Theory
11 Jun 2006  Online Presentations  Contributor(s): Troy Van Voorhis
This talk will highlight several illustrative applications of constrained density functional
theory (DFT) to electron transfer dynamics in electronic materials. The kinetics of these
reactions...
http://nanohub.org/resources/1566

Vector Free Energy Calculation with Adaptive Biasing Force
18 Jun 2006  Online Presentations  Contributor(s): Eric F Darve
This presentation discusses recent numerical methods to calculate the
free energy as a function of a reaction coordinate for biomolecules.
Free energy is often called potential of mean force...
http://nanohub.org/resources/1589

Numerical Analysis
02 Jun 2006  Online Presentations  Contributor(s): Dragica Vasileska
http://nanohub.org/resources/1510

Molecular Dynamics Simulations with the SecondGeneration Reactive Empirical Bond Order (REBO) Potential
02 Apr 2006  Online Presentations  Contributor(s): WenDung Hsu, Susan Sinnott
In this presentation, the molecular dynamics (MD) simulation will be introduced first. The applications of MD simulation, the procedure of MD simulation and some speedup methods in MD simulation...
http://nanohub.org/resources/1165

Exploring New Channel Materials for Nanoscale CMOS
21 May 2006  Papers  Contributor(s): Anisur Rahman
The improved transport properties of new channel materials, such as Ge and IIIV semiconductors, along with new device designs, such as dual gate, tri gate or FinFETs, are expected to enhance the...
http://nanohub.org/resources/1315

Device Physics and Simulation of Silicon Nanowire Transistors
20 May 2006  Papers  Contributor(s): Jing Wang
As the conventional silicon metaloxidesemiconductor fieldeffect transistor (MOSFET) approaches its scaling limits, many novel device structures are being extensively explored. Among them, the...
http://nanohub.org/resources/1313

First PrinciplesBased Modeling of materials: Towards Computational Materials Design
20 Apr 2006  Online Presentations  Contributor(s): Alejandro Strachan
Molecular dynamics (MD) simulations with accurate, first principlesbased interatomic potentials is a powerful tool to uncover and characterize the molecularlevel mechanisms that govern the...
http://nanohub.org/resources/1239

The Long and Short of Pickup Stick Transistors: A Promising Technology for Nano and MacroElectronics
11 Apr 2006  Online Presentations  Contributor(s): Muhammad A. Alam
In recent years, there has been enormous interest in the emerging field of largearea macroelectronics, and fabricating thinfilm transistors on flexible substrates. This talk will cover recent...
http://nanohub.org/resources/1214

Tutorial on Using MicelleMD
05 Apr 2006  Online Presentations  Contributor(s): Patrick Chiu, Kunal Shah, Susan Sinnott
This is a tutorial using MicelleMD. This includes the main
capabilities, computation procedure, with format of files
generated, and the simulation setup, which includes the material
models...
http://nanohub.org/resources/1193

Mechanical Properties of Surfactant Aggregates at WaterSolid Interfaces
05 Apr 2006  Online Presentations  Contributor(s): Patrick Chiu, Kunal Shah, Susan Sinnott
This is a talk on the mechanical properties of surfactant
aggregates at watersolid interfaces using MicelleMD. This
includes silica indentations of micelles with comparison to
experimental...
http://nanohub.org/resources/1192

Thermal Microsystems for OnChip Thermal Engineering
04 Apr 2006  Online Presentations  Contributor(s): Suresh V. Garimella
Electrothermal codesign at the micro and nanoscales is critical for
achieving desired performance and reliability in microelectronic circuits.
Emerging thermal microsystems technologies...
http://nanohub.org/resources/1182

Molecular Transport Structures: Elastic Scattering, Vibronic Effects and Beyond
13 Feb 2006  Online Presentations  Contributor(s): Mark A. Ratner, Abraham Nitzan, Misha Galperin
Current experimental efforts are clarifying quite beautifully the nature of charge transport in socalled molecular junctions, in which a single molecule provides the channel for current flow...
http://nanohub.org/resources/1018

A Primer on Semiconductor Device Simulation
23 Jan 2006  Online Presentations  Contributor(s): Mark Lundstrom
Computer simulation is now an essential tool for the research and development of semiconductor processes and devices, but to use a simulation
tool intelligently, one must know what's "under the...
http://nanohub.org/resources/980

NanoScale Device Simulations Using PROPHETPart II: PDE Systems
20 Jan 2006  Online Presentations  Contributor(s): Yang Liu, Robert Dutton
Part II uses examples to
illustrate how to build userdefined PDE systems in PROPHET.
http://nanohub.org/resources/975

NanoScale Device Simulations Using PROPHETPart I: Basics
20 Jan 2006  Online Presentations  Contributor(s): Yang Liu, Robert Dutton
Part I covers the basics of PROPHET,
including the setup of simulation structures and parameters based on
predefined PDE systems.
http://nanohub.org/resources/974

NanoScale Device Simulations Using PROPHET
20 Jan 2006  Online Presentations  Contributor(s): Yang Liu, Robert Dutton
These two lectures are aimed to give a practical guide to the use of a
general device simulator
(PROPHET) available on nanoHUB. PROPHET
is a partial differential equation (PDE) solver that...
http://nanohub.org/resources/973

Hierarchical Physical Models for Analysis of Electrostatic Nanoelectromechanical Systems (NEMS)
05 Jan 2006  Online Presentations  Contributor(s): Narayan Aluru
This talk will introduce hierarchical physical models and efficient
computational techniques for coupled analysis of electrical,
mechanical and van der Waals energy domains encountered in...
http://nanohub.org/resources/850

Quantum Corrections for Monte Carlo Simulation
05 Jan 2006  Online Presentations  Contributor(s): Umberto Ravaioli
Size quantization is an important effect in modern scaled devices. Due to the cost and limitations of available full quantum approaches, it is appealing to extend semiclassical simulators by...
http://nanohub.org/resources/847

VolQD: Graphics Hardware Accelerated Interactive Visual Analytics of Multimillion Atom Nanoelectronics Simulations
13 Dec 2005  Online Presentations  Contributor(s): Wei Qiao
In this work we present a hardwareaccelerated direct volume rendering
system for visualizing multivariate wave functions in semiconducting
quantum dot (QD) simulations. The simulation...
http://nanohub.org/resources/789

First Principlesbased Atomistic and Mesoscale Modeling of Materials
01 Dec 2005  Online Presentations  Contributor(s): Alejandro Strachan
This tutorial will describe some of the most powerful and widely used techniques for materials modeling including i) first principles quantum mechanics (QM), ii) largescale molecular dynamics...
http://nanohub.org/resources/434