Chemistry of Transition Metal Alloy Nanoparticles with Desired Phase Properties

20 Jun 2011 | Online Presentations | Contributor(s): Lichang Wang

In this presentation, I will discuss the results of two alloy nanoparticles, PtAu and PtVFe. I will also present the synergetic results of unraveling PtVFe nanoparticles by coupling computational …

http://nanohub.org/resources/11434

ABINIT: First-Time User Guide

09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley

This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss …

http://nanohub.org/resources/6874

Energy and Nanoscience A More Perfect Union

29 Mar 2009 | Online Presentations | Contributor(s): Mark Ratner

Huge problems of energy and sustainability confront the science/engineering community, mankind, and our planet. The energy problem comes in many dimensions, including supply, demand, conservation, …

http://nanohub.org/resources/6554

Facio

25 May 2008 | Downloads | Contributor(s): Masahiko Suenaga

Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian). It is a GUI for FMO (Fragment MO) calculation. Selected features …

http://nanohub.org/resources/4628

Northwestern University Initiative for Teaching Nanoscience

12 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina

This package allows users to study and analyze of molecular properties using various electronic structure methods.

http://nanohub.org/resources/5223

Theoretical Electron Density Visualizer

01 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina

TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

http://nanohub.org/resources/4837

Ionic Selectivity in Channels: complex biology created by the balance of simple physics

05 Jun 2008 | Online Presentations | Contributor(s): Bob Eisenberg

An important class of biological molecules—proteins called ionic channels—conduct ions (like Na+ , K+ , Ca2+ , and Cl− ) through a narrow tunnel of fixed charge (‘doping’). Ionic channels …

http://nanohub.org/resources/4726

Dynamics of Quantum Fluids: Path integral and Semiclassical Methods

21 May 2008 | Online Presentations | Contributor(s): Nancy Makri

The interplay of many-body nonlinear interactions and quantum mechanical effects such as zero-point motion or identical particle exchange symmetries lead to intriguing phenomena in low-temperature …

http://nanohub.org/resources/4584

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

15 May 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond the …

http://nanohub.org/resources/4564

Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II

15 May 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

This is our second lecture in a series on Quantum Monte Carlo methods. We describe the Diffusion Monte Carlo approach here, in which the approximation to the solution is not restricted by choice of …

http://nanohub.org/resources/4566

Computational Nanoscience, Pop-Quiz

15 May 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

This quiz summarizes the most important concepts which have covered in class so far related to Molecular Dynamics, Classical Monte Carlo Methods, and Quantum Mechanical Methods.University of …

http://nanohub.org/resources/4568

Computational Nanoscience, Pop-Quiz Solutions

15 May 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

The solutions to the pop-quiz are given in this handout.University of California, Berkeley

http://nanohub.org/resources/4570

UV/Vis Spectra simulator

04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina

This tool computes molecular electronic spectra.

http://nanohub.org/resources/4130

Calculating Resonances Using a Complex Absorbing Potential

13 Mar 2008 | Online Presentations | Contributor(s): Robin Santra

The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a …

http://nanohub.org/resources/4143

CNDO/INDO

09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

Semi-empirical Molecular Orbital calculations.

http://nanohub.org/resources/3352

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the …

http://nanohub.org/resources/4035

Exploring Physical and Chemical control of molecular conductance: A computational study

31 Jan 2008 | Online Presentations | Contributor(s): Barry D. Dunietz

…

http://nanohub.org/resources/3945

Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

31 Jan 2008 | Online Presentations | Contributor(s): Oleg Prezhdo

Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing …

http://nanohub.org/resources/3951

MIT Atomic Scale Modeling Toolkit

15 Jan 2008 | Tools | Contributor(s): Daniel Richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley

Tools for Atomic Scale Modeling

http://nanohub.org/resources/3842

Perspectives on Computational Quantum Chemistry

20 Dec 2007 | Online Presentations | Contributor(s): Martin P. Head-Gordon

This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational …

http://nanohub.org/resources/3726