
Molecular Modeling and Electronic Structure Calculations
01 May 2017  Teaching Materials  Contributor(s): George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden
This is a purely computational project that is concerned with using the nanoHUB tool QCLab to create and optimize molecules, and to study their spectroscopic and structural properties. The...
http://nanohub.org/resources/26454

Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics
07 Apr 2015  Online Presentations  Contributor(s): Alejandro Strachan
Presentation slides with embedded videos are available for download. Please see the Support Docs tab.
http://nanohub.org/resources/22139

[Illinois] PHYS466 2013: Atomic Scale Simulations
06 Feb 2013  Courses  Contributor(s): David M. Ceperley
Application of Monte Carlo and Molecular Dynamics techniques in primarily classical simulations to understand and predict properties of microscopic systems in materials science, physics, biology,...
http://nanohub.org/resources/16703

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: FirstTime User Guide
09 Jun 2009  Teaching Materials  Contributor(s): Benjamin P Haley
This firsttime 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...
http://nanohub.org/resources/6874

Energy and Nanoscience A More Perfect Union
29 Mar 2009  Online Presentations  Contributor(s): Mark A. 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
18 Oct 2008  Downloads  Contributor(s): Masahiko Suenaga
Facio is a 3Dgraphics 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
20 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/nuitns

Theoretical Electron Density Visualizer
07 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/tedvis

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
22 May 2008  Online Presentations  Contributor(s): Nancy Makri
The interplay of manybody nonlinear interactions and quantum mechanical effects such as zeropoint motion or identical particle exchange symmetries lead to intriguing phenomena in lowtemperature...
http://nanohub.org/resources/4584

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
20 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...
http://nanohub.org/resources/4564

Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
20 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...
http://nanohub.org/resources/4566

Computational Nanoscience, PopQuiz
20 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, PopQuiz Solutions
20 May 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
The solutions to the popquiz are given in this handout.University of California, Berkeley
http://nanohub.org/resources/4570

UV/Vis Spectra simulator
15 Apr 2008  Tools  Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
http://nanohub.org/resources/uvspec

Calculating Resonances Using a Complex Absorbing Potential
14 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
29 Feb 2008  Tools  Contributor(s): Baudilio Tejerina, Jeff Reimers
Semiempirical Molecular Orbital calculations.
http://nanohub.org/resources/CNDO

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 nonderivative methods are discussed, as well as the...
http://nanohub.org/resources/4035

Exploring Physical and Chemical control of molecular conductance: A computational study
01 Feb 2008  Online Presentations  Contributor(s): Barry D. Dunietz
http://nanohub.org/resources/3945