Tags: computational chemistry

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  1. Fazel Shojaei

    http://nanohub.org/members/124276

  2. Kapil Adhikari

    http://nanohub.org/members/91449

  3. [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

  4. Olga Dmitrenko

    http://nanohub.org/members/71663

  5. Nicolas Torres

    http://nanohub.org/members/68656

  6. 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

  7. 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...

    http://nanohub.org/resources/6874

  8. 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

  9. Facio

    0.0 out of 5 stars 

    18 Oct 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

  10. Northwestern University Initiative for Teaching Nanoscience

    0.0 out of 5 stars 

    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

  11. Theoretical Electron Density Visualizer

    0.0 out of 5 stars 

    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

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

    3.5 out of 5 stars 

    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...

    http://nanohub.org/resources/4726

  13. Dynamics of Quantum Fluids: Path integral and Semiclassical Methods

    0.0 out of 5 stars 

    22 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

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

    5.0 out of 5 stars 

    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

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

    5.0 out of 5 stars 

    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

  16. Computational Nanoscience, Pop-Quiz

    5.0 out of 5 stars 

    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

  17. Computational Nanoscience, Pop-Quiz Solutions

    5.0 out of 5 stars 

    20 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

  18. UV/Vis Spectra simulator

    0.0 out of 5 stars 

    15 Apr 2008 | Tools | Contributor(s): Baudilio Tejerina

    This tool computes molecular electronic spectra.

    http://nanohub.org/resources/uvspec

  19. Calculating Resonances Using a Complex Absorbing Potential

    0.0 out of 5 stars 

    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

  20. CNDO/INDO

    0.0 out of 5 stars 

    29 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

    http://nanohub.org/resources/CNDO