Tags: computational chemistry

All Categories (1-20 of 37)

  1. NNCI Modeling/Simulation Tools List

    07 Jun 2017 | Datasets | Contributor(s):

    By NNCI Computation

    NNCI Modeling/Simulation Tools List provides a collective inventory of modeling and simulation resources and capabilities across NNCI sites and includes helpful information such as a point of...

    http://nanohub.org/publications/172/?v=1

  2. 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 QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The...

    http://nanohub.org/resources/26454

  3. Fazel Shojaei

    http://nanohub.org/members/124276

  4. 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

  5. Kapil Adhikari

    http://nanohub.org/members/91449

  6. [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

  7. Olga Dmitrenko

    http://nanohub.org/members/71663

  8. Nicolas Torres

    http://nanohub.org/members/68656

  9. 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

  10. 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

  11. 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

  12. Facio

    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

  13. 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

  14. 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

  15. 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

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

    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

  17. 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

  18. 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

  19. Computational Nanoscience, Pop-Quiz

    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

  20. Computational Nanoscience, Pop-Quiz Solutions

    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