Tags: computational chemistry

All Categories (1-20 of 40)

  1. Frank Schuhmacher

    In 1987 graduated shortened training as a physics laboratorywith special distinction.Then work as a physics laboratory at Hoechst AG. Subsequently, a study of the physical technology.Working as an...

    http://nanohub.org/members/188874

  2. Insights Into the Amazing World of RNA Catalysis from Hybrid QM/MM Simulations

    07 Nov 2017 | Online Presentations | Contributor(s): Darrin M. York

     The present talk will focus on the use of computational enzymology approaches to gain a unified interpretation of experimental data and a detailed, predictive understanding of catalytic...

    http://nanohub.org/resources/27539

  3. Forces That Govern Life: On the Way to Understanding Intermolecular Interactions

    20 Jul 2017 | Online Presentations | Contributor(s): Lyudmila V. Slipchenko

    This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing non-covalent interactions. The absence of fitted...

    http://nanohub.org/resources/26883

  4. 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

  5. Robert Radcliffe Gotwals

    http://nanohub.org/members/172027

  6. 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

  7. Fazel Shojaei

    http://nanohub.org/members/124276

  8. 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

  9. Kapil Adhikari

    http://nanohub.org/members/91449

  10. [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

  11. Olga Dmitrenko

    http://nanohub.org/members/71663

  12. Nicolas Torres

    http://nanohub.org/members/68656

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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