Tags: computational chemistry

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  1. Searle Aichelle Santos Duay

    http://nanohub.org/members/191833

  2. James Kubicki

    Kubicki is a 2016 Interdisciplinary Research (IDR) Fellow responsive to the Office of Research and Sponsored Projects as well as the Office of the Provost. As an IDR Fellow, he will form a...

    http://nanohub.org/members/191499

  3. 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

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

    20 Jul 2017 | | 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 parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and...

  5. 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

  6. Robert Radcliffe Gotwals

    http://nanohub.org/members/172027

  7. Molecular Modeling and Electronic Structure Calculations

    01 May 2017 | | 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 molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool can...

  8. Fazel Shojaei

    http://nanohub.org/members/124276

  9. Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics

    07 Apr 2015 | | Contributor(s):: Alejandro Strachan

    Presentation slides with embedded videos are available for download. Please see the Support Docs tab.

  10. Kapil Adhikari

    http://nanohub.org/members/91449

  11. [Illinois] PHYS466 2013: Atomic Scale Simulations

    06 Feb 2013 | | 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, and chemistry. Numerical algorithms, connections between simulation results and real properties of...

  12. Olga Dmitrenko

    http://nanohub.org/members/71663

  13. Nicolas Torres

    http://nanohub.org/members/68656

  14. Chemistry of Transition Metal Alloy Nanoparticles with Desired Phase Properties

    20 Jun 2011 | | 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 chemistry with experimental work.

  15. ABINIT: First-Time User Guide

    09 Jun 2009 | | 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 the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

  16. Energy and Nanoscience A More Perfect Union

    29 Mar 2009 | | 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, transportation, and storage. This overview will stress the nature of these problems, and offer a...

  17. Facio

    out of 5 stars 

    25 May 2008 | | 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 include:(1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks.(2) Manual fragmentation for the...

  18. Northwestern University Initiative for Teaching Nanoscience

    out of 5 stars 

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

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

  19. Theoretical Electron Density Visualizer

    out of 5 stars 

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

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

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

    out of 5 stars 

    05 Jun 2008 | | 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 control the movement of electric charge and current across biological membranes and so play a role in...