Tags: molecular modeling

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  1. DrMohan L Verma

    I want to learn ner tools for material characterization. Specially theoretical tools related to computational nanoscience. Solid state battery and other electrochemical device based materials are...


  2. Learning Module: Atomic Picture of Plastic Deformation in Metals

    The main goal of this learning module is to introduce students to the atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive...


  3. nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling

    18 Jun 2015 | Tools | Contributor(s): Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina

    Simulated polymerization, equilibration, and characterization of molecular models


  4. QC-Lab

    14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina

    Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules


  5. Valence Shell Electron Pair Repulsion simulator

    09 Dec 2009 | Tools | Contributor(s): Baudilio Tejerina

    This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.


  6. [Illinois] Molecular modeling of structure and salt-responsive morphology of polyelectrolyte-based materials

    11 Dec 2015 | Online Presentations | Contributor(s): Yaroslava G Yingling

    In this talk, I will illustrate our recent progress in prediction of responsive morphologies of polyelectrolytes on the example of DNA- based materials. we used atomistic molecular dynamics...


  7. [Illinois] Optimizing Physisorption of Biomolecules to Surfaces and Nanoparticles via Molecular Modeling

    18 Nov 2015 | Online Presentations | Contributor(s): Yaroslava G Yingling

    Professor Yingling is an associate Professor of Materials Science and Engineering, Biomedical Engineering of UNC-CH & NCSU and the Department of Chemistry at Duke University. Her research...