Tags: molecular simulations

All Categories (1-20 of 26)

  1. Dibya Prakash Rai

    http://nanohub.org/members/187116

  2. Marius Stan

    http://nanohub.org/members/156713

  3. Hina Fakirabhai Badgujar

    http://nanohub.org/members/140155

  4. Quasicontinuum Method

    24 May 2012 | Tools | Contributor(s): Ron Earle Miller, Ellad B Tadmor

    Coupled molecular statics and finite element simulation of deformation in crystalline solids

    http://nanohub.org/resources/qcmethod

  5. Dan Karls

    http://nanohub.org/members/55419

  6. 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.

    http://nanohub.org/resources/vsepr

  7. Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.

    06 May 2009 | Teaching Materials | Contributor(s): Baudilio Tejerina, George C. Schatz

    This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic...

    http://nanohub.org/resources/6741

  8. Chunyu Li

    http://nanohub.org/members/34504

  9. MSE 597G Lecture 4: Interatomic potentials I

    14 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Interatomic potentials: pairwise potentials.

    http://nanohub.org/resources/5776

  10. MSE 597G An Introduction to Molecular Dynamics

    13 Nov 2008 | Courses | Contributor(s): Alejandro Strachan

    The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify...

    http://nanohub.org/resources/5838

  11. Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit

    13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.

    http://nanohub.org/resources/5843

  12. MSE 597G Lecture 5: Interatomic potentials II

    13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Embedded atom model for metals, Three body terms for semiconductors: Stillinger-Weber, Electrostatics and Covalent interactions.

    http://nanohub.org/resources/5777

  13. MSE 597G Lecture 6: Interatomic potentials III

    12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Reactive force fields, Parameterization of interatomic potentials

    http://nanohub.org/resources/5778

  14. MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations

    12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Thermostats and barostats, Linear methods for energy and force calculations, Coarse graining or mesodynamics, Validation and Verification.

    http://nanohub.org/resources/5779

  15. 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

  16. 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

  17. BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation

    04 Jun 2008 | Online Presentations | Contributor(s): Jayathi Murthy

    This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the...

    http://nanohub.org/resources/4717

  18. Practical Introduction to the BioMOCA Suite

    23 Apr 2008 | Online Presentations | Contributor(s): David Papke

    In this presentation, I describe how to use the online BioMOCA Suite. I explain how to prepare the .pqr input protein structure from a .pdb structure. I then explain in detail how to use each of...

    http://nanohub.org/resources/4403

  19. UV/Vis Spectra simulator

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

    This tool computes molecular electronic spectra.

    http://nanohub.org/resources/uvspec

  20. CNDO/INDO

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

    Semi-empirical Molecular Orbital calculations.

    http://nanohub.org/resources/CNDO