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Tags: MD simulations

Resources (1-11 of 11)

  1. Tensile Testing of Nanoscale and Macroscale Metal Samples

    25 Mar 2015 | Teaching Materials | Contributor(s): Aisling Coughlan, Kenda Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A Diefes-Dux

    This document is a sophomore materials science and engineering tensile testing laboratory handout that introduces students to the atomic-level processes that are responsible for plastic...

    https://nanohub.org/resources/22116

  2. Designing meaningful MD simulations: The lithiation of Silicon

    25 Mar 2014 | Presentation Materials | Contributor(s): Maria C Rincon, hojin kim, David Guzman, Alejandro Strachan

    https://nanohub.org/resources/20701

  3. Crystalline Cellulose - Atomistic Toolkit

    17 Jul 2013 | Tools | Contributor(s): Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri

    Crystalline Cellulose - Atomistic Toolkit

    https://nanohub.org/resources/ccamt

  4. Atomistic Material Science

    03 Nov 2011 | Courses | Contributor(s): Alejandro Strachan

    This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and...

    https://nanohub.org/resources/11916

  5. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and...

    https://nanohub.org/resources/11917

  6. Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

    https://nanohub.org/resources/11918

  7. Ripples and Warping of Graphene: A Theoretical Study

    08 Jun 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

    We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked...

    https://nanohub.org/resources/9010

  8. Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope

    11 Feb 2009 | Online Presentations | Contributor(s): Klaus Schulten

    Computational Microscope All-atom molecular dynamics simulations have become increasingly popular as a tool to investigate protein function and dynamics. However, researchers are...

    https://nanohub.org/resources/6253

  9. 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...

    https://nanohub.org/resources/5838

  10. MSE 597G: An Introduction to Molecular Dynamics

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

    https://nanohub.org/resources/5760

  11. Multiscale Methods to Simulate and Predict Membrane Organization: atomistic molecular dynamics to mean field Langevin dynamics

    08 Aug 2008 | Online Presentations | Contributor(s): Larry H. Scott, Omar N Sobh

    There is considerable interest in the lateral organization of biological membranes. While membrane proteins obviously influence on the localized properties of membranes, the lipids themselves also...

    https://nanohub.org/resources/5212

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