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M.Sc. Physics (2007), 1 year experience in neuroscience (2008-09), 1.5 yrs experience in synthesis and characterization of Nickel nano-wires (2010-11), 1 year experience in simulation of scattering …
Atomistic Material Science
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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 …
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 …
Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials
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.
Cap interaction between 2 nanotubes facing each other
Closed | Responses: 1
Is it possible to use nanomaterials simulation tool kit to compute the potential energy minima between the two capped nanotube facing each other?
Resources for Materials Science and Engineering
This is a draft accumulation of the electronic structure and molecular dynamics codes hosted on nanoHUB. We will need to link properly to the tools and the supplemental material. …
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 …
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 usually concerned …
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 with …
MSE 597G: An Introduction to Molecular Dynamics
13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
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 …
E.T. research group
Membrane system research
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