
Crystalline Cellulose  Atomistic Toolkit
17 Jul 2013   Contributor(s):: Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri
Crystalline Cellulose  Atomistic Toolkit

Frederick R Phelan Jr.
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AhmedAmine Homman
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YI ZHANG
http://nanohub.org/members/81272

Polymatic: A Simulated Polymerization Algorithm
13 Mar 2013   Contributor(s):: Lauren Abbott, Coray Colina
Polymatic is a set of codes for structure generation of amorphous polymers by a simulated polymerization algorithm. The main task of Polymatic is to perform polymerization steps within a system based on a number of defined bonding criteria. It works in conjunction with a simulation package to...

Seyed Arash sheikholeslam
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[Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I
03 Feb 2013   Contributor(s):: David M. Ceperley

Asif iqbal bhatti
http://nanohub.org/members/74065

[Illinois] Beckman Graduate Seminar: Membrane Sculpting by FBAR Domains Studied by Molecular Dynamics Simulations
17 Dec 2012   Contributor(s):: Hang Yu
Interplay between cellular membranes and their peripheral proteins drives many processes in eukaryotic cells. Proteins of the Bin/Amphiphysin/Rvs (BAR) domain family, in particular, play a role in cellular morphogenesis, for example curving planar membranes into tubular membranes. However, it is...

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012   Contributor(s):: Elif Ertekin
Title: Advances in firstprinciples computational materials scienceSubtitle: Things we can calculate now, that we couldn't when I was in grad school.The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success...

Katrin StÃ¶bener
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Ben Szajewski
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Yao Li
applied physics, material simulation
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Nicolas Torres
http://nanohub.org/members/68656

ChiChin Wu
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[Illinois] Molecular Dynamics Software (NAMD)
19 Jun 2012   Contributor(s):: Emad Tajkhorshid
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[Illinois] Molecular Dynamics
19 Jun 2012   Contributor(s):: Emad Tajkhorshid
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MD Simulations of Gas Flows in NanoChannels and Interface Thermal Resistance Between Simple Liquids and Solids
30 May 2012   Contributor(s):: Ali Beskok
This talk focuses on our group’s recent research on molecular dynamics simulations of gas flows in nanoscale confined geometries, and interface thermal resistance between simple liquids and solids. Gas flow research demonstrates the importance of wall force field effects that penetrate...

Atomistic Material Science
25 Aug 2011   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 approximations underlying the simulations and interpretation of their results.

Tutorial 1: Atomistic Material Science  ab initio simulations of materials
25 Aug 2011   Contributor(s):: Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.It describes the approximations made to the manybody Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.