
MSE 498 Lesson 10: MD
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22069

MSE 498 Lesson 11: MD
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22071

MSE 498 Lesson 12: MD
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22073

MSE 498 Lesson 13: MD
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22075

MSE 498 Lesson 14: MD
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22077

MSE 498 Lesson 15: MD
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22079

IMA 2013 UQ: Bayesian Calibration of Molecular Dynamics Simulations for Composite Materials Properties
28 May 2014  Online Presentations  Contributor(s): Paul N. Patrone
In this talk, I discuss ongoing research whose goal is to determine, via Bayesian inference, an ensemble of inputs that represents a class of commercially important aminecured epoxies. We...
http://nanohub.org/resources/20312

IMA 2013 UQ: DFTbased Thermal Properties: Three Levels of Error Management
02 Apr 2014  Online Presentations  Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finitetemperature properties of a crystal from densityfunctional theory (DFT). The temperaturedependent thermal expansion coefficient α, for...
http://nanohub.org/resources/20311

[Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I
06 Feb 2013  Online Presentations  Contributor(s): David M. Ceperley
Professor Ceperley received his BS in physics from the University of Michigan in 1971 and his Ph.D. in physics from Cornell University in 1976. After one year at the University of Paris and a...
http://nanohub.org/resources/16719

[Illinois] Beckman Graduate Seminar: Membrane Sculpting by FBAR Domains Studied by Molecular Dynamics Simulations
18 Dec 2012  Online Presentations  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...
http://nanohub.org/resources/16098

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012  Online Presentations  Contributor(s): Elif Ertekin
Title: Advances in firstprinciples computational materials science
Subtitle: Things we can calculate now, that we couldn't when I was in grad school.
The capability to rationally design new...
http://nanohub.org/resources/15919

[Illinois] Molecular Dynamics Software (NAMD)
09 Jul 2012  Online Presentations  Contributor(s): Emad Tajkhorshid
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http://nanohub.org/resources/14318

[Illinois] Molecular Dynamics
19 Jun 2012  Online Presentations  Contributor(s): Emad Tajkhorshid
…
http://nanohub.org/resources/14317

MD Simulations of Gas Flows in NanoChannels and Interface Thermal Resistance Between Simple Liquids and Solids
31 May 2012  Online Presentations  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...
http://nanohub.org/resources/14133

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 manybody Schrodinger equation in Hartree Fock and...
http://nanohub.org/resources/11917

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.
http://nanohub.org/resources/11918

Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
12 Sep 2011  Online Presentations  Contributor(s): Adri van Duin
This lecture will describe how the traditional, nonreactive FFconcept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it...
http://nanohub.org/resources/11774

OPV: Time Domain Ab Initio Studies of OrganicInorganic Composites for Solar Cells
31 Jan 2011  Online Presentations  Contributor(s): Oleg Prezhdo
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both...
http://nanohub.org/resources/10507

ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011  Online Presentations  Contributor(s): Alejandro Strachan
Guest lecturer: Alejandro Strachan.
http://nanohub.org/resources/10693

Addressing Molecular Dynamics Timescale Issues to Study Atomicscale Friction
12 Oct 2010  Online Presentations  Contributor(s): Ashlie Martini
This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic...
http://nanohub.org/resources/9856