
[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

Katrin StÃ¶bener
http://nanohub.org/members/69434

Ben Szajewski
http://nanohub.org/members/69376

Yao Li
applied physics, material simulation
http://nanohub.org/members/69367

Nicolas Torres
http://nanohub.org/members/68656

ChiChin Wu
http://nanohub.org/members/68529

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

[Illinois] Molecular Dynamics
19 Jun 2012  Online Presentations  Contributor(s): Emad Tajkhorshid
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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

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...
http://nanohub.org/resources/11916

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

2d Ideal Gas Molecular Dynamics
27 Sep 2011  Tools  Contributor(s): Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions
http://nanohub.org/resources/smdc

1D Chain Dispersions
23 Sep 2011  Tools  Contributor(s): Nicholas Roberts, Greg Walker
1D Chain of atoms, bases and layers to produce phonon dispersion
http://nanohub.org/resources/1dchainmd

Temperature Accelerated Dynamics
13 Sep 2011  Tools  Contributor(s): Justin Riley, Markus J. Buehler
Simulate temperature accelerated dynamics
http://nanohub.org/resources/tad

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

nanoMATERIALS nanoscale heat transport
31 Aug 2011  Tools  Contributor(s): KengHua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu
Nonequilibrium MD simulations of heat transport in nanomaterials
http://nanohub.org/resources/nmstthermal

MiniMol: Minimal Molecular Simulation Tool
15 Aug 2011  Tools  Contributor(s): Ellad B Tadmor, Ron Earle Miller, Ryan S Elliott
Perform simple molecular dynamics and statics simulations.
http://nanohub.org/resources/minimol

Heeyuen Koh
http://nanohub.org/members/56621

Buddy Damm
I am interested in applying computational materials science tools to practicle issues in ferrous metallurgy in order to advance our understanding and applications of steels. My educational...
http://nanohub.org/members/56465