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OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
21 Feb 2015 | Contributor(s):: Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for...
OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange...
Gustavo Medeiros Azevedo
Franck-Condon Overlap Integrals
29 May 2014 | | Contributor(s):: Bryan M. Wong
Franck-Condon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].
IMA 2013 UQ: Bayesian Calibration of Molecular Dynamics Simulations for Composite Materials Properties
28 May 2014 | | 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 amine-cured epoxies. We construct an analytical approximation (i.e. a surrogate or emulator) of the simulations, treating the input...
Is nanotechnology more Materials Science or Physics oriented?
Closed | Responses: 1
I want to pursue nanotechnology as a field of higher study. Would I be better off going for a Physics degree, or a Materials Science degree? As a bachelor’s student, are there any...
Marco MarÃn SuÃ¡rez
02 Aug 2013 | | Contributor(s):: Martin Hunt, Lei Cao, Alejandro Strachan, Marisol Koslowski
A phase field approach to plastic deformation in nano crystalline materials
Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
A Python code for material composition lines - composition line utility
11 Sep 2013 | | Contributor(s):: Amritanshu Palaria
In material science and chemical thermodynamics, phase diagrams play an important role. In composition-phase diagrams, compositions of the various components constitute, depending on how the composition may change, one or more axes of the diagram. In the sub-space formed by only the composition...
[Illinois] American Vacuum Society (AVS) Prairie Chapter Symposium 2012
03 Jun 2013 | | Contributor(s):: NanoBio Node
The focus for the 2012 AVS Prairie Chapter meeting is Materials for Energy.
16 Apr 2013 | | Contributor(s):: shaheen goel
the presentation gives a basic idea about the buckypaper and give breif details about the synthesis properties and applications of buckypaper
MSE 597GM Lecture 25: Transport in Rechargeable Batteries V
04 Dec 2012 | | Contributor(s):: R. Edwin García
MSE 597GM Lecture 24: Transport in Rechargeable Batteries IV
MSE 597GM Lecture 23: Transport in Rechargeable Batteries III
20 Nov 2012 | | Contributor(s):: R. Edwin García
MSE 597GM Project Feedback
MSE 597GM Lecture 22: Transport in Rechargeable Batteries II