Tags: materials science

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  1. OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom

    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 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...

  2. Gustavo Medeiros Azevedo


  3. 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)].

  4. 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...

  5. 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...


  6. Marco Marín Suárez


  7. NanoPlasticity Lab

    02 Aug 2013 | | Contributor(s):: Martin Hunt, Lei Cao, Alejandro Strachan, Marisol Koslowski

    A phase field approach to plastic deformation in nano crystalline materials

  8. Resources for Materials Science and Engineering

    Ab initio electronic structure simulation tools ABINIT :ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...


  9. 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...

  10. Yongjie Zou


  11. Lorena Alzate-Vargas


  12. [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.

  13. Buckypaper

    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

  14. Jimmy Mangalam


  15. MSE 597GM Lecture 25: Transport in Rechargeable Batteries V

    04 Dec 2012 | | Contributor(s):: R. Edwin García

  16. MSE 597GM Lecture 24: Transport in Rechargeable Batteries IV

    04 Dec 2012 | | Contributor(s):: R. Edwin García

  17. MSE 597GM Lecture 23: Transport in Rechargeable Batteries III

    20 Nov 2012 | | Contributor(s):: R. Edwin García

  18. MSE 597GM Project Feedback

    20 Nov 2012 | | Contributor(s):: R. Edwin García

  19. MSE 597GM Lecture 22: Transport in Rechargeable Batteries II

    20 Nov 2012 | | Contributor(s):: R. Edwin García

  20. [Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science

    20 Nov 2012 | | Contributor(s):: Elif Ertekin

    Title: Advances in first-principles 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...