
Ionization Potential of Small Molecules Using DFT
27 Aug 2018   Contributor(s):: Alejandro Strachan
Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules. Disclaimer: While very powerful, DFT makes well known approximations and the results obtained in this module are approximate.

Rajan Khadka
Bsc in Applied Physics, Kathmandu University, Dhulikhel, NepalMS in Material Science, Missouri State University, Springfield, Missouri
http://nanohub.org/members/189499

AIDA: A tool for exhaustive enumeration of solutions to the quantized FrankBilby equation
08 Jan 2018   Contributor(s):: Ali Sangghaleh, Michael J. Demkowicz
We present a tool called Arrangement of Interface Dislocation Arrays (AIDA) for enumerating all dislocation networks that satisfy the quantized FrankBilby equation for any interface between cubic crystals with a singleatom basis, i.e. FCC/FCC, BCC/BCC, and FCC/BCC interfaces. The set of...

Phase Transforming Cellular Materials Simulator
07 Jun 2017   Contributor(s):: Yunlan Zhang, Chidubem Nuela Enebechi, Kristiaan William Hector, Gavin Carter, ASHLEY MIN, Valeria Grillo, David Restrepo, Nilesh Mankame, Pablo Daniel Zavattieri
The tool will predict mechanical behavior of PXCMs given the the response of the unit cell

Spin Transport Modeling Tool
21 Aug 2017   Contributor(s):: Onur Dincer, Azad Naeemi
Calculates spin transport parameters in nanoscale metallic interconnects.

Comparing the Operation of pin vs. pn Junction Diodes Using PN Junction Lab in ABACUS
22 Aug 2017   Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
In this activity, students use the PN Junction Lab simulation tool in ABACUS on nanoHUB to simulate different pin or pn diode structures. Plots of hole concentration and electric field as a function of position, along with the gand structure with and without applied bias, will be...

Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
22 Aug 2017   Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure. By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found. Users are...

Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
22 Aug 2017   Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors. Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure. This activity is adapted from an...

Computer Modeling Module: Chemical Reaction Simulation using SIESTA
22 Aug 2017   Contributor(s):: Lan Li
This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included.Learning outcomes:Get familiar with SIESTA tool and activation...

Mujan Seif
http://nanohub.org/members/172343

Michael Worku
http://nanohub.org/members/150665

Nithin Mathew
http://nanohub.org/members/125931

Jan 02 2015
NCN (nanoHUB) Summer Undergraduate Research Fellowship Applications
Applications are now being accepted for the NCN SURF program. Please visit the group page for more information and the link to the application site, on the main Purdue SURF page. This opportunity...
http://nanohub.org/events/details/1108

mage:ic:kinetics1  Diffusion in 1D and 3D
10 Mar 2014   Contributor(s):: Michael L. Falk
This module guides students through two analyses of diffusion problems using the COMSOL finite element software. Students are then asked to use what they have learned to guide the design of a drug delivery device.Disciplinary Goals: Understand mass transport in 1D and 3D, effects of boundary...

Rajesh Jha
http://nanohub.org/members/94783

Sai Kiranmayee Samudrala
Kiran is a postdoc from Georgia Tech. She obtained her PhD from Iowa State University. She focuses on building computational models with research interests in applied mathematics (Differential...
http://nanohub.org/members/90088

Majid Mortazavi
http://nanohub.org/members/89172

Jingtian Fang
Huazhong University of Science & Technology 09/200706/2012Bachelor Degree of EngineeringMaterials Processing & control
http://nanohub.org/members/73585

[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...

Dierk Raabe
PROFESSIONAL SKETCHPROF. DIERK RAABEDepartment of Microstructure Physics and Alloy DesignMaxPlanckInstitut fuer EisenforschungFax: ++49 –(0)2116792278Email: d.raabe@mpie.dewww.mpie.de   ...
http://nanohub.org/members/58719