
Retinal Isomerization
28 May 2021   Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano
In this project you will use QCLab to examine the isomerization thermodynamics for a number of electronic structure methods and basis sets.

Optical and Thermodynamic Properties of Gold Metal Nanoparticles  Effect of Chemical Functionalization
27 May 2021   Contributor(s):: Baudilio Tejerina, George C. Schatz, Marcelo Carignano
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with discrete molecular systems such as pyridine.

KenMing Lin
https://nanohub.org/members/295017

ME 697R Lecture 5.2: First Principles Method  Electronic Structure of Solids
29 Oct 2019   Contributor(s):: Xiulin Ruan

Binding and electronic structure of Si with density functional theory
12 Jul 2019   Contributor(s):: David M Guzman, Alejandro Strachan
In this tutorial you will use density functional theory to explore:Binding energy of crystalline siliconElectronic structure, development of its band structureExplore the development of the bandgap

Ronald Marcelo Barcia
https://nanohub.org/members/156289

Bismide Semiconductors: Revolutionising Telecom Lasers
19 Oct 2015   Contributor(s):: Muhammad Usman, Christopher A Broderick, Eoin P O\'reilly
Today’s telecomm lasers are plagued with Augerrelated losses, which significantly reduce their efficiency and make device cooling essential. We are proposing a radical change in the laser technology by developing a new class of materials, bismide semiconductors. These novel nanomaterials...

ab initio simulations with ORCA
28 Jul 2015   Contributor(s):: nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems

MSE 498: Computational Materials Science and Engineering
29 Mar 2015   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 (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g.,...

OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules
18 Feb 2015   Contributor(s):: Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to compute energy as a function of bond distance and extract the equilibrium bond distance and bond...

OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
18 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
18 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...

is there a way to calculate electronic structure of highly mismatched semiconductor alloys ?
Closed  Responses: 0
how one can perform electronic structure calculations of familly of highly mismatched semiconductor alloys for some given composition proportion?
https://nanohub.org/answers/question/1485

[Illinois] Materials Design through Computics: LargeScale DensityFunctional Calculations for Nanomaterials in the RealSpace Scheme
24 Sep 2013   Contributor(s):: Atsushi Oshiyama
I report on our efforts to perform largescale totalenergy electronicstructure calculations in the densityfunctional theory (DFT) that clarify atomic and electronic structures of nanometerscale materials and structures. Calculations have been done by our newly developed realspace scheme...

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...
https://nanohub.org/wiki/MaterialScienceSimulationTools

Berkeley XAS
13 Jun 2011   Contributor(s):: Benjamin Han, Andrew Taber, Keith Gilmore, David Prendergast
Calculate core level xray absorption spectra for molecules and crystals

Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of the...
https://nanohub.org/wiki/LearningModuleSiliconBandstructureDFT

Retinal Isomerization
PDF document: retinal.pdf
Isomerization reactions are very important in vision, as well as in many other chemical processes. When light is adsorbed, the double bond at carbon 11 in retinal (which...
https://nanohub.org/wiki/RetinalIsomerization

Optical and thermodynamic properties of gold metal nanoparticles. Effect of chemical functionalization.
PDF document: AuNanoParticles.pdf
Objective
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical...
https://nanohub.org/wiki/OpticalandthermodynamicpropertiesofgoldmetalnanoparticlesEffectofchemicalfunctionalization

Quantitative Modeling and Simulation of Quantum Dots
16 Jul 2010   Contributor(s):: Muhammad Usman
Quantum dots grown by selfassembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted...