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A Summary of Chemistry Teaching Tools on nanoHUB Developed at Northwestern University
Online Presentations | 15 Jun 2023 | Contributor(s):: George C. Schatz
Prof. George Schatz presents a summary of tools used in teaching chemistry.
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ab initio simulations with ORCA
Tools | 28 Jul 2015 | Contributor(s):: nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems
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Abhisek kole
https://nanohub.org/members/130541
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Abhisek Kole
https://nanohub.org/members/149754
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ABINIT: First-Time User Guide
Teaching Materials | 09 Jun 2009 | Contributor(s):: Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit...
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Adedapo Sunday Adeyinka
Adedapo Adeyinka is a Lecturer at the Department of Chemical Sciences, University of Johannesburg. He completed his PhD at the University of Pretoria and spent two years conducting Postdoctoral...
https://nanohub.org/members/197673
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Akshat Saraf
Chemistry PhD Student at Georg August Universität GöttingenUsing computational chemistry to better inform electrochemical experiments
https://nanohub.org/members/190860
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Allan Maple Oliveira
https://nanohub.org/members/57468
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Baudilio Tejerina
Since November 2004, Baudilio Tejerina manages the computer facilities of the Theory Group in the Department of Chemistry at Northwestern University. After receiving his PhD in Physical Chemistry...
https://nanohub.org/members/8744
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Calculating Resonances Using a Complex Absorbing Potential
Online Presentations | 13 Mar 2008 | Contributor(s):: Robin Santra
The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a computationally simple and efficient technique for calculating the complex Siegert energy of a resonance...
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Carbon Nanotube Fracture
Teaching Materials | 27 May 2021 | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano
Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and experimental studies have been performed in order to understand the behavior of CNTs under axial tension. Whereas quantum mechanical...
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Chemical and Physical Properties of Endohedrally Doped Nanodiamonds
Teaching Materials | 09 Nov 2022 | Contributor(s):: Tomekia Simeon
The semiempirical electronic structure Parametric Method 3 (PM3) at the nanoHUB.org website is introduced to the student in this assignment. In particular, this semiempirical method is applied to study dopant semiconductor materials intercalated in two types of nanodiamond (ND) complexes:...
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Christopher Browne
https://nanohub.org/members/95196
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Christopher J O'Brien
https://nanohub.org/members/68452
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CNDO/INDO
Tools | 09 Oct 2007 | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
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Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
Teaching Materials | 13 Feb 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...
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David F Hakala
https://nanohub.org/members/382625
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Density Functional Theory: Introduction and Applications
Online Presentations | 01 Nov 2022 | Contributor(s):: André Schleife
In this webinar, Dr. Schleife will briefly outline the fundamentals of DFT, and demonstrate how to use Quantum Espresso in nanoHUB to compute electronic structure, electronic densities of state, total energies, and bulk modulus for example materials.
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Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
Online Presentations | 31 Jan 2008 | Contributor(s):: Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...
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ECE 495N F07 Homework 1 (Lectures 1-6)
Teaching Materials | 17 Oct 2007 | Contributor(s):: Saptarshi Das