Tags: NCN Group - Chemistry

Description

Education group: Chemistry.

Chemistry

All Categories (1-20 of 21)

  1. 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.

  2. Retinal Isomerization

    Teaching Materials | 28 May 2021 | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano

    In this project you will use QC-Lab to examine the isomerization thermodynamics for a number of electronic structure methods and basis sets.

  3. Optical and Thermodynamic Properties of Gold Metal Nanoparticles - Effect of Chemical Functionalization

    Teaching Materials | 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.

  4. 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...

  5. Molecular Modeling and Electronic Structure Calculations with QC-Lab

    Teaching Materials | 01 May 2017 | Contributor(s):: George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

    This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool...

  6. Synthesis and Analysis of Silver/Gold Nanoparticles

    Teaching Materials | 01 May 2017 | Contributor(s):: Shelby Hatch, George C. Schatz

    This lab provides instructions for the synthesis of nanoscale silver colloidal particles along with questions to guide student thinking regarding the molecular-scale interactions between acids, bases, salts and sugar with the silver particles. A UV-Vis spectrophotometer (300-800 nm) is used to...

  7. Learning Module: Chemical Lab Safety Rules

    Teaching Materials | 28 Apr 2016 | Contributor(s):: SCME NM

    The fabrication of micro and nano devices requires the use of several types of chemicals, both inert and hazardous.  This learning module provides the general safety rules for working in facilities and laboratories that use chemicals.  Through its activities, the learning module gives...

  8. 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

  9. nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling

    Tools | 26 May 2015 | Contributor(s):: Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina

    Simulated polymerization, equilibration, and characterization of molecular models

  10. Chemistry of Transition Metal Alloy Nanoparticles with Desired Phase Properties

    Online Presentations | 20 Jun 2011 | Contributor(s):: Lichang Wang

    In this presentation, I will discuss the results of two alloy nanoparticles, PtAu and PtVFe. I will also present the synergetic results of unraveling PtVFe nanoparticles by coupling computational chemistry with experimental work.

  11. CHM 696: Supramolecular and Nanostructured Materials

    Courses | 22 Feb 2011 | Contributor(s):: Alexander Wei

  12. MOLpull: A tool for molecular free energy reconstruction along a pulling coordinate

    Tools | 24 Aug 2010 | Contributor(s):: Lisa Felberg, Ignacio Franco, Martin McCullagh, Mark Ratner, George C. Schatz, Marcelo Carignano

    Estimates the force required for stretching a molecule and determines the potential of mean force along the extension coordinate.

  13. How Chemistry Records the History of People and Products

    Online Presentations | 22 Sep 2010 | Contributor(s):: Gabriel Bowen

    I know what you did last summer... and where you were and what you ate and what you drank.

  14. Coarse Grain Lipid Simulator

    Tools | 31 Jul 2008 | Contributor(s):: Baudilio Tejerina, Elizabeth Brezinski, Martin McCullagh, George C. Schatz

    CGLS is a tool intended to aid in the modeling, construction and analysis of lipid systems.

  15. 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...

  16. ABINIT

    Tools | 13 May 2004 | Contributor(s):: Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck

    Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface

  17. Theoretical Electron Density Visualizer

    Tools | 01 Jul 2008 | Contributor(s):: Baudilio Tejerina

    TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

  18. UV/Vis Spectra simulator

    Tools | 04 Mar 2008 | Contributor(s):: Baudilio Tejerina

    This tool computes molecular electronic spectra.

  19. CNDO/INDO

    Tools | 09 Oct 2007 | Contributor(s):: Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

  20. PNP Cyclic Peptide Ion Channel Model

    Tools | 04 Apr 2007 | Contributor(s):: Brian Radak, Hyonseok Hwang, George C. Schatz, Mark Ratner

    This tool simulates ion flow in a system modeled after cyclic peptide ion channels using Poisson-Nernst-Planck (PNP) theory.