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A Summary of Chemistry Teaching Tools on nanoHUB Developed at Northwestern University
15 Jun 2023 | | Contributor(s):: George C. Schatz
Prof. George Schatz presents a summary of tools used in teaching chemistry.
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Retinal Isomerization
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.
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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.
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Carbon Nanotube Fracture
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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Molecular Modeling and Electronic Structure Calculations with QC-Lab
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...
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Synthesis and Analysis of Silver/Gold Nanoparticles
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...
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Learning Module: Chemical Lab Safety Rules
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...
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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
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nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling
26 May 2015 | | Contributor(s):: Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina
Simulated polymerization, equilibration, and characterization of molecular models
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Chemistry of Transition Metal Alloy Nanoparticles with Desired Phase Properties
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.
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CHM 696: Supramolecular and Nanostructured Materials
22 Feb 2011 | | Contributor(s):: Alexander Wei
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MOLpull: A tool for molecular free energy reconstruction along a pulling coordinate
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.
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How Chemistry Records the History of People and Products
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.
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Coarse Grain Lipid Simulator
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.
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ABINIT: First-Time User Guide
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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ABINIT
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
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Theoretical Electron Density Visualizer
01 Jul 2008 | | Contributor(s):: Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
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UV/Vis Spectra simulator
04 Mar 2008 | | Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.
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CNDO/INDO
09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
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PNP Cyclic Peptide Ion Channel Model
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.