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CHEM 870 Lecture 04: The Secular Equation
25 Feb 2022 | | Contributor(s):: Nicole Adelstein
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CHEM 870 Tutorial 01b: Getting to know nanoHUB and Ab-initio Calculations - Tasks 4 & 5
14 Feb 2022 | | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 02: Hartree-Fock Continued, Slater Determinants
11 Feb 2022 | | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 03: Hartree-Fock and Electron Correlation
11 Feb 2022 | | Contributor(s):: Nicole Adelstein
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Applied Thermal Measurement at the Nanoscale
09 Feb 2022 | | Contributor(s):: Zhen Chen, Chris Dames
This book aims to serve as a practical guide for novices to design and conduct measurements of thermal properties at the nanoscale using electrothermal techniques. An outgrowth of the authors’ tutorials for new graduate students in their own labs, it includes practical details on...
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Purdue Physical Chemistry Lab CHM37401
06 Jan 2022 | | Contributor(s):: Michael Earl Reppert, Jonathan D Hood
This tool is a front-end for the Purdue Physical Chemistry Lab 37401 course materials located at https://github.com/mreppert/CHM37401content.
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CHEM 870 Tutorial 01a: Getting to know nanoHUB and Ab-initio Calculations
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The goal of these activities is for you to get comfortable with running electronic structure calculations. We will be using the ORCA GUI housed on nanoHUB to start. ORCA can be run from the command line too.
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CHEM 870: Computational Methods in Chemistry - Electronic Structure
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
Computational Methods in Chemistry is a course that introduces the theory and practice (skills) necessary to perform electronic structure calculations.
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CHEM 870 Tutorial 2: Exploring nanoHUB – Ionization Energies and Missing Correlation
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The goal of these activities is to explore more capabilities of nanoHUB, including calculating the ionization energy. In addition, you will learn to estimate the missing correlation energy in ab-initio Hartree-Fock calculations. See background information in slides from Lecture 6: Open Shell,...
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CHEM 870 Tutorial 3: Gaussian, Charge Density and Spin Density
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
There are many goals of this tutorial: To learn to run Gaussian, one of the most ubiquitous computational chemistry software packages in the world. To create text input files and submit simulations from the command line (like an old-school computational researcher), rather than relying on...
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CHEM 870 Tutorial 4: Basis Sets, Geometry Optimization, and Configuration Interaction
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to see the effect of the choice of basis set has on molecular geometry and bond strength (the dissociation energy). Including configuration interaction (or coupled-clusters) also improves a basis set, so is also explored in these activities.
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CHEM 870 Tutorial 5: Normal Modes and IR Spectroscopy
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the infrared absorbance spectra of N2, O2, and CO2. CO2 is a green house gas, while the diatomics make up the majority of gases in our atmosphere. Much of this tutorial is taken from material and spectra (“Figure 2”) by Tom Shattuck at...
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CHEM 870 Tutorial 6a: Binding Energy, DFT, and CO2 Capture I
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the binding energy of CO2 to linker molecules in metal organic frameworks (MOFs). CO2 is a greenhouse gas. One necessary component of combating climate change is removing CO2 from the atmosphere. We will use density functional theory (DFT)...
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CHEM 870 Lecture 01: Introduction and Variational Method Review
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 06: Exchange Energy and the Fermi Hole
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 09: Vibrational Modes
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
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Cadmium Selenide Synthesis, Characterization and Modeling
22 Oct 2021 | | Contributor(s):: Shelby Hatch, Evan R. Trivedi, Baudilio Tejerina, George C. Schatz
This is a combined experiment/computational lab in which cadmium selenide quantum dot nanoparticles are synthesized, their spectra are studied, and the results are modeling using the CNDO/INDO semiempirical electronic structure code. Synthesis and Size Dependent Properties of CdSe Quantum...
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Mark Schofield
B.S. Chemistry & Biochemistry, University of Massachusetts at AmherstPh.D. Inorganic Chemistry, Massachusetts Institute of TechnologyPost-doc University of Chicago
https://nanohub.org/members/337993
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Vema Reddy Bheeram
Dr. Vema Reddy Bheeram earned his BS degree from Osmania University in 2011 and MS degree in Analytical Chemistry from GITAM University in 2015. He completed his PhD study on Influence of gamma...
https://nanohub.org/members/337514
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Purdue Physical Chemistry Lab CHM37301
16 Aug 2021 | | Contributor(s):: Michael Earl Reppert
This tool is a front-end for content for the Purdue Physical Chemistry Laboratory CHM37301. It fetches updates automatically from the github.com/mreppert/CHM37301content project.