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CHEM 870 Tutorial 6b: Binding Energy, DFT, and CO2 Capture II
Online Presentations | 04 Sep 2022 | 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: Computational Methods in Chemistry - Electronic Structure
Courses | 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 3: Gaussian, Charge Density and Spin Density
Online Presentations | 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 6a: Binding Energy, DFT, and CO2 Capture I
Online Presentations | 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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Nafees Uddin
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Kapil Adhikari
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about the output file of GW09
Q&A|Closed | Responses: 0
Hello every one
I have a question about the sotfware “Gaussian 09” which is used in computational chemistry. This software can compute nearly every things of a molecule by various...
https://nanohub.org/answers/question/1111