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Using nanoHUB for Computational Methods in Chemistry
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Nicole Adelstein, Department of Chemistry @ SFSU
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nanoHUB for teaching computation
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Computational Methods in Chemistry
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Computational Methods in Chemistry
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Reference Textbooks
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Applications of Molecular Mechanics calculations to macromolecules
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Electronic Structure and Quantum Properties of atoms, molecules, and solids
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Electronic Structure Tutorials
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Tutorial 1: Getting to know Nano-Hub and Ab-initio Calculations with H2
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Tutorial 1: Click 'Simulate' and the job will start running.
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Tutorial 2: Ionization energies and missing correlation with He
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Tutorial 4: Normal modes and IR spectroscopy
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Tutorials 3 and 6 were run on our Chemistry cluster
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Adelstein coding & data science activities at SFSU
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Thank you so much!
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Questions!
Description:
Explore a comprehensive webinar on teaching electronic structure methods in chemistry using nanoHUB simulation tools. Learn how Dr. Nicole Adelstein from San Francisco State University incorporates computational chemistry into her curriculum for master's and upper-division students. Gain hands-on experience with Hartree-Fock and basis set lessons using the ORCA tool. Discover the course structure, tutorial assignments, and practical applications of molecular mechanics and electronic structure calculations. Get insights into teaching strategies, reference textbooks, and the integration of coding and data science activities in chemistry education. Access valuable resources, including the ORCA tool and course materials, to enhance your understanding of computational methods in chemistry.

Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB

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Using nanoHUB for Computational Methods in Chemistry