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1. Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB

   Online Presentations | 13 Oct 2022 | Contributor(s):: Nicole Adelstein

   Participants will get hands-on practice with lessons on Hartree-Fock and basis sets using the nanoHUB tool ORCA and the opportunity to ask questions about teaching with nanoHUB.

2. CHEM 870 Lecture 05: Open Shell, Restricted vs unrestricted using Gaussian

   Online Presentations | 28 Jul 2022 | Contributor(s):: Nicole Adelstein

3. CHEM 870 Lecture 02: Hartree-Fock Continued, Slater Determinants

   Online Presentations | 11 Feb 2022 | Contributor(s):: Nicole Adelstein

4. CHEM 870 Lecture 03: Hartree-Fock and Electron Correlation

   Online Presentations | 11 Feb 2022 | Contributor(s):: Nicole Adelstein

5. 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.

6. CHEM 870 Tutorial 2: Exploring nanoHUB – Ionization Energies and Missing Correlation

   Online Presentations | 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,...

7. 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...

8. CHEM 870 Tutorial 5: Normal Modes and IR Spectroscopy

   Teaching Materials | 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...

9. CHEM 870 Lecture 01: Introduction and Variational Method Review

   Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

10. CHEM 870 Lecture 06: Exchange Energy and the Fermi Hole

    Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

11. 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

12. MSE 498 Lesson 6: DFT

    Online Presentations | 16 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

13. 

    William Ernesto Abarca

    Physics student at University of El Salvador, member of Prof. Dr. Carlos Rudamas Research Group focused in Optical Spectroscopy Applications. Working on theoretical calculations of molecules

    https://nanohub.org/members/56040