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Experiment Repository Creation Request for Quantum Chemistry Lab IIITH #707

Open sravanthimodepu opened 3 years ago

sravanthimodepu commented 3 years ago

Repository Creation Request

Use this to get your experiment repository created or updated on GitHub under Virtual Labs organization.

  1. Coordinating Institute: IIITH

  2. Approver’s Name:

  3. Approved Proposal:

  4. Primary GitHub Handle Details:

    Name: Virtual Labs
    GitHub Handle: virtual-labs
    Email id: hosting@vlabs.ac.in

  5. Secondary GitHub Handle Details:

    Name: Sravanthi Modepu
    GitHub Handle: sravanthimodepu
    Email id: sravanthimodepu@vlabs.ac.in

Following are the 10 experiments in the Quantum Chemistry lab :

  1. UV-Visible Spectroscopy of Conjugated Molecules
  2. Vib-rotational Spectroscopy of Hydrogen Chloride
  3. Geometry Optimization using ab initio quantum calcuations
  4. Calculation of Vibrational Frequency of Molecules and Visualization of Normal Modes
  5. Huckel Molecular Orbital Theory
  6. Conformational Analysis of 1,2-dichloroethane
  7. Transition State Calculation for a SN2 reaction
  8. Eigen systems: Geometrical Intepretation
  9. Geometry Optimization of Molecules
pavanchow commented 3 years ago

@sravanthimodepu Please find the links for Quantum Chemistry Lab experiments and populate the repositories with sources of the experiments as detailed in Step 4 of the migration document.

  1. UV-Visible Spectroscopy of Conjugated Molecules - https://github.com/virtual-labs/exp-conjugated-molecules-iiith

  2. Vib-rotational Spectroscopy of Hydrogen Chloride - https://github.com/virtual-labs/exp-hydrogen-chloride-iiith

  3. Geometry Optimization using ab initio quantum calcuations - https://github.com/virtual-labs/exp-geometry-optimization-iiith

  4. Calculation of Vibrational Frequency of Molecules and Visualization of Normal Modes - https://github.com/virtual-labs/exp-vibrational-frequency-iiith

  5. Huckel Molecular Orbital Theory - https://github.com/virtual-labs/exp-huckel-molecular-orbital-iiith

  6. Conformational Analysis of 1,2-dichloroethane - https://github.com/virtual-labs/exp-conformational-analysis-iiith

  7. Transition State Calculation for a SN2 reaction - https://github.com/virtual-labs/exp-sn2-reaction-iiith

  8. Eigen systems: Geometrical Intepretation - https://github.com/virtual-labs/exp-geometrical-intepretation-iiith

  9. Geometry Optimization of Molecules - https://github.com/virtual-labs/exp-geometry-optimization-molecules-iiith

pavanchow commented 3 years ago

Adding 2 experiment repositories to the lab :

  1. Frequency Analysis for a SN2 reaction: https://github.com/virtual-labs/exp-frequency-analysis-iiith
  2. Intrinsic Reaction Co-ordinate for a SN2 reaction: https://github.com/virtual-labs/exp-intrinsic-reaction-iiith
b30wulffz commented 3 years ago

Following Experiments can be archived:

Reason:

Note: There is some good amount of data present in the above mentioned experiments' repositories which might be useful in future. Hence I suggest to just de-link the repositories from lab, and archive them, instead of deleting.

b30wulffz commented 3 years ago

There is a change in the title for experiment 2: "Vib-rotational Spectroscopy of Carbon Di Oxide"

[Originally: Vib-rotational Spectroscopy of Hydrogen Chloride - https://github.com/virtual-labs/exp-hydrogen-chloride-iiith]

pavanchow commented 3 years ago

@b30wulffz Mentioned experiments are archived, and renamed experiment 2 to "Vib-rotational Spectroscopy of Carbon Di Oxide" - https://github.com/virtual-labs/exp-carbon-di-oxide-iiith/