A computational chemistry course for pre-college and pre-calculus students, with code.
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Updated
Feb 10, 2023 - HTML
A computational chemistry course for pre-college and pre-calculus students, with code.
A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.
Workflow tools for high-throughput QC calculations
The Sci-GaIA E-Research Hackfest in Addis Ababa
A collection of notebooks and scripts for the prediction of follow-up compounds in
Dr. Alexey Orlov's personal website.
Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"
casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
Command line tool to generate restraints for conformational sampling for peptide, five-membered ring and six-membered ring systems.
A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.
pip install analoguesplit
Chef Mike's Nanome Plugin Cookbook
Gaussian software job automation. But can be modified for other computational softwares also.
Calculate corrections to thermochemical data from Gaussian output files
A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)
Data used for testing overreact. Includes data related to a manuscript in preparation.
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