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.
The Sci-GaIA E-Research Hackfest in Addis Ababa
A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.
Workflow tools for high-throughput QC calculations
Dr. Alexey Orlov's personal website.
Command line tool to generate restraints for conformational sampling for peptide, five-membered ring and six-membered ring systems.
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"
Chef Mike's Nanome Plugin Cookbook
casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
pip install analoguesplit
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)
Gaussian software job automation. But can be modified for other computational softwares also.
Data used for testing overreact. Includes data related to a manuscript in preparation.
A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.
Documentation and development website for Avogadro2
A collection of notebooks and scripts for the prediction of follow-up compounds in
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