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
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"
Chef Mike's Nanome Plugin Cookbook
casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
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.
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
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
A collection of notebooks and scripts for the prediction of follow-up compounds in
Real time monitoring and visualization of Amber MD simulations
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