Focusing
Robert Paton is a Professor of Chemistry at Colorado State University. The Paton group is focused on computer-aided chemical design
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Colorado State University
- Fort Collins, USA
- http://patonlab.colostate.edu
- @bobbypaton
Highlights
- Pro
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patonlab/GoodVibes Public
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
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patonlab/DBSTEP Public
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
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patonlab/Kinisot Public
Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
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patonlab/pyDFTD3 Public
Python version of Grimme's D3-dispersion correction for Gaussian input/output
16 contributions in the last year
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February 2023
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