Paton Lab | Colorado State University
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7
repositories owned by
Paton Lab | Colorado State University
GoodVibes
124
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49
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Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
CASCADE
51
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12
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CAlculation of NMR using Deep LEarning
DBSTEP
45
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9
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DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
FullMonte
16
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9
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Automated Monte Carlo Conformational Searching with Python
Kinisot
19
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4
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Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
pyQRC
30
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16
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Quick Reaction Coordinate using Python
pyDFTD3
15
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7
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Python version of Grimme's D3-dispersion correction for Gaussian input/output