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Chemistry.md

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Analytical chemistry, Cheminformatics, Crystallography, Nanochemistry, Quantum/Nuclear chemistry ...


Chemistry

  • ChemicalKinetics.jl :: Simulation, Bayesian inference and Bayesian model selection for chemical kinetics in Julia.
  • Gillespie.jl :: Stochastic Gillespie-type simulations using Julia.
  • MethylUtils.jl :: Utilities for bisulfite sequencing data.
  • Qlab.jl :: is a data manipulation and analysis tool based on the Savitzky–Golay filter - a digital filter that can be applied to a set of digital data points for the purpose of smoothing the data to increase the signal-to-noise ratio without greatly distorting the signal. Savitzky and Golay's paper is one of the most widely cited papers in the "Analytical Chemistry" journal.
  • Synchrony.jl :: Coherence/phase-locking statistics in Julia.
  • ThermodynamicsTable.jl :: Thermodynamics table for critical values, heat capacity, etc..
Resources

Material Science

  • BucklingOfPipes.jl :: This package investigates the buckling behavior of composite pipes, e.g. in long horizontal reach holes.
  • ClassicalLaminateTheory.jl :: Laminate model functions used in EDX course "AA432x Composite Materials Overview for Engineers" by K.Y.Lin.

Molecular Chemistry

  • Jumos.jl :: JUlia MOlecular Simulation package.

Quantum Chemistry

  • DynamicTimeWarp.jl :: Implement Dynamic Time Warping for sequence alignment in Julia.
  • JuliaQuantum, is the umbrella Org for Quantum chemistry, Lindblad dynamics, Quantum tensor network, information and computation, etc...
  • Cliffords.jl :: This library allows for efficient calculation of Clifford circuits by tracking the evolution of X and Z generators (the so-called tableau representation). Ref: http:https://en.wikipedia.org/wiki/Clifford_algebra
  • pyquante2 :: PyQuante is a Quantum Chemistry suite written in Python, with Julia support for HF and methods for integrals.
  • QSimulator.jl :: Unitary and Lindbladian evolution of quantum states in Julia.