Search Results for "kinetic"

...Theory Comput. 11 (2015), 2517-2524 L.C.Kröger, W.A.Kopp, M.Döntgen, K.Leonhard, "Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations", J. Chem. Theory Comput. 13 (2017), 3955-3960 M.Döntgen, F.Schmalz, W.A.Kopp, L.C.Kröger, K.Leonhard, "Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations", J. Chem. Inf. Model. 58 (2018), 1343-1355 Check the Wiki for bug reports and fixes.

ThermV thermal analysis software package aims to provide the most sophisticated automatic analysis of thermal analysis data (TG/DTG, DTA and DSC). It offers new algorithm for concurrent peak deconvolution at different heating rates and provides full kinetic analysis of these data, including isoconversional methods for Ea, determination of reaction model and full kinetic triplet, Avrami coefficients, and dimensionality of crystal growth for reactions in the solid state. The project is currently in alpha stage, where individual modules will be provided for data analysis. The modules for peak deconvolution, peak profile analysis and determination of Ea and lnA will be provided first. ...

A Ren'Py kinetic novel about fate, secrets to be told and the difficulty to share with with others and be who you really are. Réalisé avec le moteur Ren'Py, un récit interactif sur le destin, les secrets et la difficulté à les partager, ainsi que la difficulté a assumer qui on est vraiment

This SF project still under development. Use http://mudshark.brookes.ac.uk/ScrumPy while this message remains Comprehensive and extensible metabolic modelling tool. Kinetic and Structural modelling in a python environment. Includes MCA, Null-space, Elementary modes, FBA, a modelling oriented interface to MetaCyc, plotting and more.

PyKMC is a work in progress on-the-fly kinetic Monte Carlo package. It currently allows for automatic defect-decomposition, lattice minimisation, NEB and String saddle point calculations and RAT transition searches - using LAMMPS or LBOMD.

Synthetic Biology Software Suite (SynBioSS) is composed of a wiki for biochemical kinetic constants, a graphical interface for simulating synthetic biological pathways, and a simulator that runs on either a desktop or supercomputer.

This software can be used to calculate thermochemical and kinetic quantities like, enthalpy, entropy, heat capacity and transition state theory rate constants from spectroscopic/quantum data.

Python program for fitting rate constants to primarily kinetic data as 1st or 2nd order kinetics or autocatalysis. It also allows specific noise cancelling, data smoothing by fourrier transform, box averaging and flowing mean. For Python 2.6 or earlier.