ChemKinDroid

ChemKinDroid

Description & Use: ChemKinDroid is an app devoted to modelling of chemical reactions in time. Its core capabilities are based on a modified version of the Chemik program (author of the original code: Štěpán Roučka). Extensive kinetic databases on numerous inorganic, generalized organic reactions as well as representative selection of inorganic equilibrium data to provide the rough estimations on non-tabulated simple reactions are included. For the possibility of other reactions rate estimations, XTB (authors: C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, P. Shushkov, M. Stahn, H. Neugebauer, J.-M. Mewes, V. Asgeirsson, C. Bauer, J. Koopman) executable is also provided to enable the reaction path calculations in the frame of metadynamics approach. Except from the standard text output, plotting capabilities maintained by GNUPLOT (authors: Thomas Williams, Colin Kelley) are available. All the programs features are available offline.

Warning about the computational accuracy: The rate constants included in the app are taken from the literature (the original sources are cited). However, as a whole, they do not provide a consistent database for any system accurate description. Those estimated directly in the app (either from the thermodynamic data, or by metadynamics) might also lack the accuracy needed. Therefore, the authors strongly discourage the users from using the included data for productive work.

IMPORTANT !!! Although this app is composed of open-source codes and resources, licenses for some components require the users to cite the original references when publishing the results. Please check all the licensing information under the buttons 'License' and 'About the app'. All the users of the ChemKinDroid app comply by downloading, installing and using it with all the licensing conditions of the individual software components and take the responsibility for keeping them.

License: The ChemKinDroid app repository (except from the binary content in /app/src/main/jniLibs/) itself is covered by GPL3 license. However, the included third-party software as well as the corresponding documentation retains the original licenses - please see the individual entries below. App source code: https://github.com/alanliska/ChemKinDroid

Contact: Compilation of the source code for Android as well as the Android app development was done by Alan Liška (alan.liska@jh-inst.cas.cz) and Veronika Růžičková (sucha.ver@gmail.com), J. Heyrovský Institute of Physical Chemistry of the CAS, v.v.i., Dolejškova 3/2155, 182 23 Praha 8, Czech Republic. Website: http://www.jh-inst.cas.cz/~liska/MobileChemistry.htm

List of used third-party software: ACPDFVIEW, ANDROID SHELL, BLAS, CHEMIK, CPCM-X, DFTD4, GNUPLOT, JPEG, LAPACK, LIBGD, MCTC-LIB, MOLALIGNLIB, MOLCANVAS, MSTORE, MULTICHARGE, NUMSA, OPENBABEL, OPSIN, PNG, S-DFTD3, STD2, TBLITE, TEST-DRIVE, TOML-F, X11-BASIC, XTB, ZLIB.

More info on licenses & references - please refer to the licensing information inside of the app.