Changes: Introduce Pathfinder, a graph-based approach to analyze how compounds are connected via reactions while considering kinetic and stoichiometric constraint
For the modelling of chemistry we use undirected, labelled graphs as explicit models of molecules an...
Visualization by computer graphics is great help for students to have images in the molecular level....
Many intermolecular chemical interactions persist across length and timescales and can be considered...
Changes: Introduce Flasks to the reaction networks (aggregates of stable non-bonded complexes) ...
Python rewrite, and open source release with the following initial features: Scriptable framework...
Changes: Add improved handling of kill (SIGINT) and terminate (SIGTERM) signals to engines, inclu...
Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical ...
Initial features: Connection manager for MongoDB servers Definition of specialized classes for d...
This release accompanies the final revision(s) of the accompanying manuscript, which is under review...
Changes: Added an interface to Serenity that provides a map, mapping orbitals between multiple st...
Changes (require updates): Structures are now sorted into aggregates which can be Compounds or Fl...
Many important processes in the world are controlled by chemical kinetics, from the combustion of fu...
Proposing and testing mechanistic hypotheses stands as one of the key applications of contemporary c...
In many scientific fields, there is an interest in understanding the way in which chemical networks ...
Chemical graph generators are software packages to generate computer representations of chemical str...
For the modelling of chemistry we use undirected, labelled graphs as explicit models of molecules an...
Visualization by computer graphics is great help for students to have images in the molecular level....
Many intermolecular chemical interactions persist across length and timescales and can be considered...
Changes: Introduce Flasks to the reaction networks (aggregates of stable non-bonded complexes) ...
Python rewrite, and open source release with the following initial features: Scriptable framework...
Changes: Add improved handling of kill (SIGINT) and terminate (SIGTERM) signals to engines, inclu...
Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical ...
Initial features: Connection manager for MongoDB servers Definition of specialized classes for d...
This release accompanies the final revision(s) of the accompanying manuscript, which is under review...
Changes: Added an interface to Serenity that provides a map, mapping orbitals between multiple st...
Changes (require updates): Structures are now sorted into aggregates which can be Compounds or Fl...
Many important processes in the world are controlled by chemical kinetics, from the combustion of fu...
Proposing and testing mechanistic hypotheses stands as one of the key applications of contemporary c...
In many scientific fields, there is an interest in understanding the way in which chemical networks ...
Chemical graph generators are software packages to generate computer representations of chemical str...
For the modelling of chemistry we use undirected, labelled graphs as explicit models of molecules an...
Visualization by computer graphics is great help for students to have images in the molecular level....
Many intermolecular chemical interactions persist across length and timescales and can be considered...
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