We introduce KiNetX, a fully automated meta-algorithm for the kinetic simulation and analysis of general (complex and noisy) chemical reaction networks with rigorous uncertainty control. It is designed to cope with method inherent errors in quantum chemical calculations on elementary reaction steps. We developed and implemented KiNetX to possess three features. First, KiNetX identifies and elim...

Interpenetrating networks (IPN) consist of two or more networks of different components which are entangled on a molecular scale and cannot be separated without breaking at least one of the networks. They are of great technological interest because they allow the blending of two or more otherwise incompatible properties or functions, and furthermore synergistic effects might arise from the simu...

Much of the theory on chemical-reaction networks (CRNs) has been developed in ideal-solution limit, where interactions between solutes are negligible. However, there is a large variety phenomena biological cells and soft-matter physics which appear to deviate from behaviour. Particularly striking case liquid-liquid phase separation, typically caused by inter-particle interactions. Here, we revi...

Structure-based topological descriptors of chemical networks enable us the prediction physico-chemical properties and bioactivities compounds through QSAR/QSPR methods. Topological indices are numerical values to represent a graph which characterises graph. One latest distance-based index is Mostar index. In this paper, we study index, Szeged PI <math xmlns="http://www.w3.org/1998/Math/MathML" ...