13-11-2012 | Ying Liu, Yue Liu, Michael G. B. Drew, Journal of Mathematical Chemistry, 2012

Straightforward mathematical techniques are used innovatively to form a coherent theoretical system to deal with chemical equilibrium problems. For a systematic theory it is necessary to establish a system to connect different concepts. This paper shows the usefulness and consistence of the ...

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13-11-2012 | Ying Liu, Yue Liu, Michael G. B. Drew, Journal of Mathematical Chemistry, 2012

Equilibrium theory occupies an important position in chemistry and it is traditionally based on thermodynamics. A novel mathematical approach to chemical equilibrium theory for gaseous systems at constant temperature and pressure is developed. Six theorems are presented logically which ...

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11-11-2012 | Johannes W. R. Martini, Martin Schlather, G. Matthias Ullmann, Journal of Mathematical Chemistry, 2012

In the first part of this work we formulated the decoupled sites representation for two different types of ligands and highlighted special properties of the case of n binding sites for ligand L 1 and one binding site for ligand L 2. Moreover, for this case, we identified the microstate ...

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07-11-2012 | Johannes W. R. Martini, Martin Schlather, G. Matthias Ullmann, Journal of Mathematical Chemistry, 2012

The decoupled sites representation (DSR) for one type of ligand allows to regard complex overall titration curves as sum of classical Henderson-Hasselbalch (HH) titration curves. In this work we transfer this theoretical approach to molecules with different types of interacting ligands (e.g. ...

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02-11-2012 | Ramon Carbó-Dorca, Emili Besalú, Journal of Mathematical Chemistry, 2012

Extended function spaces defined over the real field are defined as vector spaces made by the Cartesian product of a real Euclidian space and a real function space. This construct is related to the Holographic Electronic Density Theorem and to the stereographic projection of quantum ...

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31-10-2012 | Qunyi Bie, Qiru Wang, Journal of Mathematical Chemistry, 2012

Stationary patterns of a two-cell coupled isothermal chemical system with arbitrary powers of autocatalysis are considered. Firstly, we obtain the stability of the unique positive constant equilibrium solution for the system. Then, based on a priori estimates, non-existence and existence of ...

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30-10-2012 | E. Romera, R. del Real, M. Calixto, S. Nagy, Á. Nagy, Journal of Mathematical Chemistry, 2012

Rényi entropies and variances are determined in the vibron model. They provide a sharp detector for the quantum (shape) phase transition (from linear to bent) at the critical value ξc of a control parameter ξ. Numerical results are complemented and compared with a variational approximation in ...

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28-10-2012 | Vladimir R. Rosenfeld, Douglas J. Klein, Journal of Mathematical Chemistry, 2012

The present paper extends our previous discussion of paper I on “Overall Counts”, still focusing on enumerations of substitutional isomers with restrictive positioning of ligands. But now, we address the counts of such isomers with a specified subsymmetry of the symmetry of the parent ...

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20-10-2012 | Saihua Liu, Jianping Ou, Journal of Mathematical Chemistry, 2012

A polyomino graph is a finite plane 2-connected bipartite graph every interior face of which is bounded by a regular square of side length one. Let k be a positive integer, a polyomino graph G is k-resonant if the deletion of any i ≤ k vertex-disjoint squares from G results in a graph either ...

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19-10-2012 | Metin Demiralp, Burcu Tunga, Journal of Mathematical Chemistry, 2012

This is the third and therefore the final part of a trilogy on probabilistic evolution approach. The work presented here focuses on the probabilistic evolution determination for the state variables of a many particle system from classical mechanical point of view. Probabilistic evolution ...

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