Journal of Mathematical Chemistry
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Reductive enhanced multivariance product representation for multi-way arrays
Journal of Mathematical Chemistry - Tập 52 - Trang 2546-2558 - 2014
The main purpose of this work is to develop a new multi-way decomposition technique by considering statistical structure of target multi-way array. To this end enhanced multivariance products representation (EMPR), which is an expansion extended from high dimensional model representation (HDMR), is used. EMPR provides quite successful results on representation and approximation of multivariate fun...... hiện toàn bộ
Rational groups and integer-valued characters of Thompson group Th
Journal of Mathematical Chemistry - Tập 49 - Trang 1416-1423 - 2011
According to the main result of W. Feit and G. M. Seitz (Illinois J Math 33(1):103–131, 1988), the Thompson group Th is non-rational or unmatured group (S. Fujita in Bull Chem Soc Jpn 71:2071–2080, 1998). Using the concept of markaracter tables proposed by S. Fujita (Bull Chem Soc Jpn 71:1587–1596, 1998), we are able to obtain tables of integer-valued characters for finite unmatured groups. In thi...... hiện toàn bộ
Approximate symmetry-breaking in the independent particle model of monocyclic completely conjugated polyenes
Journal of Mathematical Chemistry - Tập 44 - Trang 88-120 - 2007
We examine the singlet stability of symmetry adapted, restricted Hartree-Fock (RHF) solutions and the implied symmetry breaking for various planar, π-electron systems with conjugated double bonds as described by the semiempirical Pariser-Parr-Pople Hamiltonian. In particular, we explore the energy and charge- density waves (CDWs) in various real and hypothetical structures that result by a systema...... hiện toàn bộ
Close-to-zero eigenvalues of the rooted product of graphs
Journal of Mathematical Chemistry - Tập 59 - Trang 1526-1535 - 2021
The construction of vertex-decorated graphs can be used to produce derived graphs with specific eigenvalues from undecorated graphs, which themselves do not have such eigenvalues. An instance of a decorated graph is the rooted product G(H) of graphs G and H. Let
$$F = (V, E)$$
be a molecular graph...... hiện toàn bộ
Electron pairing and chemical bonds. Molecular structure from the analysis of pair densities and related quantities
Journal of Mathematical Chemistry - Tập 23 - Trang 85-103 - 1998
The Fermi holes are presented as a new means of analysis and visualisation of molecular structure. Based on these quantities it is possible to get clear and highly visual insight into the structure of molecular fragments (functional groups) even in molecules with complex bonding patterns like multicenter bonding, hypervalence, etc. In addition to allowing the detection and localization of multicen...... hiện toàn bộ
Local controllability of reactions
Journal of Mathematical Chemistry - Tập 24 - Trang 1-14 - 1998
This paper is devoted to the study of local controllability of chemical reactions. After a brief introduction we give a sufficient condition of local controllability of chemical reactions. We show the use of our condition on a series of examples. In the last section we mention some unsolved problems.
Optimal homotopy analysis method for the non-isothermal reaction–diffusion model equations in a spherical catalyst
Journal of Mathematical Chemistry - - 2018
Perturbation theory for confined systems
Journal of Mathematical Chemistry - Tập 52 - Trang 174-177 - 2013
We discuss the application of perturbation theory to a system of particles confined in a spherical box. A simple argument shows that the particles behave almost independently in sufficiently strong confinement. We choose the helium atom with a moving nucleus as a particular example and compare results of first order with those for the nucleus clamped at the center of the box. We provide a suitable...... hiện toàn bộ
Reassessing the transformation step in factor theory. The case for a non-orthogonal transformation matrix
Journal of Mathematical Chemistry - Tập 7 - Trang 363-383 - 1991
The existing factor rotational methods (an assortment of orthogonal, oblique and simplex techniques) are assessed for their potential to be generalized for use at higher dimensions (i.e. above threefold factor space). An answer is sought to the problem of why the application of an orthogonal rotation results in mathematical solutions (those containing negative entries) rather than all positive sol...... hiện toàn bộ
On the characteristic polynomials of spirographs and related graphs
Journal of Mathematical Chemistry - - 1991
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