Journal of Mathematical Chemistry
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On the recognition of structural features: Some general problems illustrated by hamiltonian paths in polyhexes
Journal of Mathematical Chemistry - Tập 8 - Trang 77-87 - 1991
Human and machine recognition skills are discussed, though not comprehensively reviewed, and some of the difficulties are illustrated by algorithms written to search for Hamiltonian paths in polyhexes. The most successful strategy for this is based upon the “branching graph”, a recently introduced graph-theoretical device which can aid the recognition of edges that arenot part of a Hamiltonian pat......
A new fourth-order family for solving nonlinear problems and its dynamics
Journal of Mathematical Chemistry - Tập 53 Số 3 - Trang 893-910 - 2015
Position-momentum Heisenberg uncertainty in Gaussian enfoldments of Euclidian space
Journal of Mathematical Chemistry - Tập 51 - Trang 420-426 - 2012
Gaussian enfoldments have been derived from the form of general Gaussian functions centered at arbitrary positions in Euclidian space. Every point of Euclidian space acts in this way as the center of a Gaussian function defined in position space. Using the position-momentum Fourier transform in the quantum mechanical way and applied into the position functions of the Gaussian Euclidian enfoldment,......
Complete solution for two coupled spin-1/2 nuclei evolving under chemical shift and dipolar interaction
Journal of Mathematical Chemistry - - 1994
Improving the diagnostic yield of magnetic resonance spectroscopy for pediatric brain tumors through mathematical optimization
Journal of Mathematical Chemistry - Tập 54 - Trang 1461-1513 - 2016
Brain tumors are the leading cause of cancer-related deaths among children. Increasing attention in pediatric neuro-oncology has been given to magnetic resonance spectroscopy (MRS). Notwithstanding the important achievements, the potential of MRS for pediatric neuro-oncology is yet to be realized. This is largely due to reliance upon inadequate signal processing methods based upon the fast Fourier......
Intrinsic chirality of multipartite graphs
Journal of Mathematical Chemistry - Tập 51 - Trang 1853-1863 - 2013
We classify which complete multipartite graphs are intrinsically chiral.
Exponential type complex and non-Hermitian potentials within quantum Hamilton–Jacobi formalism
Journal of Mathematical Chemistry - - 2007
PT-/non-PT-symmetric and non-Hermitian deformed Morse and Pöschl-Teller potentials are studied first time by quantum Hamilton–Jacobi approach. Energy eigenvalues and eigenfunctions are obtained by solving quantum Hamilton–Jacobi equation.
Obrechkoff two-step method fitted with Fourier spectrum for undamped Duffing equation
Journal of Mathematical Chemistry - Tập 58 - Trang 717-734 - 2020
A new kind of Obrechkoff two-step method with Fourier spectrum for the numerical solution of undamped Duffing equation is constructed in this paper.
This kind of Obrechkoff two-step method is based on a new family of Obrechkoff two-step method which incorporates odd order derivatives to improve the accuracy, and is derived by the Fourier-fitting technique. The stability analysis and error analysis......
A parallel study of Ni@Si12 and Cu@Si12 nanoclusters
Journal of Mathematical Chemistry - Tập 46 - Trang 971-980 - 2009
The Ni@Si12 and Cu@Si12 clusters are studied in parallel within the framework of the density functional theory using the hybrid functional of Becke-Lee, Parr and Yang (B3LYP), emphasizing the differences and similarities in structural and electronic properties. The dominant structures for both clusters are a distorted hexagonal structure of Cs symmetry and a distorted octahedral structure of D2d. ......
Pseudospectral methods of solution of the Schrödinger equation
Journal of Mathematical Chemistry - - 2008
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