Journal of Mathematical Chemistry

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Quenching of Flame Propagation Through Endothermic Reaction
Journal of Mathematical Chemistry - Tập 32 Số 1 - Trang 73-98 - 2002
Simon, Peter L., Kalliadasis, Serafim, Merkin, John H., Scott, Stephen K.
The propagation of a premixed laminar flame supported by an exothermic chemical reaction under adiabatic conditions but subject to inhibition through a parallel endothermic chemical process is considered. The temperature dependence of the reaction rates is assumed to have a generalised Arrhenius type form with an ignition temperature, below which there is no reaction. The heat loss through the end...... hiện toàn bộ
A symmetrized Hückel analysis of carbon cages of Ih point group symmetry
Journal of Mathematical Chemistry - Tập 23 - Trang 263-276 - 1998
David B. Redmond, Charles M. Quinn, Patrick W. Fowler
Some new aspects of qualitative molecular-orbital theory are developed within the context of group theory and a symmetrized Hückel approximation. Conclusions concerning the eigenvalue sums for sets of eigenfunctions of the same symmetries, the occurrence of repetitions of symmetry-adapted projections and the relations between eigenvalues of Γg and Γu symmetries are exemplified using the 120 cage s...... hiện toàn bộ
Non-Hermitian Hydrogen atom
Journal of Mathematical Chemistry - Tập 51 - Trang 1990-2000 - 2013
Juan M. Romero, O. González-Gaxiola, R. Bernal-Jaquez
We have constructed a set of non-Hermitian operators that satisfy the commutation relations of the $$SO(3)$$ -Lie algebra. Using these set of operators we have constructed a non-Hermitian Hamiltonian corresponding to the Hydrogen atom that include...... hiện toàn bộ
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
E. C. Kirby
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...... hiện toàn bộ
Unified treatment of complete orthonormal sets of functions in coordinate, momentum and four-dimensional spaces and their expansion and one-range addition theorems
Journal of Mathematical Chemistry - Tập 42 - Trang 991-1001 - 2006
I. I. Guseinov
The simpler formulas are derived for the complete orthonormal sets of exponential- type orbitals, momentum space orbitals and hyperspherical harmonics and their expansion and one-range addition theorems. The continuum states are not properly included in these functions. The analytical formulas are also obtained for the overlap integrals over Ψα-ETOs, their extensions to momentum and four-dimension...... hiện toàn bộ
Molecular modeling of sigma receptor ligands: A model of binding based on conformational and electrostatic considerations
Journal of Mathematical Chemistry - - 1991
Tamara Gund, Kanhiya L. Shukla, Tsung‐Ping Su
Molien generating functions and integrity bases for the action of the $${{\mathrm {SO(3)}}}$$ and $${{\mathrm {O(3)}}}$$ groups on a set of vectors
Journal of Mathematical Chemistry - Tập 59 - Trang 2294-2326 - 2021
Guillaume Dhont, Patrick Cassam-Chenaï, Frédéric Patras
The construction of integrity bases for invariant and covariant polynomials built from a set of three dimensional vectors under the $${{\mathrm {SO(3)}}}$$ and $${{\mathrm {O(3)}}}$$ symmetries is...... hiện toàn bộ
A combination of Clar number and Kekulé count as an indicator of relative stability of fullerene isomers of C60
Journal of Mathematical Chemistry - Tập 48 - Trang 733-740 - 2010
Heping Zhang, Dong Ye, Yunrui Liu
Kekulé count is not as useful in predicting the thermodynamic stability of fullerenes as it is for benzenoid hydrocarbons. For example, the Kekulé count of the icosahedral C60, the most stable fullerene molecule, is surpassed by its 20 fullerene isomers (Austin et al. in Chem Phys Lett 228:478–484, 1994). This article investigates the role of Clar number in predicting the stability of fullerenes f...... hiện toàn bộ
An Application of the Dynamical Lie Algebraic Method to Potential Energy Surface of the Stable Linear Asymmetric Tetratomic Molecules
Journal of Mathematical Chemistry - Tập 35 - Trang 297-307 - 2004
Xiaoyan Wang, Shiliang Ding
Potential energy surfaces play an important role in studying theoretical chemistry. In the present paper, we first use the dynamical symmetry group G = U 1(4) ⊗ U 2(4) ⊗ U 3(4) to get the expression of the potential energy surface for the stable linear asymmetric tetratomic molecules with the stretching vibration and the dissociation energy. The method can be applied to a number of stable tetratom...... hiện toàn bộ
A Gaussian holographic theorem and the projection of electronic density functions into the surface of a sphere
Journal of Mathematical Chemistry - Tập 48 - Trang 914-924 - 2010
Ramon Carbó-Dorca, Emili Besalú
A theorem, associated to the holographic nature of general Gaussian functions, is employed to describe holographic projections of electronic density model functions, both in position and momentum spaces, over the surface of a sphere.
Tổng số: 2,392   
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