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- SHYI-LONG LEE, YEUNG-LONG LUO, BRUCE E. SAGAN, YEONG-NAN YEH
- 2004

A multilevel circulant is defined as a graph whose adjacency matrix has a certain block decomposition into circulant matrices. A general algebraic method for finding the eigenvectors and the eigenvalues of multilevel circulants is given. Several classes of graphs, including regular polyhedra, suns, and cylinders can be analyzed using this scheme.

- Prabhat K Sahu, Shyi-Long Lee
- Journal of molecular modeling
- 2008

The effect of microsolvation on zwitterionic glycine, considering both (-NH3(+)) as proton donor and (-COO(-)) as proton acceptor at correlated ab initio (MP2) level and density functional methods (B3LYP, PW91, MPW1PW91 and PBE) using 6-311++G** basis set has been reported. DFT methods have been employed so as to compare the performance/quality of different… (More)

- Ajay Chaudhari, Prabhat K Sahu, Shyi-Long Lee
- The Journal of chemical physics
- 2004

Various configurations were investigated to find the most stable structures of glycine-(water)3 complex. Five different optimized conformers of glycine-(water)3 complex are obtained from density functional theory calculations using 6-311++G* basis set. Relaxation energy and many body interaction energies (two, three, and four body) are also calculated for… (More)

Multifractal scaling analysis is applied to the growing surfaces of random deposition model. The effect of number of deposited particles and lattice size on multifractal spectra is studied. Three cases of the growing surfaces are considered: (1) Same total number of particles deposited on different square lattice so that the number of particles deposited… (More)

- Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Ludwik Adamowicz, Shigeru Nagase
- J. Comput. Meth. in Science and Engineering
- 2006

The paper reports computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of five isomers of Ca@C72 are presented as an illustration, using the Gibbs energy based on density-functional theory computations. Anharmonicity effects are probed on a simple model system of C6.… (More)

- Mengistu Gemech Menkir, Shyi-Long Lee
- Organic & biomolecular chemistry
- 2016

The mechanism and regioselectivity of the intramolecular hydroarylation of phenyl propargyl ether catalyzed by indium in gas and solvent phases were investigated by means of the density functional theory method. The computed results revealed that the reaction proceeds through initial π-coordination of the propargyl moiety to the catalyst, which triggers the… (More)

- Rama K. Mishra, Ying-Ting Lin, Shyi-Long Lee
- Journal of Chemical Information and Computer…
- 1999

A graph theoretically formulated circumscribing algorithm for the fullerene growth mechanism has been analyzed using the quantum chemical AM1 method. Following different routes, two small fullerenes C28 (Td and D2) and C26 (D3h) have been constructed from monocyclic/polycyclic precursors and circumscribed with appropriate carbon belts. The deformation… (More)

- SHYI-LONG LEE
- 1997

Ž . Monte Carlo simulations of Eley]Rideal ER mechanisms with fixed and varying Ž . sticking probabilities, p, as well as a three-step catalytic reaction TCR over fractal surfaces were performed to examine the morphological effect on the above-mentioned reactions. The effect of decay and enhancing profiles on the reaction probability Ž . distribution RPD… (More)

The ring-collapse mechanism of C24 (D6d) has been analyzed using semiempirical AM1 and B3LYP/cc-pVDZ methods. Based on the ring-stacking/circumscribing model, two precursors are selected. Transition states and intermediates are located and energetics are computed. Before the stacking begins, the precursor and belt reach a suitable relative orientation… (More)

- Srinivasadesikan Venkatesan, Shyi-Long Lee
- Journal of molecular modeling
- 2012

The preferential interactions of glycine betaine (GB) with solvent components and the effect of solvent on its stability have been examined. In particular, the microsolvation of organic osmolyte and widely important osmoprotectant in nature as glycine betaine has been reported by using M06 method. A number of configurations (b(X) (a-z)) of the clusters for… (More)