研究成果目錄：
1. Shyi-Long Lee, (1979), "Theoretical Investigations of Double Well Potential
System", Master Thesis, National Tsing-Hua University, Hsin-Chu, Taiwan. (in
Chinese)
2. San-Yan Chu and Shyi-Long Lee, (1980), "Comparison Between Intervalence
Charge Transfer and Molecular Tautomerism", Intern. J. Quantum Chem., 18,
307-310.
3. San-Yan Chu and Shyi-Long Lee, (1980), "Sudden Polarization, Intervalence
Charge Transfer and Resonance", Chem. Phys. Lett., 71, 363-367.
4. Shyi-Long Lee, (1982), "Analysis of Citation Indices of Articles of Nobel
Laureates in Chemistry and Physics", Physics Quarterly (The Phys. Soc. ROC), 4,
16. (in Chinese)
5. San -Yan Chu, Tieh-Seng Lee and Shyi-Long Lee, (1982), "Some Comments on
the Dynamic Spin Polarization Effect", Chem. Phys. Lett., 91, 17-20.
6. San -Yan Chu and Shyi-Long Lee, (1983), "Charge Localization in Solvated Ion
and Molecular Core- Hole State", Chem. Phys. Lett., 98, 482-484.
7. San -Yan Chu, Tieh-Seng Lee and Shyi-Long Lee, (1984),"Activation and
Propagation of Electron-Transfer Chain Reactions", J.Phys. Chem., 88, 2809-2811.
8. Shyi-Long Lee, (1984), "Charge Distribution and Charge Transfer in Molecular
Systems", Ph. D. Dissertation, National Tsing-Hua University, Hsin-Chu, Taiwan.
(in Chinese)
9. San -Yan Chu, Tieh-Seng Lee and Shyi-Long Lee, (1985), "CI Matrix Element
Interpretation of Aromaticity", J. Mol. Struct. (THEOCHEM), 24, 287-290.
10. San -Yan Chu and Shyi-Long Lee, (1985), "Hypervalent Molecules and Peripheral
Orbitals", J. Chem. Educ., 62, 857-858.
11. Shyi-Long Lee and San -Yan Chu, (1985), "Charge Localization of Some Highly
Polarizable Systems", J. Chin. Chem. Soc., 32, 221-229.
12. Shyi-Long Lee, Robert R. Lucchese and San-Yan Chu, (1987), "Topological
Analysis of Eigenvectors of the Adjacency Matrices in Graph Theory: The Concept
of Internal Connectivity", Chem. Phys. Lett., 137, 279-284.
13. Shyi-Long Lee and Robert R. Lucchese, (1988), "Simulation of Heavy Ion Induced
Desorption of Bio- molecules from Surface Using the Popcorn Model", Surf. Sci.,
193, 486-500.
14. Shyi-Long Lee, Batcha Ibrahim Noor and Robert R.Lucchese, (1988), "Thermal
-1-
Model for High-Energy Particle Induced Desorption", Abstracts of Papers of the
Am. Chem. Soc., 195, 122.
15. Shyi-Long Lee and Robert R.Lucchese, (1989), "Models for High-Energy Ion
Induced Desorption of Molecules from Surfaces", J. de Phys., 50, 231-235.
16. Shyi-Long Lee, (1989), "Comment on ‘Topological Analysis of the Eigenvalues of
the Adjacency Matrices in Graph Theory:A Difficulty with the Concept of Internal
Connectivity' ", J. Chin. Chem. Soc., 36, 63-65.
17. Shyi-Long Lee, (1989), "Net Sign Analysis of Eigenvectors and Eigenvalues of the
Adjacency Matrices in Graph Theory", Bull. Inst. Chem. Academia Sinica, 36,
93-104.
18. Shyi-Long Lee and Ivan Gutman, (1989), "Topological Analysis of the
Eigenvectors of the Adjacency Matrices in Graph Theory: Degenerate Case", Chem.
Phys. Lett., 157, 229-232.
19. Shyi-Long Lee, (1989), "Computational Physics and Molecular Dynamics",
Physics (The Phys. Soc. ROC), 11, 158-162. (in Chinese)
20. Shyi-Long Lee and Feng-Yin Li, (1990), "Net Sign Approach in Graph Spectral
Theory", (with F. Y. Li), J. Mol. Struct. (THEOCHEM), 207, 301-317.
21. Cheng-Yi Gau, Jieh-Chuan Wu and Shyi-Long Lee, (1990), "Introduction to Monte
Carlo Method and Its Applications to Computational Chemistry", Chemistry (The
Chinese Chem. Soc.), 48, 126-136. (in Chinese)
22. Shyi-Long Lee and Feng-Yin Li, (1990), "Net Sign Analysis of Five-Vertex
Chemical Graphs", Bull. Inst. Chem. Academia Sinica, 37, 83-97.
23. Shyi-Long Lee, Feng-Yin Li and Chiuping Li,(1990), "Effect of Lateral
Interactions Beyond Nearest- Neighbor on Size and Shape of Island Formation on
Surfaces", Chem. Phys. Lett., 168, 283-288.
24. Shyi-Long Lee and Yeong-Nan Yeh, (1990), "Topological Analysis of Some
Special Classes of Graphs. Hypercubes", Chem. Phys. Lett., 171, 385-388.
25. Shyi-Long Lee, Feng-Yin Li and Teng-Yuan Dong, (1990), "Effect of Structural
Modification on Electron Delocalization of Mixed-Valence Biferrocenium
Systems", Chem. Phys. Lett., 175, 170-174.
26. Shyi-Long Lee, Feng-Yin Li and Friday Lin, (1991), "Topological Analysis of
Eigenvalues of Particle in One-and Two-Dimensional Simple Quantal Systems:
Net Sign Approach", Intern. J. Quantum Chem., 39, 59-70.
27. Shyi-Long Lee and Jinq-An Chen, (1991), "Monte Carlo Simulation of the Effect
of Diffusion and Island Formation on Laser-Induced Thermal Desorption of Xe
from W(110) Surfaces", Proc. Natl. Sci. Counc. ROC, A15, 117-126.
-2-
28. Yeung-Long Luo, Wen-Li Yang and Shyi-Long Lee, (1991), "Computer Simulation
of 2-D and 3-D Diffusion-Limited Aggregation", Bull. Inst. Chem. Academia
Sinica, 38, 65-79.
29. Shyi-Long Lee and Chuan-Yuan Lin, (1991), "Graph Theory and Chemistry",
Chemistry (The Chin. Chem. Soc.), 49, 179-187. (in Chinese)
30. Teng-Yuan Dong, Chi-Chang Schei, Tsui-Ling Hsu, Shyi-Long Lee and Shiang-Jin
Li, (1991), "Electron Transfer in Mixed-Valence Biferrocenium Salts: Effect of
Zero-Point Energy Difference and Pronounced Anion Dependence", Inorg. Chem.,
30, 2457- 2462.
31. Shyi-Long Lee, Yeung-Long Luo and Yeong-Nan Yeh, (1991), "Topological
Analysis of Some Special Classes of Graphs.III. Regular Polyhedra", J. Cluster
Sci., 2, 105-116, 219-229.
32. Shyi-Long Lee, (1992), "Topological Analysis of Five-Vertex Clusters of Group
IVA Elements", Theor. Chim. Acta, 81, 185-199.
33. Shyi-Long Lee, Yeung-Long Luo, Bruce E. Sagan and Yeong-Nan Yeh, (1992),
"Eigenvector and Eigenvalues of Some Special Graphs. IV. Multi-level Circulants",
Intern. J. Quantum Chem., 41, 105-116.
34. Teng-Yuan Dong, Chung-Kay Chang, Chun-Hsun Huang, Yuh-Sheng Wen, ShyiLong Lee, Jinq-An Chen, Wen-Yuan Yeh and Andrew Yeh, (1992), "The Effect of
Bending Modes on the Intramolecular Electron-Transfer Rates of Mixed-Valence
1', 3', 1''', 3'''-Tetraethyl- and 1', 2', 1''', 2'''-Tetraethyl-Biferrocenium Triiodides", J.
Chem. Soc.Chem. Commum., 526-528.
35. Ivan Gutman, Jich-Chuan Wu and Shyi-Long Lee, (1992), "Net Sign Approach to
the Huckel (4n+2)-Rule", Chemistry (The Chinese Chem. Soc.), 50, 147-152. (in
Chinese)
36. Ivan Gutman, Shyi-Long Lee and Yeong-Nan Yeh, (1992), "Net Signs and
Eigenvalues of Molecular Graphs: Some Analogies", Chem. Phys. Lett., 191,
87-91.
37. Yuh-Jy Lu and Shyi-Long Lee, (1992), "Semi-empirical Calculations of Molecular
Polarizabilities and Hyperpolarizabilities of Polycyclic Aromatic Compounds",
Intern. J. Quantum Chem., 44, 773-784.
38. Shyi-Long Lee and Yeung-Long Luo, (1992), "Simulation of Diffusion-Limited
Aggregation: Effects of Launching Boundary Shapes and Non-Fixed Centre",
Chem. Phys. Lett., 195, 405-411.
39. Shyi-Long Lee, Feng-Yin Li and Ta-Wen Shia, (1992), "Extended Huckel
Calculations of [M(NRBR`R")2] (M=Cr, Ni) (R, R`, R"=H, Ph, Mes)", Bull. Inst.
Chem. Academia Sinica, 39, 69-75.
-3-
40. Shyi-Long Lee, Yeung-Long Luo, Chiuping Li, Li-Jen Leu and Jung-Chung Wu,
(1992), "Two-Dimensional Topologies and Clustering on Zeolite Surfaces: A
Monte Carlo Study", Chem. Phys. Lett., 197, 607-613.
41. San-Yan Chu, Tieh-Sheng Lee and Shyi-Long Lee, (1992), "Transition -Matrix
Elements of Chemical Processes", J. Chin. Chem. Soc., 39, 471-478.
42. Mei-Ying Chang and Shyi-Long Lee, (1993), "Chemical Bounding Models of
Organometallic Clusters", Chemistry (the Chinese Chem. Soc.), 51, 182-202.
43. Shyi-Long Lee and Yeong-Nan Yeh, (1993), "On Eigenvalues and Eigenvactors of
Graphs", J. Math. Chem., 12, 121-135.
44. Shyi-Long Lee, Chih-Hung Chu, Yeung-Long Luo and Jia-Jen Ho, (1993),
"Multifractal Analysis of Diffusion-Limited Reactions over Surfaces of DiffusionLimited Aggregates", Chem. Phys. Lett., 207, 220-226.
45. Jinq-An Chen, Tieh-Sheng Lee, Teng-Yuan Dong and Shyi-Long Lee, (1993),
"Effect of Twisting Mode on Electron Transfer Rate of Mixed- Valence
Biferrocenium Systems", Chem. Phys. Lett., 205, 80-84.
46. Ivan Gutman and Shyi-Long Lee, (1993), "Cyclic Conjugation in Circulenes", Bull.
Inst. Chem. Academia Sinica, 40, 47-54.
47. Teng-Yuan Dong, Chung-Kay Chang, Chun-Hsun Huang, Yuh-Sheng Wen, ShyiLong Lee, Jinq-An Chen, Wen-Yuan Yeh and Andrew Yeh,(1993), "The Effect of
Bending Modes on the Rates of Intermolecular Electron Transfer in
Mixed-Valeence 1', 2', 1''', 2'''-Tetraethyl- and 1', 3', 1''', 3'''-Tetraethyl- and 1', 2', 4',
1''', 2''', 4'''- Hexaethylbiferrocenium Triiodides", J. Am. Chem. Soc., 115, 63576368.
48. Ivan Gutman, Yeung-Long Luo and Shyi-Long Lee, (1993), "The Mean Isomer
Degeneracy of the Wiener Index", J. Chin. Chem. Soc., 40, 195-198.
49. Hai-Wei Huang, Shyi-Long Lee and Tahsin J. Chow, (1993), "Substituent Effects
on the Chemical Reactivities of Tricarbonyl and Tetracarbonyl Iron Complexes of
7-Azanorbornadiene Derivatives", J. Chin. Chem. Soc., 40, 503-507.
50. Kwa-Chih Yang and Shyi-Long Lee, (1993), "Electronic Structural Studies of
Molecular Nonlinear Optical Properties", Chemistry (The Chinese Chem. Soc.), 51,
474-496.
51. Ivan Gutman, Yeong-Nan Yeh, Shyi-Long Lee and Yeung-Long Luo, (1993),
"Some Recent Results in the Theory of the Wiener Number", Indian J. Chem., 32A,
651- 661.
52. Shyi-Long Lee and Yeong-Nan Yeh, (1993), "Topological Analysis of Some
Special Classes of Graphs. II. Steps, Ladders, Cylinders", J. Math. Chem., 14,
-4-
231-241.
53. Yuh-Jy Lu and Shyi-Long Lee, (1993), "Semi-empirical Calculations of the
Nonlinear Optical Properties of Polycyclic Aromatic Compounds", Chem. Phys.,
179, 431-444.
54. Ivan Gutman, Wei-Ming Fang and Shyi-Long Lee, (1994), "The Wiener Index- A
Useful Tool For Estimating Molecular Properties and Intermolecular Forces",
Chemistry (The Chinese Chem. Soc.), 52, 139-146.
55. Ivan Gutman, Shyi-Long Lee, Yeung-Long Luo and Yeong-Nan Yeh, (1994), "Net
Signs of Molecular Graphs: Dependence on Molecular Structure", Inter. J.
Quantum Chem., 49, 87-95.
56. Shyi-Long Lee and Chung-Kung Lee, (1994), "Simulation of Diffusion-Limited
Aggregation and Reactions over Its Surfaces", Intern J. Quantum Chem., 52, 339352.
57. Z. Slanina, F. Uhllik, Shyi-Long Lee and L. Adamowicz, (1994), "C61H2Fulleroid:
AM1 Computational Study", Fullerence Sci. Technol., 2, 13-24.
58. Z. Slanina, F. Uhllik, Shyi-Long Lee and L. Adamowicz, (1994), "AM1
Computations of C60O2", Fullerene Sci. Technol., 2, 73-88.
59. Z. Slanina and Shyi-Long Lee, (1994), "C61 Clusters: AM1 Computations", J. Mol.
Struct. (Theochem), 304, 173-179.
60. Z. Slanina, Shyi-Long Lee, J.-P. Francois, J. Kurtz and L. Adamowicz, (1994),
"Inversion of the C8 Non-Planar Ring", Chem. Phys. Lett., 223, 397-401.
61. Z. Slanina and Shyi-Long Lee, (1994), "Isomeric Transitions in Fullerenic and
Non-Fullerenic Carbon Aggregates", Nano Struct. Mater., 4, 39-47.
62. Z. Slanina, Shyi-Long Lee, K. Kobayashi and S. Nagase, (1994), "Si60 Clusters:
AM1 Computed Ih/C2v Relative Populations", J. Mol. Struct. (Theochem), 312,
175-178.
63. Z. Slanina and Shyi-Long Lee, (1994), "Thermal Interchanges in the Relative
Stabilities of the C60Ge Species", J. Chin. Chem. Soc., 41, 635-638.
64. Ivan Gutman, Yeong-Nan Yeh, Shyi-Long Lee, Haruo Hosoya and Sven J. Cyvin,
(1994), "Calculating the Determinant of the Adjacency Matrix and Counting
Kekule Structures in Circulenes", Z. Natur. A. 49A, 1053-1058.
65. Chung-Kung Lee, Wen-Hau Liang and Shyi-Long Lee, (1994), "A Multifractal
Approach to Heterogeneous Reactions over Fractal Surfaces", J. Chin.Chem. Soc.,
41, 665-672.
-5-
66. Shyi-Long Lee and Chiuping Li, (1994), "Chemical Signed Graph Theory", Intern.
J. Quantum Chem., 49, 639-648.
67. Ivan Gutman, Shyi-Long Lee, Chih-Hung Chu and Yeung-Long Luo, (1994),
"Chemical Applications of the Laplacian Spectrum of Molecular Graphs. Studies
of the Wiener Number", Indian J. Chem., 33A, 603-608.
68. Ivan Gutman, Yeong-Nan Yeh, Shyi-Long Lee and Jiann-Cherng Chen, (1994),
"Wiener Number of Dendrimers", Match, 30, 103-115.
69. Z. Slanina, Shyi-Long Lee, J.-P. Francois, J. Kurtz, L. Adamowicz and M. Smigel,
(1994), "A Non-Planar Cyclic Minimum-Energy Structure of Singlet C9", Mol.
Phys., 81, 1489-1496.
70. Z. Slanina, Shyi-Long Lee, F. Uhlik and L. Adamowicz, (1994), "AM1 Computed
Relative
Equilibrium
Populations
of
the
(6/6)
and
(5/6)
Methanobuckminsterfullerenes C61H2", Chem., Phys. Lett., 228, 490-494.
71. Shyi-Long Lee and Chiuping Li, (1994), "On Generating Molecular Orbital Graphs:
The First Step in Signed Graph Theory", Bull. Inst. Chem. Academia Sinica, 41,
69-76.
72. Z. Slanina and Shyi-Long Lee, (1994), "The Cs (5/6) Stucture of C73H10: AM1
Computations", Bull. Inst. Chem. Academia Sinica, 41, 77-82.
73. Chung-Kung Lee, Yu-Kai Han and Shyi-Long Lee, (1994), "Computer Simulations
on Zeolites", Chemistry (The Chinese Chem. Soc.), 52, 193-209.
74. Chung-Kung Lee and Shyi-Long Lee, (1994), "Multifractal Scaling Analysis of
Autocatalytic and Autopoisoning Reactions Over DLA Surfaces", Chem. Phys.
Lett., 228, 539-546.
75. Z. Slanina and Shyi-Long Lee, (1994), "A Comparative Study of C60, Si60, and
Ge60", Fullerene Sci. Technol., 2, 459-469.
76. Chung-Kung Lee and Shyi-Long Lee, (1994), "Multifractal Scaling Analysis of
Selectivity Behavior of a Multi- Step Reaction Over DLA Surfaces", Chem. Phys.
Lett., 226, 88-92.
77. Z. Slanina and Shyi-Long Lee, (1995), "A 4/6/8 Structural Pattern: Computations
on C48", Fullerene Sci. Technol., 3, 151-161.
78. Chung-Kung Lee and Shyi-Long Lee, (1995), "Multifractal Scaling Analysis of
Reactions Over Fractal Surfaces", Surf. Sci., 325, 294-310.
79. Z. Slanina, Mei-Ling Sun and Shyi-Long Lee, (1995), "AM1 Stability Prediction:
B36N24 > B36P24 > Al36N24 > Al36P24", J. Mol. Struct. (Theochem). 334,
229-233.
-6-
80. Mei-Ling Sun, Z. Slanina and Shyi-Long Lee, (1995) "Square/Hexagon Route
towards the Boron-Nitrogen Clusters", Chem. Phys. Lett., 233, 279-283.
81. Z. Slanina and Shyi-Long Lee, (1995), "Chirality Effect upon Populations of C84
Species", J. Mol. Struct. (Theochem), 333, 153-158.
82. Shyi-Long Lee and Chung-Kung Lee, (1995), "Heterogeneity of Surfaces and
Materials as Reflected in Multifractal Analysis", Heterogeneous Chemistry
Reviews, VOL. 3, 269-302 (1996).
83. Z. Slanina, Shyi-Long Lee and L. Adamowicz, (1995), "C60 Functionalization
through Additions: Semiempirical MO Calculations",in RECENT ADVANCES IN
THE CHEMISTRY AND PHYSICS OF FULLERENES AND RELATED
MATERIALS, VOL. 1,Ed. K. M. Kadish, R. S. Ruoff, The Electrochemical
Society, Pennington, 1994, 267-280.
84. C.-K. Lee and Shyi-Long Lee, (1995), "Effects of the Heterogeneous Surface
Geometry on Selectivity Behavior of a Multi-Step Reaction", Surf. Sci., 339, 171181.
85. Z. Slanina, Shyi-Long Lee, K. Kobayashi and S. Nagase, (1995), "AM1 Computed
Thermal Effect Within the Nine Isolated-Pentagon-Rule Isomers of C82", J. Mol.
Struct (THEOCHEM), 339, 89-93.
86. Z. Slanina and Shyi-Long Lee (1995), "C76, C80, C82, C86 and C88: Computations of
Multi-Isomeric Fullerenes", In HPC-ASIA ‘95 (Taipei, Sept. 18-22, 1995).
Electronic Proceedings, CD file ch090. National Center for High-Performance
Computing, Hsinchu, Taiwan, 1995.
87. Z. Slanina, M.-L. Sun, Shyi-Long Lee and L. Adamowicz, (1995), "The Fullerene
Neighbours", in SCIENCE AND TECHNOLOGY OF FULLERENE ATERIALS,
Materias Research Society, Pittsburgh. 1995, Mater. Res. Soc. Symp. Proc., 359,
175-180.
88. Z. Slanina, and Shyi-Long Lee, (1995), "MNDO Computations of the (6/6) and
(5/6) Structures of C60S", THEOCHEM. 339, 83-87.
89. Z. Slanina, Shyi-Long Lee, M. Smigel, J. Kurtz and L.Adamowicz, (1995),
"Computations of Smaller Carbon Aggregates", in RECENT ADVANCES IN THE
CHEMISTRY AND PHYSICS OF FULLERENES AND RELATED ATERIALS:
VOL. 1, Ed. K. M. Kadish, R. S. Ruoff, The Electrochemical Society, Pennington,
1994, 213-225.
90. I. Gutman, Shyi-Long Lee, Jeng-Horng Sheu and Chiuping Li, (1995), "Predicting
the Nodal Properties of Molecular Orbitals by Means of Signed Graphs", Bull. Inst.
Chem. Academia Sinica, 42, 25-32.
91. Z. Slanina, Shyi-Long Lee, M. Smigel, J. Kurtz and L. Adamowicz, (1995),
"Smaller Carbon Clusters: Linear, Cyclic, Polyhedral", in SCIENCE AND
-7-
TECHNOLOGY OF FULLERENE MATERIALS, Materials Research Society,
Pittsburgh. 1995, Mater. Res. Sco. Symp. Proc., 359, 163-168.
92. Z. Slanina and Shyi-Long Lee, (1995), "A Computational Study of C60Se Isomers",
Bull. Inst. Chem. Academia Sinica, 42, 55-62.
93. Mei-Ling Sun, Z. Slanina and Shyi-Long Lee, (1995), "AM1 Computations of C59:
Significant Eight-and Nine-Membered Rings", Fullerene Sci. Technol. 3, 627-639.
94. Mei-Ling Sun, Z. Slanina and Shyi-Long Lee, F. Uhlik and L. Adamowicz,(1995),
"The IPR Isomers of C80: SAM1 Computations", in Physics and Chemistry of
Fullerenes and Derivatives, Eds. H. Kuzmany, J. Fink, M. Mehring and S. Roth,
World Sci., Singapore, 63-66.
95. Mei-Ling Sun, Z. Slanina, Shyi-Long Lee, F. Uhlik and L. Adamowicz, (1995),
"AM1 Computations on Seven Isolated-Pentagon-Rule Isomers of C80", Chem.
Phys. Lett., 246, 66-72.
96. Z. Slanina, Mei-Ling Sun, Shyi-Long Lee and L. Adamowicz, (1995), "Fullerenes
as Multi-Isomeric Mixtures: Computational Studies of the C76 and C80 Cases", in
RECENT ADVANCES IN THE CHEMISTRY AND PHYSICS OF
FULLERENES AND RELATED MATERIALS: VOL. 2, Ed. K. M. Kadish, R. S.
Ruoff, The Electrochemical Society, Pennington, 1995, 1138-1149.
97. Z. Slanina, Shyi-Long Lee, J. Kurtz and L. Adamowicz, (1995), "Computations of
Small Cn and CnH Species", in RECENT ADVANCES IN THE CHEMISTRY
AND PHYSICS OF FULLERENES AND RELATED MATERIALS: VOL. 2, Ed.
K. M. Kadish, R. S. Ruoff, The Electrochemical Society, Pennington, 1995,
1194-1205.
98. Z. Slanina, F. Uhlik, Shyi-Long Lee and L. Adamowicz, (1995), "Computing
Stabilities of Fullerene Heteroanalogies: The B32 and C60O2 Case Studies", in
RECENT ADVANCES IN THE CHEMISTRY AND PHYSICS OF
FULLERENES AND RELATED MATERIALS: VOL. 2, Ed. K. M. Kadish, R. S.
Ruoff, The Electrochemical Society, Pennington, 1995, 1206-1217.
99. Shyi-Long Lee, Y.-J. Lu, K.-C. Yang and J.-H. Sheu, (1995), "Theoretical Studies
of the Molecular Second-Order Hyperpolarizabilities of polycyclic Aromatics",
Intern. J. Quantum Chem. Symp., 29, 509-522.
100.Z. Slanina, Shyi-Long Lee and Chin-Hui Yu, (1996), "Computations in Treating
Fullerenes and Carbon Aggregates", Reviews in Computational Chemistry, VCH
Publishers, Inc. New York, 1996, 1-62.
101.Z. Slanina and Shyi-Long Lee, (1996), "Quantum-Chemical Studies of
Superconducting Fullerene Derivatives", CHINESE JOURNAL OF PHYSICS Vol.
34, 633-637.
102.Z. Slanina, Shyi-Long Lee and Roger Taylor, (1996), "Relative stabilities of 6/6
-8-
and 5/6 C60 (CH2)3", Synthetic Metals. 77, 51-54.
103.Z. Slanina and Shyi-Long Lee, (1996), "The IPR C86 Set: AM1 Calculations", Bull.
Inst. Chem., Academia Sinica Number 43, 31-37.
104.Z. Slanina, Shyi-Long Lee, M.Yoshida and E.Osawa, (1996), "Computations on
Nineteen Isolated-Pentagon-Rule Isomers of C86", Chemical Physics Volume 209,
13-18.
105.Z. Slanina and Shyi-Long Lee, (1996), "B32 and C 6
60 : Two Cases of Lost
Icosahedral Symmetry", 1996 by World Scientific Publishing Co. Pte. Ltd. 385-388.
106.Z. Slanina, Shyi-Long Lee, M. Yoshida and E.Osawa (1996), "Computations of
19 IPR Isomers of C86 and 35 IPR Isomers of C88", 1996 by World Scientific
Publishing Co. Pte. Ltd. 389-392.
107.Shyi-Long Lee, Mei-Ling Sun and Z. Slanina, (1996), "Computational Studies of
Less Common Fullerene-Related Species", Quantum Chemistry Volume60 Number
7, 1567-1576.
108.Z. Slanina, Shyi-Long Lee, F. Uhlik and L. Adamowicz, (1996), "C60O and C60O2:
thermodynamics vs Kinetics of Formation", In RECENT ADVANCES IN THE
CHEMISTRY AND PHYSICS OF FULLERENES AND RELATED MATERIALS:
Vol. 3, Ed. K. M. Kadish, R. S. Ruoff, The Electrochemical Society, Pennington,
911-918.
109.Ying-Ting Lin, Shyi-Long Lee and Zdenek Slanina, (1996), " First Nobel Prize for
Fullerenes", Huaxue 54(4), 203-204.
110.Z. Slanina, Shyi-Long Lee, L. Adamowicz and L. Y. Chiang, (1996), "Structural
Computations of Fullerols C60(OH)x", In RECENT ADVANCES IN THE
CHEMISTRY AND PHYSICS OF FULLERENES AND RELATED ATERIALS:
Vol. 3, Ed. K. M. Kadish, R. S. Ruoff, The Electrochemical Society, Pennington,
1996, 987-998.
111.Z. Slanina, Shyi-Long Lee, M. Yoshida and E.Osawa, (1996), "SAM1
Computations on 19 IPR Isomers of C86 and 35 IPR Isomers of C88", In RECENT
ADVANCES IN THE CHEMISTRY AND PHYSICS OF FULLERENES AND
RELATED MATERIALS: Vol. 3, Ed. K. M. Kadish, R. S. Ruoff, The
Electrochemical Society, Pennington, 1996, 967-977.
112.Z. Slanina, Min-Chu Chao, Shyi-Long Lee and Vian Gutman, (1997), "On
Applicability of the Wiener Index to Estimate Relative Stabilities of the Higherfullerene IPR Isomers", J. Serb. Chem. Soc. 62(3), 211-217.
113.Z. Slanina, Shyi-Long Lee and L. Adamowicz, (1997), "C80, C86, C88:
Semiempirical and Ab Initio SCF Calculations", Int. J. Quantum. Chem., 63(2),
529-535.
-9-
114.Shyi-Long Lee and Chung Kung Lee, (1997), "Heterogeneous Reactions Over
Fractal Surfaces: A Multifractal Scaling Analysis", Int. J. Quantum Chem. 64(3),
337-350.
115.Z. Slanina, X. Zhao, Shyi-Long Lee and E.Osawa, (1997), "C90 –Temperature
Effects on Relative Stabilities of the IPR Isomers ", Chem. Phys 219, 193-200.
116.Z. Slanina, X. Zhao, Shyi-Long Lee and E.Osawa, (1997), " C90 and C92Temperature and Relative Stabilities", In RECENT ADVANCES IN THE
CHEMISTRY AND PHYSICS OF FULLERENES AND RELATED MATERIALS:
Vol. 3, Ed. K. M. Kadish, R. S. Ruoff, The Electrochemical Society, Pennington,
1997.
117.B. R. Wu, C. Cheng and Shyi-Long Lee, (1997), "Multidimensional Energy Barrier
Surface Study for the Dissociative Adsorption of H2 Impinging on the Si(111) (11)
Surface: First-Principles Calculations", J. Phys.Chem., A101, 6545-6548.
118.Z. Slanina, M. -L. Sun and Shyi-Long Lee, (1997), "Computations of Boron and
Boron-Nitrogen Cages", Nano Struct. Mater., 8, 623-635.
119.Z. Slanina, Xiang Zhao, Shyi-Long Lee and E.Osawa, (1997), " C90 and C92Temperature and Relative Stabilities of the IPR Isomers", Electrochemical Society
Proceedings Volume 97-14, 680-691.
120.Ying-Ting Lin, Rama K. Mishra and Shyi-Long Lee, (1999), " Capping C72
through C6: Studying a Relative Stability of five C78 Fullerene Isomers", Chem.
Phys. Lett., 302, 108-112.
121.Ying-Ting Lin and Shyi-Long Lee, (1999), " Static Third-Order Polarizability
Calculations for five isolated-pentagon-rule isomers of C78: An excellent
correlation between  and overall curvature", J. Phys. B: At. Mol. Opt. Phys., 32,
3037-3042.
122.Ying-Ting Lin, Rama K. Mishra and Shyi-Long Lee, (1999), " Quantum Chemical
AM1 Study of Growth Mechanisms of Fullerenes and Tubules.I: A Facile C2
Insertion Technique", J. Phys. Chem., B 103, 3151-3155.
123.Ying-Ting Lin and Shyi-Long Lee, (1999), " Structural Effects on the Low Cubic
Hyperpolarizability of C60: A Scaling of Conjugation in Three Dimensional
Curvature of -Conjugation Systems", International Journal of Quantum
Chemistry Vol. 75 Number 4/5, 457-463.
124.Ying-Ting Lin, Rama K. Mishra and Shyi-Long Lee, (1999), " A Comparative
Study of the Static Third-Order Polarizabilities () of Bow1/Non-Cage Structure:
a Structure-Property Correlation Study", Molecular Physics 97/8, 987-991.
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125.Rama K. Mishra, Ying-Ting Lin and Shyi-Long Lee, (1999), " Growth Mechanism
of C28 (Td) Fullerene: Energetics and Transition State Structures Analysis",
Chemica Physics Letters 313, 437-444.
126.Rama K. Mishra, Ying-Ting Lin and Shyi-Long Lee, (1999), " Quantum Chemical
Treatment of the Circumscribe Algorithm: Fullerene Growth Mechanism", J. Chem.
Inf. Comput.Sci., Vol. 39, No. 6 1090-1093.
127.Rama K. Mishra and Shyi-Long Lee, (1999), "Conversion of Edge to Loop and
Vice-Versa Technique Use to Study [ 2 + 2 ] and [ 2 + 4 ] Chemical Reactions",
International Journal of Quantum Chemistry, Vol. 75 Number 4/5, 821-827.
128.Rama K. Mishra, Ying-Ting Lin and Shyi-Long Lee, (2000), " Theoretical Studies
of Fullerene Growth Mechanism: Ring Collapse Model to C28 and Cascade Bond
Formation", J. Chem. Phys., 112(4), 6355-6364.
129.Rama K. Mishra, Ying-Ting Lin and Shyi-Long Lee, (2000), "Nonlinear Optical
Study of the Five IPR Isomers of C78 Generated by Capping C72 Through C6",
International Journal of Quantum Chemistry, Vol. 77, 574-579.
130.B. R. Wu and Shyi-Long Lee, (2000), " The Effect of Spin Polarization for
Hydrogen Adsorbed on Si (111)(11) Surface: First-Principles Calculations",
International Journal of Quantum Chemistry, Vol. 79, 47-55.
131.Z. Slanina, T. Sugiki, Xiang Zhao, Shyi-Long Lee, L. Y. Chiang and E.Osawa,
(2000), " C60 (NO2)2: Quantum-Mechanical Evaluations of Structure, Energetics
and Vibrational Spectra", Fullerene Sci. Technol., 8(4&5) 351-367.
132.Z. Slanina, Xiang Zhao, Shyi-Long Lee and E.Osawa, (2000), " Compupations on
the IPR Isomers of C88 and C90" Script. Mater. 43(8) 733-741.
133.Rama K. Mishra, Ying-Ting Lin and Shyi-Long Lee, (2001), " C28 (D2): Fullerene
Growth Mechanism", International Journal of Quantum Chemistry, Vol. 84,
642-648.
134.Ying-Ting Lin, Jeng-Horng Sheu and Shyi-Long Lee, (2001), "  overlap and
second hyperpolarizability", Chem. Phys. Lett., 345, 228-234.
135.Wladyslaw Rudzinski, Shyi-Long Lee, Ching-Cher Yan and Tomasz Panczyk,
(2001), " A Fractal Approach to Adsorption on Heterogeneous Solid Surfaces. 1.
The Relationship between Geometric and Energetic Surface Heterogeneities", J.
Phys.Chem. B2001, 105, 10847-10856.
136.Wladyslaw Rudzinski, Shyi-Long Lee, Tomasz Panczyk and Ching-Cher Yan,
(2001), "A Fractal Approach to Adsorption on Heterogeneous Solid Surfaces. 2.
Thermodynamic Analysis of Experimental Adsorption Data ", J. Phys. Chem.
-11-
B2001, 105, 10857-10866.
137.Z. Slanina, C. Miyajima, Xiang Zhao, F.Uhlik, Shyi-Long Lee and E.Osawa,
(2001), " Topological, Geometrical, and Thermodynamic Evaluations of Fullerene
Isomers" Eds. K. M. Kadish, P. V. Kamat, D. Guldi, The Electrochemical Society
Pennington Volume 2001-11, 462-475.
138.Z. Slanina, F.Uhlik, Shyi-Long Lee and E.Osawa, (2001), " Geometrical, and
Thermodynamic Approaches to the Relative Stabilities of Fullerene Isomers"
MATCH (Commun Math. Comput. Chem.) 44, 335-348.
139.C. M. Sung, B. R. Wu, Shyi-Long Lee and M. F. Tai, (2001), " Monatomic
Structures of B, C, N and O: First-Principles Study on the Relative Stability and
Bulk Moduli", Mater. Chem. Phys. 72, 136-140.
140.Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee, (2002), " Effect of
surface roughness on Diffusion Limited Reactions, A multifractal scaling analysis",
Chemical Physics Letters 351, 341-348.
141.B. R. Wu, C. Cheng, Shyi-Long Lee and M. F. Tai, (2002), "A
First-PrinciplesStudy on Physical Properties of Monatomic Structures of B, C, N
and O" Chinese Journal of Physics Vol. 40, No. 2, 187-195.
142.Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee, (2002),
"Eley-Rideal diffusion limited reactions over rough surfac ", Phys. Chem. Chem.
Phys., 4, 5330-5334.
143.Ching-Cher Yan, Ajay Chaudhari and Shyi-Long Lee, (2002), " Dynamic scaling of
diffusion-limited reactions over fractal surfaces: computer simulation", Applied
Surface Science 196, 375-382.
144.Z. Slanina, F. Uhlik, Xiang Zhao, Shyi-Long Lee and L. Adamowicz, (2002),
"Catalytic Effects on Kinetics of the Stone-Wales Isomerizations: Computations of
the N and CN Cases" Electrochemical Socirty Proceedings Volume 12, 748-757.
145.Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee, (2003),
"Multifractal scaling analysis of autopoisoning reactions over a rough surface", J.
Phys. A: Math. Gen., 36, 3757-3772.
146.Jeng-Horng Sheu, Shyi-Long Lee and Michael Dolg, (2003), "Calibration of
Relativistic Energy-Consistent Small-Core Pseudopotentials for 3d-Transltion
Metals" Journal of the Chinese Chemical Society, Vol. 50, No. 3B, 583-592.
147.Z. Slanina, F.Uhlik, Shyi-Long Lee and L. Adamowicz, (2003),
"Quantum-Chemical Calculations of Model Systems of Interest in Fullerene-Based
Superconductivity" J. Low Temp. Phys. Vol. 131, Nos. 5/6 1259-1263.
148.Z. Slanina, Xiang Zhao F.Uhlik and Shyi-Long Lee, (2003), " C94 IPR Isomeric Set:
-12-
Large-Scale Computations of Relative Stabilities Based on the Gibbs Function"
Journal of Molecular Structure (Theochem) 630, 205-213.
149.Wen-Hsin Lin, Rama K. Mishra, Ying-Ting Lin and Shyi-Long Lee, (2003),
"Computational Studies of the Growth Mechanism of Small Fullerenes: A
Ring-Stacking Model" Journal of the Chinese Chemical Society, Vol. 50, No. 3B,
575-582.
150.Ajay Chaudhari, Prabhat K. Sahu and Shyi-Long Lee, (2004), "Many-body
interaction in glycine-(water)3 complex using density functional theory method"
Journal of Chemical Physics Vol. 120, No. 1, 170-174.
151.Prabhat K. Sahu, Ajay Chaudhari and Shyi-Long Lee, (2004), "Theoretical
investigation for the hydrogen bond interaction in THF-water complex" Chemical
Physics Letters 386, 351-355.
152.Ajay Chaudhari and Shyi-Long Lee, (2004), "A computational study of
micro-solvation effect on ethylene glycol by Density Functional method" J. Chem.
Phys Vol.120, No. 16, 7464-7469.
153.Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee, (2004), "Dynamic
Scaling for Eley-Rideal Reactions Over Rough Surface" 2004 Wiley Periodicals,
Inc. Int J Chem Kinet 36: 286-292.
154.Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee, (2004),
"2A+B2AB catalytic reactions over rough surface: the effect of Eley-Rideal
mechanism" Catalysis Today 95, 89-92.
155.Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee, (2004),
"Multifractal analysis of growing surfaces" Applied Surface Science 238, 513-517.
156.Wen-Hsin Lin and Shyi-Long Lee, (2004), "The first stacking-step in the
kinetic-ring stacking mechanism of small fullerene growth" Chemical Physics
Letters 393, 222-227.
157.Z. Slanina, F.Uhlik, L. Adamowicz and Shyi-Long Lee, (2004), " Computations of
the Catalytic Effects in the Stone-Wales Fullerene Isomerizations: N and CN
Agents" Int. J. Quantum Chem. 99, 634-639.
158.Z. Slanina, Xiang Zhao F.Uhlik, Shyi-Long Lee and L. Adamowicz, (2004), "
Computing Enthalpy-Entropy Interplay for Isomeric Fullerenes" Int. J. Quantum
Chem. 99, 640-653.
159.Ajay Chaudhari, Prabhat K. Sahu and Shyi-Long Lee, (2004), "Microsolvation
effect on alanine: a many-body interaction study using ab initio method" Journal
Molecular Structure (Theochem) 683, 115-119.
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160.Prabhat K. Sahu and Shyi-Long Lee, (2004), "Novel information theoretic
topological index Ik for unsaturated hydrocarbons" Chemical Physics Letters 396,
465-468.
161.Ching-Cher Sanders Yan, Wan-Ting Chuang, Ajay Chaudhari and Shyi-Long Lee,
(2004), "Kinetic oscillation of carbon monoxide oxidation over nano-scaled
catalyst involving temperature variation" Chemical Physics Letters 400, 245-252.
162.Ajay Chaudhari, Prabhat K. Sahu and Shyi-Long Lee, (2005), "Density Functional
Theory Study of Formaldehyde Oligomers" Int. J. Quantum Chem. 101, 67-72.
163.Ajay Chaudhari, Prabhat K. Sahu and Shyi-Long Lee, (2005), "Hydrogen Bonding
Interaction in Sarcosine-Water Complex Using Ab Initio and DFT Method" Int. J.
Quantum Chem. 101, 97-103.
164.Ajay Chaudhari and Shyi-Long Lee, (2005), "Density Functional Study of
Hydrogen-Bonded Acetonitrile-Water Complex" Int. J. Quantum Chem. 102,
106-111.
165.Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee, (2005),
"Autopoisoning Reactions Over Rough Surface: A Multifractal Scaling Analysis"
Int J Chem Kinet 37: 175-182.
166.Ajay Chaudhari and Shyi-Long Lee, (2005), "Density Functional Theory Study of
Contribution of Many-Body Energies to Binding Energy for Alanine-(Water)4
Complex" Int. J. Quantum Chem. 102, 174-177.
167.Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee, (2005),
"Eley-Rideal Reactions Over Rough Surface: Effect of Sticking Probability"
Chemical Physics 309, 103-107.
168.Ajay Chaudhari and Shyi-Long Lee, (2005), "Computational study of
glycine-(Water)3 complex by density functional method" Chemical Physics 310,
281-285.
169.Prabhat K. Sahu and Shyi-Long Lee, (2005), "Many-Body Interactions of Carbon
Monoxide Cyclic Oligomers: A Computational Study" Int. J. Quantum Chem. 103,
314-321.
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170.Prabhat K. Sahu, Rama K. Mishra and Shyi-Long Lee, (2005), "A Density
Functional Theory Study for the Hydrogen-Bonded Nucleic Acid Base Pair:
Cytosine Dimer" J. Phys. Chem. A 2005, 109, 2887-2893.
171.San-Chi Wang, Prabhat K. Sahu and Shyi-Long Lee, (2005), "Intermolecular
orbital repulsion effect on the blue-shifted hydrogen bond" Chemical Physics
Letters 406, 143-147.
172.Wen-Hsin Lin, Chih-Chiang Tu and Shyi-Long Lee, (2005), "Theoretical Studies
of Growth Mechanism of Small Fullerene Cage C24 (D6d)+" Int. J. Quantum Chem.
103, 355-368.
173.Prabhat K. Sahu and Shyi-Long Lee, (2005), "Hydrogen-bond interaction in 1:1
complexes of tetrahydrofuran with water, hydrogen fluoride, and ammonia: A
theoretical study" Journal of Chemical Physics 123, 044308.
174.Hui-Yin Wu, Ajay Chaudhari and Shyi-Long Lee, (2005), "Theoretical Studies on
Nonlinear Optical Properties of Formaldehyde Oligomers by Ab Initio and Density
Functional Theory Methods" 2005 Wiley Periodicals, Inc. Journal of
Computational Chemistry 26: 1543-1564.
175.Ching-Cher Sanders Yan, Wan-Ting Chuang, Ajay Chaudhari and Shyi-Long Lee,
(2005), "Lattice model studies of CO oxidation kinetic oscillation over nano-scaled
Pt particle: Effect of temperature variation and diffusion" Applied Surface Science
252, 784-792.
176.Kasala Suresha, S. S. Kubakaddi, B. G. Mulimani and Shyi-Long Lee, (2005),
"Acoustic wave amplification in one-dimensional quantum well wires" Physica E,
33, 50-56.
177.Z. Slanina, Shyi-Long Lee, L. Adamowicz, F.Uhlik and S. Nagase, (2005),
"Computed Structure and Energetics of La @C60" Int. J. Quantum Chem. 104,
272-277.
178.Z. Slanina, F.Uhlik, Shyi-Long Lee, L. Adamowicz and S. Nagase, (2005),
"Relative Stability Evaluations for Metallofullerenes Through Gibbs Energy
Treatments" TIMA Editions/ENS 2005, 14-16 December, 148-153.
179.Z. Slanina, F.Uhlik, Shyi-Long Lee, L. Adamowicz and S. Nagase, (2005),
"Enhancement of Fullerene Stabilities from Excited Electronic States" Computing
-15-
Letters Vol. 1, No.4, 313-321.
180.Z. Slanina, F.Uhlik, Shyi-Long Lee and S. Nagase, (2006), " Computational
modelling for the clustering degree in the saturated steam and the water-containing
complexes in the atmosphere" Journal of Quantitative Spectroscopy & Radiative
Transfer 97, 415-423.
181.Z. Slanina, Shyi-Long Lee, F.Uhlik, L. Adamowicz and S. Nagase, (2006),
"Excited Electronic States and Relative Stabilities of C80 Isomers" Int. J. Quantum
Chem. 106, No. 10, 2222-2228.
182.Z. Slanina, F. Uhlik, S.-L. Lee, L. Adamowicz, S. Nagase, (2006) "Computations
of Endohedral Fullerenes: The Gibbs Energy Treatment" J. Comput. Meth. Sci.
Engn. 6, 243-250.
183.Ajay Chaudhari and Shyi-Long Lee, (2007), "Theoretical Study of 3d-Metal
Mononitrides Using DFT Method" Int. J. Quantum Chem. 107, 212-218.
184.Z. Slanina, Shyi-Long Lee, F.Uhlik, L. Adamowicz and S. Nagase, (2007),
"Computing Relative Stabilities of Metallofullerenes by Gibbs Energy Treatments"
Theoretical Chemistry Accounts (2007) 117: 315-322.
185.Prahat K. Sahu, Chang-Wang Kuo and Shyi –Long Lee, (2007), " Interaction of
Adenine adducts with Thymine: A Computational Study" J. Phys. Chem. B, Vol.
111, No. 11, 2991-2998.
186.Prabhat K. Sahu and Shyi-Long Lee, (2007), "Hydrogen-bond Interactions in
THF-H2O-HF: A Theoretical Study" Int. J. Quantum Chem. 107, 2015-2023.
187.Ajay Chaudhari, Gulam Rabbani and Shyi-Long Lee, (2007), "Computer
Simulation of Eley-Rideal Reactions over Rough Surface" Journal of the Chinese
Chemical Society, Vol. 54, No. 5, 1201-1210.
188.Z. Slanina, F. Uhlik, Shyi-Long Lee,, L. Adamowicz and S. Nagase, (2007),
"Computed Stabilities of Fullerenes and Metallofullerenes" In: Progress in
Fullerene Research, 2007 Nova Science Publishers, Inc. Editor: Milton Lang, pp.
85-121. ISBN: 1-60021-841-5.
189.Z. Slanina, F. Uhlik, Shyi-Long Lee,, L. Adamowicz and S. Nagase, (2007),
"Computations of production yields for Ba@C74 and Yb@C74" Molecular
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Simulation, Vol.33, No. 7, June 2007, 563-568.
190.Z. Slanina, F. Uhlik, Shyi-Long Lee, L. Adamowicz and S. Nagase, (2007),
"Computed structures and relative stabilities of Be@C-74" International Journal of
Quantum Chemistry 107, No.13, 2494-2498.
191.Z. Slanina, F. Uhlik, Shyi-Long Lee, L. Adamowicz and S. Nagase, (2007),
"Calculations on endohedral C-74 complexes" Journal of Nanoscience and
Nanotechnology 7, No.4-5, 1339-1345.
192.Z. Slanina, F. Uhlik, Shyi-Long Lee, L. Adamowicz and S. Nagase, (2008),
"Computational screening of metallofullerenes for nanoscience: Sr@C74"
Molecular Simulation 34, No.1, 17-21.
193.Z. Slanina, F. Uhlik, Jeng-Horng Sheu, Shyi-Long Lee, L. Adamowicz and S.
Nagase, (2008), "Stabilities of fullerenes: Illustration on C-80"
Match-Communications in Mathematical and in Computer Chemistry 59,
No.1, 225-238.
194.Z. Slanina, F. Uhlik, Shyi-Long Lee, and S. Nagase, (2008), "Fullerenic Structures:
Computational Concepts of Their Stability" In DFT Calculations on Fullerenes
and Carbon Nanotubes, 2008: 1-29. Eds. V. A. Basiuk, S. Irle. Research Signpost,
Trivandrum, India, ISBN: 978-81-308-0234-3.
195.Prabhat K. Sahu and Shyi-Long Lee, (2008), " Net-Sign Identity Information Index:
A Novel Approach towards Numerical Characterization of Chemical Signed Graph
Theory" Chemical Physics Letters 454, 133-138.
196.Prabhat K. Sahu and Shyi-Long Lee, (2008), "Effect of Microsolvation on
Zwitterionic Glycine: An ab initio and Density Functional Theory Study", Journal
of Molecular Modeling (2008) 14: 385-392.
197.Ajay Chaudhari and Shyi-Long Lee, (2008), "Effect of Sticking Probability on
Monomer-Dimer Reaction" Bulletin of the Catalysis Society of India, 7, 90-95.
198.Z. Slanina, F. Uhlik, Shyi-Long Lee, L. Adamowicz and S. Nagase, (2008),
"Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics"
International Journal of Molecular Sciences 2008, 9, 1841-1850.
199.Z. Slanina, F. Uhlik, Shyi-Long Lee,, L. Adamowicz and S. Nagase, (2008),
-17-
"Computations on Three Isomers of La@C74" International Journal of Quantum
Chemistry, 108, 2636-2640.
200.Z. Slanina, F. Uhlik, Shyi-Long Lee,, L. Adamowicz and S. Nagase, (2008), "
MPWB1K Calculations of Stepwise Encapsulations: Lix@C60" Chem. Phys. Lett.
463, 121-123.
201.Prabhat K. Sahu, Chun-Hung Wang and Shyi-Long Lee, (2009), "Interaction of
Serotonin and Fluoxetine: Towards Understanding the Importance of the Chirality
of Fluoxetine (S form and R form) " J. Phys. Chem. B, Vol. 113, No. 43,
14529-14535.
202.Ching-Cher Sanders Yan, Yu-Wei Huang and Shyi-Long Lee, (2009),
"Synchronization between Kinetic Oscillations Occurring on Neighboring
Nanoscaled Supported Platinum Clusters via Thermal Conduction" J. Phys. Chem.
C, Vol. 113, No. 13, 5206-5211.
203.Ajay Chaudhari and Shyi-Long Lee, (2009), "Extracting Information about Surface
Heterogeneity Effect on Heterogeneous Reactions using Multifractal Scaling
Analysis" Heterogeneous Catalysis Research Progress, Chapter 10: pp. 369-393.
204.Ajay Chaudhari and Shyi-Long Lee, (2010), "Microhydration of Hydronium Ion
and Zündel Ion: A Many-body Analysis Approach" Journal of Theoretical and
Computational Chemistry, Vol. 9, Supp. 1 (2010) 177-187.
205.Z. Slanina, F. Uhlik, Shyi-Long Lee, T. Akasaka and S. Nagase, (2010), "Carbon
Nanostructures: Calculations of Their Energetics, Thermodynamics and Stability"
In: Carbon Nanotubes and Related Structures, Edited by Dirk M. Guldi and
Nazario Martin WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany,
2010, pp. 491-523. ISBN: 978-3-527-32406-4.
206.Yu-Wei Huang and Shyi-Long Lee, (2010), "Hybrid DFT and hyper-GGA DFT
studies of the CO adsorption on Pt nanoclusters: Effects of the cluster size and
better CO LUMO description" Chem. Phys. Lett., 492, 98-102.
207.Ajay Chaudhari, Gul Afroz Meraj and Shyi-Long Lee, (2010), "Many-body
energies during proton transfer in an aqueous system " J. Molecular Modeling 16,
No. 10, 1559-1566.
208.Z. Slanina, F. Uhlik, L. Juha, Shyi-Long Lee and S. Nagase, (2010),
-18-
"Computational Nanoscience of Fullerenes and Endohedral Fullerenes", Edited by
H. S. Nalwa., American Scientific Publishers, Valencia, CA., USA, 2010, ISBN:
1-58883-159-0., In: Encyclopedia of Nanoscience and Nanotechnology, Vol. 2,
313-330.
209.Z. Slanina*, F. Uhlik, Shyi-Long Lee and S. Nagase, (2010), "Structural and
Bonding Features of Z@C82 (Z=A1, Sc, Y, La) Endohedrals1" Journal of
Computational Methods in Sciences and Engineering 10, 569-574. DIO
10.3233/JCM-2010-0344.
210.Z. Slanina*, F. Uhlik, Shyi-Long Lee, L. Adamowicz, T. Akasaka and S. Nagase,
(2011), "Computed Stabilities in Metallofullerene Series: Al@C82, Sc@C82,
Y@C82, and La@C82" International Journal of Quantum Chemistry, 111,
2712-2718.
211.Yu-Wei Huang, Ting-Yi Chou, Guan-Yi Yu and Shyi-Long Lee*, (2011),
"Theoretical Study of Local Electronic Alloy Effects of OOH, OH, and O
Adsorption on Pt- Pd Cluster Model" J. Phys. Chem. C, 115, No. 18, 9105-9116.
212.Prabhat K. Sahu and Shyi-Long Lee*, (2011), "On the Development and
Application of Net-sign Graph Theory" M. Dehmer et al. (eds.), Towards an
Information Theory of Complex Networks: Statistical Methods and Applications,
DOI 10.1007/978-0-8176-4904-3_6, © Springer Science+Business Media, LLC
2011, 127-151.
213.Venkatesan Srinivasadesikan, Prabhat K. Sahu, and Shyi-Long Lee*, (2011),
"Model Calculations for the Misincorporation of Nucleotides Opposite
Five-Membered Exocyclic DNA Adduct: N2,3-Ethenoguanine" J. Phys. Chem. B,
115, 10537-10546.
214.Z. Slanina*, F. Uhlik, Shyi-Long Lee, N. Mizorogi, T. Akasaka and L. Adamowicz,
(2011), "Calculated Relative Yields for Sc2S@C82 and Y2S@C82" Theor. Chem.
Acc. 130: 549-554. DOI 10.1007/s00214-011-1051-4.
215.Z. Slanina*, F. Uhlik, Shyi-Long Lee, L. Adamowicz, T. Akasaka, S. Nagase,
(2011), "Calculations of Metallofullerene Yields" Journal Computational and
Theoretical Nanoscience 8, 2233-2239.
216.Z. Slanina*, F. Uhlik, Shyi-Long Lee and S. Nagase, (2011), "Structural and
bonding features of Z@C82 (Z=Al,Sc,Y,La) endohedrals" In Atomic and
-19-
Molecular Nonlinear Optics: Theory, Experiment and Computation; A homage to
the pioneering work of Stanislaw Kielich (1925-1993). Edited by: G. Maroulis, T.
Bancewicz, B. Champagne and A. D. Buckingham. IOS Press, Amsterdam, The
Netherlands, 2011, pp. 445-450. ISBN-13: 978-1-60750-741-3; ISBN-10:
1607507412
217.N. Wadnerkar, V. Kalamse, Shyi-Long Lee, Ajay Chaudhari, (2011), "Verification
of DFT-predicted hydrogen storage capacity of VC3H3 complex using molecular
dynamics simulations" 2011 Wiley Periodicals Inc. Journal of Computational
Chemistry 33:170-174.
218.Yu-Wei Huang and Shyi-Long Lee, (2012), "The B3LYP and BMK Studies of CO
Adsorption on Pt(111) : An Insight Through the Chemical Bonding Analysis"
Chemical Physics Letters 530, 64-70.
219.Z. Slanina, F. Uhlik, S.-L. Lee, T. Akasaka and S. Nagase, (2012), "Stability
Computations for Fullerenes and Metallofullerenes" WORLD SCIENTIFIC
SERIES ON CARBON NANOSCIENCE. Handbook for Carbon Nanomaterials.
Vol. 4. Materials and Fundamental Applications. Handbook of Biomedical
Applications of Carbon Nanomaterials 1st Reading b1354_Chapter 9. 1-50.
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