李錫隆 教授 Lee, Shyi-Long                                 Professor

Date of employment: Aug. 1, 1992

Specialty: Theoretical Chemistry

TEL (O): (886-5) 2720411
ext. 66401

Email:chesll@ccu.edu.tw

Lab Webpage

 

 

到校日期:8181

專長領域:理論物理化學

 聯絡電話:05-2720411 ext. 66401

電子信箱:chesll@ccu.edu.tw

研究室:Rm 416

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B.S. in Chemistry, National Tsing Hua University, 1977

M.S. in Chemistry, National Tsing Hua University, 1979

Ph.D. in Chemistry, National Tsing Hua University, 1984

Post Doc. Res. Assoc., Texas A&M. Univ., 1986-1988

Associate Research Fellow, Institute of Chemistry, Academia Sinica, 1988-1992

Adjunct Associate Research Fellow, Institute of Chemistry, Academia Sinica, 1992-1993

Professor, National Chung Cheng University, 1992-2002

Professor, National Chung Cheng Univ., 2002-

 

 

學士 國立清華大學化學系理學士 (1977)

碩士 國立清華大學化學系碩士 (1979)

博士 國立清華大學理論化學博士 (1984)

美國德州農工大學化學系博士後研究 (1986-1988)

中央研究院化學所副研究員 (1988-1992)

中央研究院化學所合聘副研究員 (1992-1993)

國立中正大學化學系教授 (1992-2002)

國立中正大學化生系教授 (2002-

Research Interests

Structure and Growth Mechanism of Carbon Clusters and Nanotubes

Bonding and Physico Chemical Properties of Transition Metal Clusters

Fractal Analysis of Surface and Material Heterogeneities

QSAR in Optical Nonlinearities of Molecules

Applications and Develop-Ment of Signed Graph Theory

Knotting Pattern Analysis of Biopolymers and Their Biofunction

The mechanisms of transition metal catalyzed cross-coupling reactions

Mechanisms of indium-catalyzed intramolecular hydroarylation of aryl propargyl ether

A Successful Replacement of Phenols with Isocyanides in the Bargellini Reaction

Computer-Aided Design of Sodium/Lithium Ion Batteries Cathode/Anode Materials: Theoretical and Computational Studies

 

研究重點

碳簇、碳管構造及成長機制的理論研究

過渡金屬簇之化學鍵結及物性之探討

材料及表面的異質性之碎形分析

分子之非線性光學活性及構造之關聯性研究

符號圖形學在化學上之應用

生物分子的結型與其生化功能之關聯性研究。

過渡金屬催化交叉耦合反應

分子內的芳香氫化反應

在巴基里尼反應中成功地用異氰化合物取代苯酚

電腦輔助設計鈉離子與鋰離子正負極材料的理論及計算研究

 

Selected Publications 代表著作

  • Mengistu Gemech Menkir and Shyi-Long Lee*, (2017), "Mechanisms of metal-catalyzed cycloisomerizations of o-propargylbiaryls and o-allenylbiaryls to phenanthrenes: a DFT study" Catalysis Science & Technology, in press.

  • Venkatesan Srinivasadesikan, Chih-Hung Lu, Balajee Ramachandran and Shyi-Long Lee*, (2017), "Effects of Microsolvation on the Electronic Properties of Sarcosine: A Computational Study" Electro, Physical & Theoretical Chemistry, Chemistry Select 2017, 2, 8950-8958.

  • Mengistu Gemech Menkir and Shyi-Long Lee*, (2016), " Intramolecular Hydroarylation of Aryl Propargyl Ethers Catalyzed by Indium: Mechanism and Identifying the Catalytic Species" Organic & Biomolecular Chemistry Vol.14, No.27, 6508-6516.

  • Mengistu Gemech Menkir, Venkatesan Srinivasadesikan, Shyi-Long Lee*, (2016), "The Role of Cesium Fluoride in Aryl Propargyl Ether Claisen Rearrangement and Its Mechanistic Elucidation: A Theoretical Study" Structural Chemistry Vol.27, No.5, 1383-1393.

  • Prabhat K. Sahu, Venkatesan Srinivasadesikan, Min-Lun Jhong and Shyi-Long Lee*, (2014), "Model calculations for the base-pairing specificity of mutagenic exocyclic DNA adduct 1,N (6)-ethenoadenine" STRUCTURAL CHEMISTRY, 25, 2, 561-573.

  • Yu-Wei Huang, Ren-Shiou Ke and Shyi-Long Lee*, (2014), "The Lattice Kinetic Monte Carlo Simulation of Boron Diffusion in SiGe" Advances in Chemical Engineering and Science, 4, 529-538.

  • Venkatesan Srinivasadesikan, Jiun-Kuang Dai and Shyi-Long Lee*, (2014), " Quantum Mechanistic insights on Aryl Propargyl Ether Claisen Rearrangement" Electronic Supplementary Materiar (ESI) for Organic & Biomolecular Chemistry. This journal is © The Royal Society of Chemistry 2014, 12(24), 4163-4171.

  • Venkatesan Srinivasadesikan, Prabhat K. Sahu and Shyi-Long Lee*,(2014), "Spectroscopic Probe on N-H...N, N-H...O and Controversial C-H...O contact in A-T Base Pair: A DFT Study" Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 120, 542-547.

  • Yu-Wei Huang, Venkatesan Srinivasadesikan, Wei-Hong Chen and Shyi-Long Lee*, (2013), "The failure of UMP2 on the keto-enol tautomerization of b-radical compounds: The effect of spin contamination" Chemical Physics Letters 565, 18-21.

  • Tsung-Yi Lin, Ajay Chaudhari and Shyi-Long Lee*, (2013), "Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes" J. Molecular Modeling, 19:529-538.

  • Venkatesan Srinivasadesikan, Prabhat K. Sahu and Shyi-Long Lee*, (2012), "Quantum Mechanical Calculations for the Misincorporation of Nucleotides Opposite Mutagenic 3, N4-ethenocytosine" Journal of Physical Chemistry B, 116, 11173-11179.

  • Venkatesan Srinivasadesikan and Shyi –Long Lee*, (2012), "Computational Investigation on Microsolvation of the Osmolyte Glycine Betaine [GB (H2O)1-7]" J. Molecular Modeling, 18:5017-5028.

  • 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.

  • 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.

  • 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.

  • 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, © Springer Science+Business Media, LLC 2011, 127-151.

  • 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.

  • 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.

  • 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.

  • 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.

  • 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.

  • Sahu, P.- K.; Lee, S.-L. " Net-Sign Identity Information Index: A Novel Approach towards Numerical Characterization of Chemical Signed Graph Theory" Chemical Physics Letters 2008, 454, 133-138.
  • Sahu, P.- K.; Kuo, C.-W.; Lee, S.-L. "Interaction of Adenine adducts with Thymine: A Computational Study" J. Phys. Chem. B 2007, 111, 2991-2998.
  • Slanina, Z.; Lee, S.-L.; Uhlik, F.; Adamowicz, L.; Nagase, S. "Computing Relative Stabilities of Metallofullerenes by Gibbs Energy Treatments" Theor Chem Acc 2007, 117: 315-322.
  • Wu, H.-Y.; Chaudhari, A.; Lee, S.-L. "Theoretical Studies on Nonlinear Optical Properties of Formaldehyde Oligomers by Ab Initio and Density Functional Theory Methods" ã2005 Wiley Periodicals, Inc. J Comput Chem 2005, 26: 1543-1564.
  • Sahu, P.- K.; Lee, S.-L. "Hydrogen-bond interaction in 1:1 complexes of tetrahydrofuran with water, hydrogen fluoride, and ammonia: A theoretical study" The Journal of Chemical Physics 2005, 123, 044308.
  • Wang, S.-C.; Sahu, P.- K.; Lee, S.-L. "Intermolecular orbital repulsion effect on the blue-shifted hydrogen bond" Chemical Physics Letters 2005, 406, 143-147.
  • Sahu, P.-K.; Mishra, R.-K.; Lee, S.-L. "A Density Functional Theory Study for the Hydrogen-Bonded Nucleic Acid Base Pair: Cytosine Dimer" J. Phys. Chem. A 2005, 109, 2887-2893.
  • Chaudhari, A.; Lee, S.-L. "Computational study of glycine-(Water)3 complex by density functional method" Chemical Physics 2005, 310, 281-285.
  • Chaudhari, A.; Lee, S.-L. "Density Functional Theory Study of Contribution of Many-Body Energies to Binding Energy for Alanine-(Water)4 Complex" Int. J. Quantum Chem. 2005, 102, 174-177.
  • Chaudhari, A.; Yan, C.-C.; Lee, S.-L. "Eley-Rideal Reactions Over Rough Surface: Effect of Sticking Probability" Chemical Physics 2005, 309, 103-107.
  • Sahu, P.-K.; Lee, S.-L. "Novel Information Theoretic Topological Index Ik for Unsaturated Hydrocarbons" Chem. Phys. Lett. 2004, 396, 465-468.
  • Lin, W.-H.; Lee, S.-L. "The First Stacking-Step in the Kinetic-Ring Stacking Mechanism of Small Fullerene Growth" Chem. Phys. Lett. 2004, 393, 222-227.
  • Chaudhari, A.; Lee, S.-L. "A Computational Study of Micro-Solvation Effect on Ethylene Glycol by Density Functional Method" J. Chem. Phys. 2004, 120, 7464-7469.
  • Sahu, P.-K.; Chaudhari, A.; Lee, S.-L. "Theoretical Investigation for the Hydrogen Bond Interaction in THF-Water Complex" Chem. Phys. Lett. 2004, 386, 351-355.
  • Chaudhari, A.; Sahu, P.-K.; Lee, S.-L. "Many-Body Interaction in Glycine-(Water)3 Complex Using Density Functional Theory Method" J. Chem. Phys. 2004, 120, 170-174.
  • Yan, C.-C.; Chaudhari, A.; Lee, S.-L. "Dynamic Scaling of Diffusion-Limited Reactions over Fractal Surfaces: Computer Simulation", Appl. Surf. Sci. 2002, 196, 375-382.
  • Chaudhari, A.; Yan, C.-C.; Lee, S.-L. "Effect of Surface Roughness on Diffusion Limited Reactions, A Multifractal Scaling Analysis", Chem. Phys. Lett. 2002, 351, 341-348.
  • Rudzinski, W.; Lee, S.-L.; Yan, C.-C.; Panczyk, T. "A Fractal Approach to Adsorption on Heterogeneous Solid Surfaces. 1. The Relationship between Geometric and Energetic Surface Heterogeneities", J. Phys. Chem. B 2001, 105, 10847-10856.
  • Rudzinski, W.; Lee, S.-L.; Yan, C.-C.; Panczyk, T. "A Fractal Approach to Adsorption on Heterogeneous Solid Surfaces. 2. Thermodynamic Analysis of Experimental Adsorption Data", J. Phys. Chem. B 2001, 105, 10857-10866.
  • Lin, Y. T.; Sheu, J.-H.; Lee, S.-L. "p-p Overlap and Second Hyperpolarizability", Chem. Phys. Lett. 2001, 345, 228-234.

  • Rama K. Mishra, Ying-Ting Lin and Shyi-Long Lee, "Theoretical Studies of Fullerene Growth Mechanism: Ring Collapse Model to C28 and Cascade Bond Formation", J. Chem. Phys. 2000, 112(4), 6355-6364.
  • Ying-Ting Lin and Shyi-Long Lee, "Structural Effects on the Low Cubic Hyperpolarizability of C60: A Scaling of Conjugation in Three Dimensional Curvature of p-Conjugation Systems", International Journal of Quantum Chemistry 1999, Vol. 75 Number 4/5, 457-463.
  • Ying-Ting Lin, Rama K. Mishra and Shyi-Long Lee, "Quantum Chemical AM1 Study of Growth Mechanisms of Fullerenes and Tubules.I : A Facile C2 Insertion Technique", J. Phys. Chem., B 1999, 103, 3151-3155.
  • Ying-Ting Lin and Shyi-Long Lee, "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. 1999, 32, 3037-3042.
  • Z. Slanina, Min-Chu Chao, Shyi-Long Lee and Vian Gutman, "On Applicability of the Wiener Index to Estimate Relative Stabilities of the Higher- fullerene IPR Isomers", J. Serb. Chem. Soc. 1997, 62(3), 211-217.
  • Shyi-Long Lee, Mei-Ling Sun and Z. Slanina, "Computational Studies of Less Common Fullerene-Related Species", Quantum Chemistry 1996, Volume60 Number 7, 1567-1576.
  • Z. Slanina, Shyi-Long Lee, M. Yoshida and E.`Osawa, "Computations of 19 IPR Isomers of C86 and 35 IPR Isomers of C88", 1996 by World Scientific Publishing Co. Pte. Ltd. 389-392.
  • Z. Slanina and Shyi-Long Lee, "B32 and C : Two Cases of Lost Icosahedral Symmetry", 1996 by World Scientific Publishing Co. Pte. Ltd. 385-388.
  • Z. Slanina, Shyi-Long Lee, M.Yoshida and E.`Osawa, "Computations on Nineteen Isolated-Pentagon-Rule Isomers of C86", Chemical Physics 1996, Volume 209, 13-18.
  • Z. Slanina and Shyi-Long Lee, "The IPR C86 Set : AM1 Calculations", Bull. Inst. Chem., Academia Sinica 1996, Number 43, 31-37.