| 出版年月 |
著作類別 |
著作名稱 |
作者 |
收錄出處 |
| 2018-11 |
期刊論文
|
Density Functional Theory Study on the Mechanisms of Platinum- and Gold-Catalyzed Cycloisomerizations of Biaryl Propargyl Alcohol and Indolyl Allenol to Phenanthrene and Carbazole |
Mengistu Gemech Menkir and Shyi-Long Lee* |
Chemistry Select
|
| 2018-10 |
期刊論文
|
On the misincorporation of nucleotides opposite mutagenic cyclic 1,N2-propanoguanine: A Computational Investigation Journal: Journal of Molecular Graphics and Modelling |
Venkatesan Srinivasadesikan, Ya-Chi Chen, Shyi-Long Lee* |
Journal of Molecular Graphics and Modelling
|
| 2018-01 |
期刊論文
|
The first highly selective turn “ON” fluorescent sensor for vanady1 (VO2+) ion: DET studies and Molecular logic gate behavior |
Chitra Varadaraju, Tamilselvan G, Muthu Vijayan Enoch I V, Venkatesan Srinivasadesikan, Shyi-Long Lee and Mosae Selvakumar P* |
New Journal of Chemistry
|
| 2017-11 |
期刊論文
|
Mechanisms of metal-catalyzed cycloisomerizations of o-propargylbiaryls and o-allenylbiaryls to phenanthrenes: a DFT study |
Mengistu Gemech Menkir and Shyi-Long Lee* |
Catalysis Science & Technology
|
| 2017-09 |
期刊論文
|
Effects of Microsolvation on the Electronic Properties of Sarcosine: A Computational Study |
Venkatesan Srinivasadesikan, Chih-Hung Lu, Balajee Ramachandran and Shyi-Long Lee* |
Chemistry Select
|
| 2016-06 |
期刊論文
|
Intramolecular Hydroarylation of Aryl Propargyl Ethers Catalyzed by Indium: Mechanism and Identifying the Catalytic Species |
Mengistu Gemech Menkir and Shyi-Long Lee* |
Organic & Biomolecular Chemistry
|
| 2016-04 |
期刊論文
|
The Role of Cesium Fluoride in Aryl Propargyl Ether Claisen Rearrangement and Its Mechanistic Elucidation: A Theoretical Study |
Mengistu Gemech Menkir, Venkatesan Srinivasadesikan, Shyi-Long Lee* |
Structural Chemistry
|
| 2015-01 |
期刊論文
|
Water-Dimer Stability and Its Fullerene Encapsulations |
F. Uhlík, Z. Slanina*, Shyi-Long Lee, Bo-Cheng Wang, L. Adamowicz and S. Nagase |
Journal of Computational and Theoretical Nanoscience
|
| 2014-10 |
期刊論文
|
The Lattice Kinetic Monte Carlo Simulation of Boron Diffusion in SiGe |
Yu-Wei Huang, Ren-Shiou Ke and Shyi-Long Lee* |
Advances in Chemical Engineering and Science
|
| 2014-04 |
期刊論文
|
Model calculations for the base-pairing specificity of mutagenic exocyclic DNA adduct 1,N (6)-ethenoadenine |
Prabhat K. Sahu, Venkatesan Srinivasadesikan, Min-Lun Jhong and Shyi-Long Lee* |
STRUCTURAL CHEMISTRY
|
| 2014-03 |
期刊論文
|
Quantum Mechanistic insights on Aryl Propargyl Ether Claisen Rearrangement |
Venkatesan Srinivasadesikan, Jiun-Kuang Dai and Shyi-Long Lee* |
Electronic Supplementary Materiar (ESI) for Organic & Biomolecular Chemistry
|
| 2014-02 |
期刊論文
|
Spectroscopic Probe on N-H...N, N-H...O and Controversial C-H...O contact in A-T Base Pair: A DFT Study |
Venkatesan Srinivasadesikan, Prabhat K. Sahu and Shyi-Long Lee* |
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
|
| 2014-02 |
期刊論文
|
Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C76(Td) vs. La2@C76(Cs,17490) |
Z. Slanina*, F. Uhlik, Shyi-Long Lee, B.-C. Wang, L. Adamowicz, M. Suzuki, M. Haranaka, L. Feng, X. Lu, S. Nagase, T. Akasaka |
Fulleren. Nanotub. Carb. Nanostruct.
|
| 2014-01 |
期刊論文
|
Calculated Temperature Development of the Relative Stabilities of Yb@C82 Isomers |
Z. Slanina*, F. Uhlik, Shyi-Long Lee, M. Suzuki, X. Lu, N. Mizorogi, S. Nagase, T. Akasaka |
Fulleren. Nanotub. Carb. Nanostruct.
|
| 2014-01 |
期刊論文
|
Computations on Metallofullerenes Derivatized during Extraction: La@C80-C6H3Cl2 and La@C82-C6H3Cl2 |
Z. Slanina*, F. Uhlik, Shyi-Long Lee, L. Adamowicz, H. Kurihara, H. Nikawa, X. Lu, M. Yamada, S. Nagase, T. Akasaka |
Fulleren. Nanotub. Carb. Nanostruct.
|
| 2014-01 |
期刊論文
|
Sm@C74: Computed Relative Isomeric Populations |
Z. Slanina*, F. Uhlik, Shyi-Long Lee, L. Adamowicz, L. Feng, M. O. Ishitsuka, T. Tsuchiya, X. Zhao, S. Nagase |
Fulleren. Nanotub. Carb. Nanostruct.
|
| 2013-12 |
期刊論文
|
Predicting stabilities of endohedral metallofullerenes Yb@C84 |
F. Uhlik, Z. Slanina*, Shyi-Long Lee, T. Akasaka, S. Nagase |
Phys. Stat. Sol. (b)
|
| 2013-12 |
研討會論文
|
Theoretical Study of Local Electronic Alloy Effects of OOH, OH and O Adsorption on Pt/Ni Cluster Model |
Yu-Wei Huang, Guan-Yi Yu and Shyi-Long Lee,* |
|
| 2013-10 |
研討會論文
|
An Evaluation of Density Functional Theory for CO Adsorption on Pt(111) |
Yu-Wei Huang, Ren-Shiou Ke, Wei-Chang Hao and Shyi-Long Lee* |
|
| 2013-02 |
期刊論文
|
Nonlinear optical properties of (H2CO)n (n=1-7) oligomers using Finite Field and Hyperpolarizability Density analysis approach |
Chia-Fu Yang, Ajay Chaudhari and Shyi-Long Lee* |
Journal of Computational and Theoretical Nanoscience
|
| 2013-02 |
期刊論文
|
The failure of UMP2 on the keto-enol tautomerization of -radical compounds: The effect of spin contamination |
Yu-Wei Huang, Venkatesan Srinivasadesikan, Wei-Hong Chen and Shyi –Long Lee* |
Chemical Physics Letters
|
| 2013-01 |
期刊論文
|
Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes |
Tsung-Yi Lin, Ajay Chaudhari and Shyi-Long Lee* |
J. Molecular Modeling
|
| 2013-01 |
期刊論文
|
Stability Calculations for Eu@C74 Isomers |
F. Uhlik, Z. Slanina*, Shyi-Long Lee, L. Adamowicz and S. Nagase, |
Int. J. Quantum Chem.,
|
| 2012-11 |
期刊論文
|
Stability Computations for Isomers of La@Cn (n = 72, 74, 76) |
Zdenek Slanina*, Filip Uhlik, Shyi-Long Lee, Ludwik Adamowicz, Takeshi Akasaka and Shigeru Nagase, |
Molecules
|
| 2012-08 |
期刊論文
|
Quantum Mechanical Calculations for the Misincorporation of Nucleotides Opposite Mutagenic 3, N4-ethenocytosine |
Venkatesan Srinivasadesikan, Prabhat K. Sahu and Shyi-Long Lee* |
Journal of Physical Chemistry B
|
| 2012-06 |
期刊論文
|
Computational Investigation on Microsolvation of the Osmolyte Glycine Betaine [GB (H2O)1-7]" |
Venkatesan Srinivasadesikan and Shyi –Long Lee* |
J. Molecular Modeling
|
| 2012-03 |
期刊論文
|
Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations |
Vinayak Deshmukh, Shyi –Long Lee and Ajay Chaudhari* |
J. Molecular Modeling
|
| 2012-02 |
期刊論文
|
The B3LYP and BMK Studies of CO Adsorption on Pt(111) : An Insight Through the Chemical Bonding Analysis |
Yu-Wei Huang and Shyi-Long Lee* |
Chemical Physics Letters
|
| 2012-02 |
專書論文
|
Stability Computations for Fullerenes and Metallofullerenes |
Z. Slanina*, F. Uhlik, S.-L. Lee, T. Akasaka and S. Nagase |
|
| 2011-10 |
期刊論文
|
Calculated Relative Yields for Sc2S@C82 and Y2S@C82 |
Z. Slanina*, F. Uhlik, Shyi-Long Lee, N. Mizorogi, T. Akasaka and L. Adamowicz |
Theoretical. Chemistry Accounts
|
| 2011-10 |
期刊論文
|
Verification of DFT-predicted hydrogen storage capacity of VC3H3 complex using molecular dynamics simulations |
N. Wadnerkar, V. Kalamse, Shyi-Long Lee, Ajay Chaudhari* |
2011 Wiley Periodicals Inc. Journal of Computational Chemistry
|
| 2011-07 |
期刊論文
|
Model Calculations for the Misincorporation of Nucleotides Opposite Five-Membered Exocyclic DNA Adduct: N2,3-Ethenoguanine |
Venkatesan Srinivasadesikan, Prabhat K. Sahu, and Shyi-Long Lee* |
J. Phys. Chem. B,
|
| 2011-04 |
期刊論文
|
Theoretical Study of Local Electronic Alloy Effects of OOH, OH, and O Adsorption on Pt- Pd Cluster Model |
Yu-Wei Huang, Ting-Yi Chou, Guan-Yi Yu and Shyi-Long Lee* |
J. Phys. Chem. C,
|
| 2011-01 |
期刊論文
|
Calculations of Metallofullerene Yields |
Z. Slanina*, F. Uhlik, Shyi-Long Lee, L. Adamowicz, T. Akasaka, S. Nagase |
Journal of Computational and Theoretical Nanoscience
|
| 2011--- |
期刊論文
|
Computed Stabilities in Metallofullerene Series: Al@C82, Sc@C82, Y@C82, and La@C82 |
Z. Slanina*, F. Uhlik, Shyi-Long Lee, L. Adamowicz, T. Akasaka and S. Nagase |
International Journal of Quantum Chemistry
|
| 2011--- |
專書論文
|
On the Development and Application of Net-sign Graph Theory |
Prabhat K. Sahu and Shyi-Long Lee* |
|
| 2011--- |
專書論文
|
Structural and bonding features of Z@C82 (Z=Al,Sc,Y,La) endohedrals |
Z. Slanina*, F. Uhlik, Shyi-Long Lee and S. Nagase |
|
| 2010-04 |
期刊論文
|
Hybrid DFT and hyper-GGA DFT studies of the CO adsorption on Pt nanoclusters: Effects of the cluster size and better CO LUMO description |
Yu-Wei Huang and Shyi-Long Lee* |
Chem. Phys. Lett.,
|
| 2010-02 |
期刊論文
|
Many-body energies during proton transfer in an aqueous system |
Ajay Chaudhari*, Gul Afroz Meraj and Shyi-Long Lee |
J. Molecular Modeling
|
| 2009-08 |
期刊論文
|
Interaction of Serotonin and Fluoxetine: Towards Understanding the Importance of the Chirality of Fluoxetine (S form and R form) |
Prabhat K. Sahu, Chun-Hung Wang, Shyi-Long Lee* |
J. Phys. Chem. B,
|
| 2009-08 |
期刊論文
|
Microhydration of Hydronium Ion and Zündel Ion: A Many-body Analysis Approach |
Ajay Chaudhari* and Shyi-Long Lee |
Journal of Theoretical and Computational Chemistry
|
| 2009-01 |
期刊論文
|
Synchronization between Kinetic Oscillations Occurring on Neighboring Nanoscaled Supported Platinum Clusters via Thermal Conduction |
Ching-Cher Sanders Yan, Yu-Wei Huang, Shyi-Long Lee* |
J. Phys. Chem. C,
|
| 2008-08 |
期刊論文
|
Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics |
Z. Slanina*, F. Uhlik, Shyi-Long Lee, L. Adamowicz, S. Nagase |
International Journal of Molecular Sciences
|
| 2008-07 |
期刊論文
|
MPWB1K Calculations of Stepwise Encapsulations: Lix@C60 |
Z. Slanina*, F. Uhlik, Shyi-Long Lee, L. Adamowicz, S. Nagase |
Chem. Phys. Lett.
|
| 2008-03 |
期刊論文
|
Effect of Microsolvation on Zwitterionic Glycine: An ab initio and Density Functional Theory Study |
Prabhat K. Sahu and Shyi-Long Lee* |
J. Mol. Model
|
| 2008-01 |
期刊論文
|
Computations on Three Isomers of La@C74 |
Z. Slanina*, F. Uhlik, Shyi-Long Lee, L. Adamowicz, S. Nagase |
International Journal of Quantum Chemistry
|
| 2008-01 |
期刊論文
|
Net-Sign Identity Information Index: A Novel Approach towards Numerical Characterization of Chemical Signed Graph Theory |
Prabhat K. Sahu, Shyi-Long Lee* |
Chemical Physics Letter
|
| 2007-02 |
期刊論文
|
Hydrogen-bond Interactions in THF-H2O-HF: A Theoretical Study |
Prabhat K. Sahu and Shyi-Long Lee* |
Int. J. Quantum Chem.
|
| 2007-01 |
期刊論文
|
Computing Relative Stabilities of Metallofullerenes by Gibbs Energy Treatments |
Z. Slanina* , Shyi-Long Lee, F.Uhlik, L. Adamowicz and S. Nagase |
Theor Chem Acc (2007)
|
| 2007-01 |
期刊論文
|
Interaction of Adenine adducts with Thymine: A Computational Study |
Prahat K. Sahu, Chang-Wang Kuo and Shyi –Long Lee* |
J. Phys. Chem. B 2007
|
| 2007-01 |
期刊論文
|
Theoretical Study of 3d-Metal Mononitrides Using DFT Method |
Ajay Chaudhari, Shyi-Long Lee* |
Int. J. Quantum Chem.
|
| 2006-03 |
期刊論文
|
Acoustic wave amplification in one-dimensional quantum well wires |
Kasala Suresha, S. S. Kubakaddi, B. G. Mulimani and Shyi-Long Lee* |
Physica E
|
| 2006-01 |
期刊論文
|
Excited Electronic States and Relative Stabilities of C80 Isomers |
Z. Slanina*, Shyi-Long Lee, F.Uhlik, L. Adamowicz and S. Nagase |
Int. J. Quantum Chem.
|
| 2005-12 |
期刊論文
|
Computed Structure and Energetics of La @C60 |
Z. Slanina* , Shyi-Long Lee, L. Adamowicz, F.Uhlik and S. Nagase |
Int. J. Quantum Chem.
|
| 2005-11 |
期刊論文
|
Enhancement of Fullerene Stabilities from Excited Electronic States |
Z. Slanina*, F.Uhlik, Shyi-Long Lee, L. Adamowicz and S. Nagase |
Computing Letters
|
| 2005-05 |
期刊論文
|
Computational modelling for the clustering degree in the saturated steam and the water-containing complexes in the atmosphere |
Z. Slanina*, F.Uhlik, Shyi-Long Lee, S. Nagase |
Journal of Quantitative Spectroscopy & Radiative Transfer
|
| 2005-04 |
期刊論文
|
Hydrogen-bond interaction in 1:1 complexes of tetrahydrofuran with water, hydrogen fluoride, and ammonia: A theoretical study |
Prabhat K. Sahu and Shyi-Long Lee* |
The Journal of Chemical Physics
|
| 2005-04 |
期刊論文
|
Theoretical Studies on Nonlinear Optical Properties of Formaldehyde Oligomers by Ab Initio and Density Functional Theory Methods |
Hui-Yin Wu, Ajay Chaudhari and Shyi-Long Lee* |
2005 Wiley Periodicals, Inc. J Comput Chem
|
| 2005-03 |
期刊論文
|
Lattice model studies of CO oxidation kinetic oscillation over nano-scaled Pt particle: Effect of temperature variation and diffusion |
Ching-Cher Sanders Yan, Wan-Ting Chuang, Ajay Chaudhari and Shyi-Long Lee* |
Applied Surface Science
|
| 2005-02 |
期刊論文
|
Computed Structure and Energetics of La @C60 |
Z. Slanina*, Shyi-Long Lee, L. Adamowicz, F.Uhlik, S. Nagase |
Int. J. Quantum Chem.
|
| 2004-12 |
期刊論文
|
A Density Functional Theory Study for the Hydrogen-Bonded Nucleic Acid Base Pair: Cytosine Dimer |
Prabhat K. Sahu, Rama K. Mishra and Shyi-Long Lee* |
J. Phys. Chem. A 2005,
|
| 2004-12 |
期刊論文
|
Intermolecular orbital repulsion effect on the blue-shifted hydrogen bond |
San-Chi Wang, Prabhat K. Sahu and Shyi-Long Lee* |
Chemical Physics Letters
|
| 2004-11 |
期刊論文
|
Computational study of glycine-(Water)3 complex by density functional method |
Ajay Chaudhari and Shyi-Long Lee* |
Chemical Physics
|
| 2004-10 |
期刊論文
|
Autopoisoning Reactions Over Rough Surface: A Multifractal Scaling Analysis |
Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee* |
Int J Chem Kinet
|
| 2004-10 |
期刊論文
|
Kinetic oscillation of carbon monoxide oxidation over nano-scaled catalyst involving temperature variation |
Ching-Cher Sanders Yan, Wan-Ting Chuang, Ajay Chaudhari and Shyi-Long Lee* |
Chemical Physics Letters
|
| 2004-09 |
期刊論文
|
2A+B2AB catalytic reactions over rough surface: the effect of Eley-Rideal mechanism |
Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee* |
Catalysis Today
|
| 2004-09 |
期刊論文
|
Many-Body Interactions of Carbon Monoxide Cyclic Oligomers: A Computational Study |
Prabhat K. Sahu and Shyi-Long Lee* |
Int. J. Quantum Chem.
|
| 2004-09 |
期刊論文
|
Theoretical Studies of Growth Mechanism of Small Fullerene Cage C24 (D6d)+ |
Wen-Hsin Lin, Chih-Chiang Tu and Shyi-Long Lee* |
Int. J. Quantum Chem.
|
| 2004-08 |
期刊論文
|
Eley-Rideal Reactions Over Rough Surface: Effect of Sticking Probability |
Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee* |
Chemical Physics
|
| 2004-08 |
期刊論文
|
Microsolvation effect on alanine: a many-body interaction study using ab initio method |
Ajay Chaudhari, Prabhat K. Sahu and Shyi-Long Lee* |
Journal Molecular Structure (Theochem)
|
| 2004-08 |
期刊論文
|
Multifractal analysis of growing surfaces |
Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee* |
Applied Surface Science
|
| 2004-08 |
期刊論文
|
Novel information theoretic topological index Ik for unsaturated hydrocarbons |
Prabhat K. Sahu and Shyi-Long Lee* |
Chemical Physics Letters
|
| 2004-07 |
期刊論文
|
Density Functional Study of Hydrogen-Bonded Acetonitrile-Water Complex |
Ajay Chaudhari and Shyi-Long Lee* |
Int. J. Quantum Chem.
|
| 2004-07 |
期刊論文
|
Density Functional Theory Study of Contribution of Many-Body Energies to Binding Energy for Alanine-(Water)4 Complex |
Ajay Chaudhari and Shyi-Long Lee* |
Int. J. Quantum Chem.
|
| 2004-07 |
期刊論文
|
The first stacking-step in the kinetic-ring stacking mechanism of small fullerene growth |
Wen-Hsin Lin and Shyi-Long Lee* |
Chemical Physics Letters
|
| 2004-03 |
期刊論文
|
Density Functional Theory Study of Formaldehyde Oligomers |
Ajay Chaudhari, Prabhat K. Sahu and Shyi-Long Lee* |
Int. J. Quantum Chem.
|
| 2004-03 |
期刊論文
|
Hydrogen Bonding Interaction in Sarcosine-Water Complex Using Ab Initio and DFT Method |
Ajay Chaudhari, Prabhat K. Sahu and Shyi-Long Lee* |
Int. J. Quantum Chem.
|
| 2004-01 |
期刊論文
|
A computational study of micro-solvation effect on ethylene glycol by Density Functional method |
Ajay Chaudhari and Shyi-Long Lee* |
J. Chem. Phys
|
| 2004-01 |
期刊論文
|
Dynamic Scaling for Eley-Rideal Reactions Over Rough Surface |
Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee* |
2004 Wiley Periodicals, Inc. Int J Chem Kinet
|
| 2004-01 |
期刊論文
|
Theoretical investigation for the hydrogen bond interaction in THF-water complex |
Prabhat K. Sahu, Ajay Chaudhari and Shyi-Long Lee* |
Chemical Physics Letters
|
| 2003-10 |
期刊論文
|
Computations of the Catalytic Effects in the Stone-Wales Fullerene Isomerizations: N and CN Agents |
Z. Slanina* , F.Uhlik, L. Adamowicz and Shyi-Long Lee |
Int. J. Quantum Chem.
|
| 2003-10 |
期刊論文
|
Computing Enthalpy-Entropy Interplay for Isomeric Fullerenes |
Z. Slanina*, Xiang Zhao F.Uhlik, Shyi-Long Lee and L. Adamowicz |
Int. J. Quantum Chem.
|
| 2003-10 |
期刊論文
|
Many-body interaction in glycine-(water)3 complex using density functional theory method |
Ajay Chaudhari, Prabhat K. Sahu and Shyi-Long Lee* |
Journal of Chemical Physics
|
| 2003-06 |
期刊論文
|
Quantum-Chemical Calculations of Model Systems of Interest in Fullerene-Based Superconductivit |
Z. Slanina* , F.Uhlik, Shyi-Long Lee and L. Adamowicz |
J. Low Temp. Phys
|
| 2003-03 |
期刊論文
|
Multifractal scaling analysis of autopoisoning reactions over a rough surface |
Ajay Chaudhari, Ching-Cher Sanders Yan and Shyi-Long Lee* |
J. Phys. A: Math. Gen.,
|
| 2003-01 |
期刊論文
|
C94 IPR Isomeric Set: Large-Scale Computations of Relative Stabilities Based on the Gibbs Function |
Z. Slanin*a, Xiang Zhao F.Uhlik and Shyi-Long Lee |
Journal of Molecular Structure (Theochem)
|
| 2003-01 |
期刊論文
|
Calibration of Relativistic Energy-Consistent Small-Core Pseudopotentials for 3d-Transltion Metals |
Jeng-Horng Sheu, Shyi-Long Lee* and Michael Dolg |
J. Chin. Chem. Soc.
|
| 2003-01 |
期刊論文
|
Computational Studies of the Growth Mechanism of Small Fullerenes: A Ring-Stacking Model |
Wen-Hsin Lin, Rama K. Mishra, Ying-Ting Lin and Shyi-Long Lee* |
J. Chin. Chem. Soc.,
|
主要學歷