个人简介

Ohio State Unversity(USA)(Ph.D.) (1987) National Tsing Hua University(B.S.) (1980)

研究领域

Computational Chemistry

Our research interests are focused on the applications of quantum mechanics in chemistry. In our research, computational techniques are widely-covered, from semiempirical methods to coupled-cluster methods. Several important current topics are described below: Designing magnetic organic materials. Small organic molecules with high-spin ground states are aligned to yield structures with large magnetic moments. Charge transport in advanced materials. Supermolecular assemblies of molecules with high and low ionization potentials are used to study intermolecular charge transfer and thereby conducting organic materials. Organic catalysis in aqueous, wet, and organic solutions. Design organic catalysts for organic reactions to be cleaner and more efficient Theoretical studies on organic reaction mechanisms. Organic reactions are studied on various level of theory to analyze their mechanisms and to predict product distributions of related systems. High level ab initio computations of small molecules. State of the art methods are employed to study the properties of small molecules with chemical accuracy. We also cooperate with experimentalists to interpret their results. Born-Oppenheimer Molecular Dynamics simulations. BOMD simulations are used to analyze thermal effects in chemical equilibria and their effect on intermolecular proton transfer processes. Exploring the nature of hydrogen bonds. The focuses are cooperative effect, electrostatic contribution, and microsolvation. Supramolecular chemistry and molecular assembling. Supermolecular assemblies are used to control the reactivity of highly reactive species. QM/MM applications on enzyme catalysis and material science. High level QM methods are used to simulate the chemical intersting part of large systems while MM methods are used for the bulk

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1.K. U. Lao, and C. H. Yu, "A Computational Study of Unique Properties of Pillar[n]quinone: Self-Assembly to Tubular Structures and Potential Applications as Electron Acceptors and Anion Recognizers", J. Comput. Chem., DOI 10.1002/jcc.21853, 2011. 2.Lankau, and C. H. Yu, "A Quantum Description of the Proton Movement in Idealized NHN+ Hydrogen Bridges", Phys. Chem. Chem. Phys., 2011, 13, 12758-12769. 3.K. U. Lao, T. Lankau, T. I. Fang, J. W. Zou and C. H. Yu;"Interstitial Water and the Formation of Low Barrier Hydrogen Bonds: A Computational Model Study", Int. J. Quant. Chem., DOI 10.1002/qua.23140, 2011. 4.T. Lankau, and C. H. Yu, A model study of the efficiency of the Asp-His-Ser Triad, J. Comput. Chem., 31, 1853-1859, 2010. 5.T. Lankau, and C. H. Yu, “Correlated proton motion in hydrogen boned systems: Tuning proton affinity”, Phys. Chem. Chem. Phys., 2007, 9, 299-310. 6.T. Lankau, and C. H. Yu, “The relationship between the bond length and the difference in proton affinities for the observation of heteronuclear low barrier hydrogen bonds”, Chem. Phys. Lett., 2007, 433, 275-278. 7.T. Lankau, and C. H. Yu, “The relationship between the energy of activation for the proton-movement and the difference in proton affinities of bonded partners in double well hydrogen bonds”, Chem. Phys. Lett., 2006, 424, 264-267. 8.K. C. Tang, S. J. Lee, S. H. Chi, K. L. Lu, W. C. Chen, C. H. Yu, I. C. Chen, S. L. Wu, C. C. Chen, W. D. Liu, L. J. Chen, N. S. Wang, and W. S. Chung, “Photochemistry and photodissociation of benzosultine and naphthosultine: electronic relaxation of sultines and kinetics and theoretical studies of fragment o-quinodimethanes”, J. Photochem. Phtobiology A, 2005, 170, 69-81. 9.J. W. Zou, W. C. Chen, Che-Lun Kao, and C. H. Yu, “Theoretical Study of the Position of the Transition State for Unimolecular Reactions: An Entropy Model,” Chem. Phys. Lett., 2004, 383, 40-46. 10.J.-S. K. Yu, J. K. Hwang, C. Y. Tang, and C. H. Yu, “Numerical Performance and Throughput Benchmark for Electronic Structure Calculations in PC-Linux Systems with New Architectures,Updated Compilers and Libraries,” J. Chem. Inf. Comput. Sci., 2004, 44, 635-644. 11.J.-S. K. Yu, W. C. Chen, and C. H. Yu, “The Estimations of Inner-Shell Ionization Energies for Alkyl Halides: A Designated Single-Configuration CASSCF Approach and Advanced Correction,” J. Theo. Comput. Chem., 2004.3, 103-115. 12.J. W. Zou, and C. H. Yu, “Dyotropic rearrangements of dihalogenated hydrocarbons: A density functional theory study,” J. Phys. Chem. A, 2004,108, 5649-5654. 13.J.-S. K. Yu and C.-H. Yu, Reply to "Comment on 'Time-Dependent Density Functional Study of Electroluminescent Polymers", J. Phys. Chem. A., 2004,108, 9318. 14.Yu, J.-S. K.; Chen, S. Y. ; Yu, C. H. “Analytical Fittings for the Global Potential Energy Surface of the Ground State of Methylene,” J. Chem. Phys.,2003, 118, 582-594.(SCI) 15.Zou, J. W.; Liang, J. M.; Yu, C. H. “Regioselectivity for Condensation Reactions of Qunonoid Models of Tryptophan Tryptophylquinone. A Density Functional Theory Study,” J. Org. Chem., 2003, 68, 3626-3633.(SCI) 16.Chen, W. C.; Zou, J. W.; Yu, C. H. “A Density Functional Study of the Ring Effect on the Myers-Saito Cyclization and a Comparison with the Bergman Cyclization,” J. Org. Chem., 2003, 68, 3663-3672.(SCI) 17.Yu, J.-S. K.; Chen,W. C.; Yu, C. H. “A Time-Dependent Density Functional Study for the Electroluminescent Polymers,” J. Phys. Chem A, 2003, 107, 4268-4275.(SCI) 18.Yu, J.-S. K.; Yu, C. H. “Recent Advances in PC-UNIX Systems for Electronic Structure Calculation by optimized Compilers and Numerical Libraries,” J. Chem. Inf. Comput. Sci., 2002, 42, 673-681. (SCI) 19.Cheng, B. M.; Bahou, M.; Chen, W. C.; Yu, C. H.; Lee, Y. P.; Lee, L. C. “Experimental and Theoretical Studies on Vacuum Ultraviolet Absorption Cross Sections and Photodissociation of CH3OH, CH3OD, CD3OH, and CD3OD,” J. Chem. Phys., 2002, 117, 1633-1640.(SCI) 20.Cheng, B. M.; Chew, E. P.; Yu, J.-S. K.; Yu, C.-h. "Photoionization study of CH3SCH2Cl formed in the reaction system Cl/Cl2/CH3SCH3," J. Chem. Phys.,2001, 114, 4817-4823.(SCI) 21.Kao, Y. T.; Chen, W. C.; Yu, C-h.; Chen, I-C. "Production of HCO from Propenal Photolyzed at 193 nm: Relaxation of Excited States and Distribution of Internal States of Fragment HCO," J. Chem. Phys. 2001, 114, 8964-8970.(SCI) 22.Chen, W. C.; Yu, C-h. "The Potential Energy Surface of Excited States by Time-Dpendent Functional Theory: The Reaction of Sulfur Atom and Nitrogen Dioxide," J. Chem. Phys., 2001, 115, 7495-7502.(SCI) 23.W. C. Chen, N. Y. Chang, and C.-h. Yu, Density Functional Study of Bergman Cyclization of Enediynes, J. Phys.Chem. A, 102, 2584-2593, (1998). 24.N. Y. Chang, M. Y. Shen, and C.-h. Yu, Extended Ab Initio Studies of Vinylidene-Acetylene Rearrangement, J. Chem. Phys., 106, 3237-3242, (1997). 25.J.-S. K. Yu and C.-h. Yu, Ab Initio Study of the Decomposition of Formaldehyde, Chem. Phys. Lett., 271, 259-265, (1997).