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).