1.      J. Liu, Dapeng Cao *, L. Zhang, Molecular dynamics study on nanoparticle diffusion in polymer melts: A test of Stokes-Einstein law, Journal of Physical Chemistry C, 2008, 112,  6653.

2.      R. Ni, Dapeng Cao *, W. Wang, Release of lysozyme from the branched polyelectrolyte- lysozyme complexations, Journal of Physical Chemistry B, 2008, 112, 4393.

3.      J. Lan, D. Cheng, Dapeng Cao*, W. Wang, Silicon nanotubes as a promising candidate for hydrogen storage: From first-principle calculation to GCMC simulations, Journal of Physical Chemistry C, 2008, 112, 5598. Also featured in Nanowerk website ( http://www.nanowerk.com/spotlight/spotid=5382.php)

4.      D. Cheng, W. Wang, S. Huang, Dapeng Cao, Atomistic modeling of multi-shell onion-ring bimetallic nanowires and clusters, Journal of Physical Chemistry C, 2008, 112, 4855.

5.      L. Cheng, Dapeng Cao*, Understanding self-assembly of rod-coil copolymer in nanoslits, Journal of Chemical Physics, 2008, 128, 074902. Also appeared in Virtual Journal of Nanoscale Science & Technology ( March 3, 2008)

6.      X. Zhang, Dapeng Cao and W. Wang, Formation of novel morphologies of surfactant- inorganic-water systems under spherical confinements, Journal of Physical Chemistry C, 2008, 112(8), 2943.

7.      Dapeng Cao* and W. Wang, Interaction between two single-walled carbon nanotubes revisited: Structural stability of nanotube bundles, Chemical Engineering Science, 2007, 62(23), 6879.

8.      D. Cheng, X. Liu, Dapeng Cao*, W. Wang, S. Huang, Surface segregation of Ag-Cu-Au trimetallic clusters, Nanotechnology, 2007, 18(47), 475702.

9.      X. Chen, S. Huang, Dapeng Cao* and W. Wang, Optimal Feed Ratio of Benzene-Propylene Binary Mixtures for Alkylation in ZSM-5 by Molecular Simulation, Fluid Phase Equilibria, 2007, 260(1), 146.

10.    L. Cheng, Dapeng Cao*, A hybrid approach for microscopic properties and self-assembly of dendrimers between two hard walls, Journal of Physical Chemistry B, 2007, 111(36), 10775.

11.    R. Ni, Dapeng Cao*, W. Wang, Nanopattern of inner surface of carbon nanotubes for self-assembly of nanoparticles: A multi-step Monte Carlo method, Journal of Physical Chemistry C, 2007, 111(32), 11802.

12.    Dapeng Cao*, L. Cheng, W. Wang, Density functional theory for molecular orientation of hard rod fluids in hard slits, Chinese Physics, 2007, 16(8), 2296.

13.    Dapeng Cao* and W. Wang, Storage of hydrogen in single-walled carbon nanotube bundles with optimized parameters: Effect of external surface. International Journal of Hydrogen Energy, 2007, 32(12), 1939.

14.    Q. Yue, X. Shao, Dapeng Cao, Separation of hydrogen and carbon dioxide in activated carbon with high BET specific surface, Acta Physico-Chimica Sinica, 2007, 23(7), 1080.

15.    X. Peng, J. Zhao, Dapeng Cao*, Adsorption of carbon dioxide of 1-site and 3-site models in pillared clays: A Gibbs ensemble Monte Carlo simulation, Journal of Colloid and Interface Science, 2007, 310, 391.

16.    Dapeng Cao* and J. Wu, Density functional theory for a primitive model of nanoparticle-copolymer mixtures. Journal of Chemical Physics, 2007, 126, 144912.

17.    X. Zhang, Dapeng Cao* and W. Wang, A stepwise approximation for modeling of the wall-fluid potential of a mesoscopic pore, Journal of Colloid and Interface Science, 2007, 308, 49.

18.    Dapeng Cao*, M. Zhu and W. Wang, Microstructure and self-assembly of inhomogeneous rigid rod-like chains between two neutral surfaces: A hybrid density functional approach. Journal of Physical Chemistry B, 2006, 110, 21882.

19.    R. Ni, Dapeng Cao* and W. Wang, A Monte Carlo study of spherical electrical double layer of macroions-polyelectrolytes systems in salt free solutions, Journal Physical Chemistry B 2006, 110(51), 26232.

20.    Dapeng Cao* and J. Wu, A hybrid method for predicting the microstructure of polymers with complex architectures: Combined of single-chain simulation with density functional approach, Journal of Chemical Physics, 2006, 124(16), 164904.

21.    Dapeng Cao and J. Wu, Surface forces between telechelic brushes revisited: the origin of a weak attraction, Langmuir, 2006, 22(6),2712-2718.

22.    Dapeng Cao and J. Wu, Theoretical study of cooperativity in multi-valent polymers for colloidal stabilization, Langmuir, 2005, 21(21), 9786.

23.    Z. Li, Dapeng Cao and J. Wu, Laying, Condensation and Evaporation of short chains in narrow slit pores, Journal of Chemical Physics, 2005, 122, 224701.

24.    Dapeng Cao and J. Wu, Surface-induced lamellar-lamellar phase transition in ultra-thin films of block copolymers, Journal of Chemical Physics, 2005, 122, 194703.

25.    Z. Li, Dapeng Cao, J. Wu, Density functional theory and Monte Carlo simulations for the surface structure and correlation functions of freely jointed Lennard-Jones polymeric fluids, Journal of Chemical Physics, 2005, 122, 174708.

26.    Dapeng Cao and J. Wu, Modeling Selectivity of Activated carbons for efficient separation of hydrogen and carbon dioxide, Carbon, 2005, 43(7), 1364-1370.

27.    Dapeng Cao and J. Wu, Microstructure of block copolymers near selective surfaces: Theoretical predictions and configurational-bias Monte Carlo simulation, Macromolecules, 2005, 38(3), 971-978.

28.     Dapeng Cao and J. Wu, Molecular simulation of novel carbonaceous materials for hydrogen storage, Nano Letters, 2004, 4(8), 1489-1492. Also Highlighted in DOE (USA) report: Opportunities for Discovery: Theory and Computation in Basic Energy Sciences (January 2005)

29.    Dapeng Cao*, X. Zhang, Z. Shen, J. Chen, J. Yun, Density functional theory calculations of adsorption and phase behavior of the LJ fluid confined in MCM-41 with a finite thickness, Colloids and Surfaces A: PhysicoChem Eng Aspects, 2004, 247, 91-98.

30.    Dapeng Cao and J. Wu, Density functional theory for semi-flexible and cyclic polyatomic fluids, Journal of Chemical Physics, 2004, 121(9). 4210-4220.

31.    Dapeng Cao, J. Wu, Self-diffusion of methane in single-walled nanotubes at sub- and supercritical conditions, Langmuir, 2004, 20 (9), 3759-3765.

32.    J. Chen, G. Wang, X. Zeng, H. Zhao, Dapeng Cao, J. Yun, C. Tan, Toughening of polypropylene-ethylene copolymer with nanosized CaCO3 and styrene-butadiene-styrene, Journal of Applied Polymer Science, 2004, 94(2), 796-802.

33.    J. Chen, Y. Li, Y. Wang, J. Yun, Dapeng Cao, Preparation and characterization of ZnS nanoparticles under high gravity environment, Materials Research Bulletin, 2004, 39(2), 185-194.

34.    J. Chen, T. He, W. Wu, Dapeng Cao, J. Yun and C. Tan, Adsorption of sodium salt of Poly(acrylic) acid (PAANa) on nanosized CaCO3 and dispersion of nanosized CaCO3 in water, Colloids and Surfaces A : Physicochem. Engineering Aspects. 2004, 232, 163-168.

35.    Dapeng Cao*, Z. Shen, J. Chen and X. Zhang, Experiment, molecular simulation and density functional theory of the fluid confined in MCM-41, Microporous Mesoporous Materials, 2004, 67(2), 159-166.

36.    X. Zhang, Dapeng Cao and W. Wang, The effect of discrete attractive fluid-wall potentials on adsorption isotherms of Lennard-Jones fluid in cylindrical pores, Journal of Chemical. Physics, 2003, 119(23), 12586-12592.

37.    Dapeng Cao*, X. Zhang, J. Chen, W. Wang and J. Yun, Optimization of single-walled carbon nanotube arrays for methane storage at room temperature, Journal of Physical Chemistry B, 2003, 107(48), 13286-13292.

38.    Dapeng Cao*, X. Zhang, J. Chen and J. Yun, Local diffusion coefficients of supercritical methane in activated carbon by molecular simulation, Carbon, 2003, 41(13), 2686-2689.

39.    X. Zhang, Dapeng Cao* and J. Chen, Hydrogen adsorption storage on single walled carbon nanotubes arrays by a classical potential and density functional theory, Journal of Physical Chemistry B, 2003, 107(21), 4942-4950.

40.    Dapeng Cao, W. Wang, Z. Shen and J. Chen, Determination of pore size distribution of adsorption of methane and CCl4 on activated carbon by molecular simulation, Carbon, 2002, 40(13), 2359-2365.

41.    Dapeng Cao and W. Wang, Computer simulation of adsorption recovery of CCl4 in activated carbon and layered pillared materials at ambient temperature, Physical Chemistry Chemical Physics, 2002, 4 (15). 3720-3726.

42.    Dapeng Cao* and W. Wang, Grand canonical Monte Carlo Simulation for determination of optimum parameters for adsorption supercritical methane in layered pillared pores, Journal of Colloid Interface Science, 2002, 254 (1), 1-7.

43.    Dapeng Cao and W. Wang, Grand canonical ensemble Monte Carlo simulation for determination of pore width of activated carbon, Chemical Journal of Chinese Universities, 2002, 23(5), 910-914.

44.    Dapeng Cao, J. Chen, Z. Shen and W. Wang, Adsorption of N2 in MCM41: experiment and simulation, Acta Chimica Sinica., 2002, 60(5), 820-824.

45.    Dapeng Cao and W. Wang, Coordination number model and Monte Carlo simulation for highly asymmetric square well fluid mixtures, Fluid Phase Equilibria, 2001, 191, 111-126.

46.    Dapeng Cao and W. Wang, Grand Canonical Monte Carlo simulation of methane adsorbed in layered pillared pores, Physical Chemistry Chemical Physics, 2001, 3(15), 3150-3155.

47.    Dapeng Cao, W. Wang, X. Xue and Q. Jiao, Monte Carlo simulation of natural gas adsorption storage in pillared material, Acta Chimica Sinica, 2001, 59(2), 297-300.

48.    Dapeng Cao, W. Wang, Z. Shen, J. Chen, Determination of optimum pressure for supercritical methane adsorbed in nano-material, Acta Physico-Chimica Sinica, 2001,17(10), 940-943.

49.    Dapeng Cao and W. Wang, Molecular Simulation of Adsorption of Supercritical Methane in Pillared Zirconium Chloride, Acta Chimica Sinica, 2001, 59(11), 1898-1903.

50.    Dapeng Cao and Wenchuan Wang, Coordination number models and equations of state for square-well pure and mixture fluids, Part I: Coordination number models and Monte Carlo simulation at high density, Chemical Engineering Science, 2000, 55 (11), 2099-2109.

51.    Dapeng Cao and Wenchuan Wang, Coordination number models and equations of state for square-well pure and mixture fluids, Part II: Equations of state, Chemical Engineering Science, 2000, 55 (11), 2111-2120.

52.    Dapeng Cao, K. Y. Chan, D. Henderson and W. Wang, Monte Carlo data of dilute solutions of large spheres in binary hard sphere mixtures, Molecular Physics 2000, 98(9), 619-624.

53.    Dapeng Cao, G. Gao and W. Wang, Grand canonical Monte Carlo simulation of adsorption of methane in slit micropores, Journal of Chemical and Industry Engineering, 2000, 51, 23-30.

54.    Dapeng Cao and W. Wang, Simulation of microscopic structure of propane adsorbed in slit micropores, Acta Physico-Chimica Sinica, 1999, 15(7), 581-587.

55.    Hui Liu and Dapeng Cao, Study on tetrahedral gap of intermeshing co-rotating twin screw extruder, Journal of Chemical and Industry Engineering, 1997, 48(4), 492-497.

56.    Dapeng Cao and W. Wang, Molecular simulation of nature gas adsorption storage in activated carbon pores, Academic Periodical Abstract of China, 1999, 5(3), 339-340.

57.    H. Liu, X. Geng, Dapeng Cao, Study on geometry & gap of intermeshing co-rotating twin screw extruder, Journal of Beijing University of Chemical Technology, 1999, 26(3), 85-87.

58.    H. Jia, M. Li, Dapeng Cao and H. Liu, Mathematical model of tetrahedral gap in the intermeshing co-rotating twin-screw, Journal of Beijing University of Chemical Technology, 1998, 25(3), 91-96.

59.    Hui Liu, Dapeng Cao and Z. Ou, Intermeshing theory of counter-rotating twin-screw extruder and computer aid design, China Plastics, 1996, 10(1), 59-65.

60.    S. Sun, Dapeng Cao and W. Wang. Mont Carlo simulation of adsorption behavior of pure and mixture light hydrocarbons in MCM-22 zeolites. Journal of Beijing University of Chemical Technology, 2003, 30 (4), 1-5.