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殷开梁, 邬国英, 陈正隆. “正癸烷热裂解的分子动力学模拟研究”. 石油学报（石油加工）, 2001, 17(3): 77-83.
殷开梁, 徐端钧, 陈正隆. “真空条件下β-环糊精和对-甲基苯酚包结物动态结构的分子动力学模拟”. 无机化学学报. 2003, 19(5): 480.
Yin K L, Xia Q, Xu D J, Xi H T, Sun X Q, Chen C L. “Computer Simulation of a Gold Nanoparticle Coated by Thiol-Terminated Hydroquinonyl Oligoethers”. Macromol. Theory Simul. 2003, 12: 593.
Guiling Zhang, Yong Pei, Jing Ma, Kailiang Yin, Cheng-Lung Chen. “Packing Structures and Packing Effects on Excitation Energies of Amorphous Phase Oligothiophenes”J. Phys. Chem. B. 2004, 108: 6988.
殷开梁, 夏庆, 徐端钧, 陈正隆. “纳米水滴及真空中β-环糊精和对-甲基苯酚1: 1包结物的约束动力学模拟研究”. 化学物理学报. 2004, 17(6): 711.
K. L. Yin, Q. Xia, H. T. Xi, D. J. Xu, X. Q. Sun, C. L. Chen. “Molecular simulation of inner structure of a self assembled gold cluster passivated with thiol-terminated asymmetric hydroquinonyl oligoethers”. J. Mol. Struct. (Theochem). 2004, 674: 159.
殷开梁、徐端钧、夏庆、叶雅静、邬国英、陈正隆. “正十六烷体系凝固过程的分子动力学模拟” 物理化学学报.2004, 20(3): 302.
Yin K L, Xu D J. “Study on Permeation of Acetone/Nitrogen Mixed Gas through Al2O3 Microporous Membranes: Molecular Dynamics”.Chem. Eng. Commun. 2006，193: 1678–1688.
Kailiang Yin, Qing Xia, Duanjun Xu, Yajing Ye, Chenglung Chen. “Development of an empirical force field CRACK for n-alkanes that allows for classical molecular dynamics simulations investigating the pyrolysis reactions”. Comp. Chem. Eng. 2006，30, 1346-1353.
Yin K L, Zou D H, Zhong J, Xu D J. “A New Method for Calculation of Elastic properties of Anisotropic Material by Constant Pressure Molecular Dynamics”. Comp. Mat. Sci. 2007, 308: 538-542.
殷开梁，邹定辉，张雪红，席海涛，夏庆. “含金纳米粒子链相关性探讨及热稳定性的分子模拟”. 物理化学学报. 2007, 23(8): 1207-1212.
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