[1] Liu, Weiyi; Zhang, Yigang; Yin, Qingzhu; Zhao, Yong; Zhang, Zhigang,  Magnesium partitioning between silicate melt and liquid iron using first-principles molecular dynamics: Implications for the early thermal history of the Earth core , Earth and Planetary Science Letters  [2019]

[2] Zhao, Yong; Zhang, Yigang; Geng, Ming; Jiang, Jilian; Zou, Xinyu,  Involvement of Slab-Derived Fluid in the Generation of Cenozoic Basalts in Northeast China Inferred From Machine Learning , Geophysical Research Letters  [2019]

[3] Zhang, ZG., Mao, Z., Liu, X., Zhang, YG., Brodholt, J.,  Stability and Reactions of CaCO3 Polymorphs in the Earth’s Deep Mantle , J. Geophys. Res.  [2018]

[4] Sun, T., Xian, JW., Zhang, H., Zhang, ZG., Zhang, YG,  Two-phase thermodynamic model for computing entropies of liquids reanalyzed , J. Chem. Phys.  [2017]

[5] Cui Hang; Zhang, Zhigang; Zhang, Yigang,  The effect of Si and S on the stability of bcc iron with respect to tetragonal strain at the Earth’s inner core conditions , GEOPHYSICAL RESEARCH LETTERS  [2013]

[6] Liu Chanjuan; Zhang Zhengcai; Zhang Zhigang; Zhang Yigang; Guo Guangjun,  Effects of cage type and adsorption face on the cage-methane adsorption interaction: Implication for hydrate nucleation studies , Chemical Physics Letters  [2013]

[7] Guo Guangjun; Zhang Yigang; Liu Chanjuan; and Li Kaihua,  Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydrates , Phys. Chem. Chem. Phys.  [2011]

[8] Guo Guangjun; Li Meng; Zhang Yigang; and Wu Changhua,  Why can water cages adsorb aqueous methane? A potential of mean force calculation on hydrate nucleation mechanisms , Phys. Chem. Chem. Phys.  [2009]

[9] Zhang Yigang; Guo Guangjun,  Partitioning of Si and O between liquid iron and silicate melt: A two-phase ab-initio molecular dynamics study , Geophysical Research Letters  [2009]

[10] Guo Guangjun; Zhang Yigang; Li Meng; and Wu Changhua,  Can the dodecahedral water cluster naturally form in methane aqueous solutions? A molecular dynamics study on the hydrate nucleation mechanisms , J. Chem. Phys.  [2008]

[11] Guo Guangjun; Zhang Yigang; and Liu Hua,  Effect of methane adsorption on the lifetime of a dodecahedral water cluster immersed in liquid water: A molecular dynamics study on the hydrate nucleation mechanisms , J. Phys. Chem. C  [2007]

[12] Zhang Yigang; Zhao Dapeng; Matsui M.; Guo Guangjun,  Strong temperature dependence of the first pressure derivative of isothermal bulk modulus at zero pressure , Journal of Geophysical Research, Earth Surface  [2007]

[13] Zhang Yigang; Zhao Dapeng; Matsui M.; Guo Guangjun,  Equations of state of CaSiO3 perovskite: A molecular dynamics study , Physics and chemistry of minerals  [2006]

[14] Guo Guangjun; Zhang Yigang; and Refson Keith,  Effect of H-bond topology on the lifetimes of cagelike water clusters immersed in liquid water and the probability distribution of these lifetimes: Implications for hydrate nucleation mechanisms , Chem. Phys. Lett.  [2005]

[15] Zhang Yigang; Zhao Dapeng; Matsui M.,  Anisotropy of akimotoite: A molecular dynamics study , Physics of the Earth and Planetary Interiors  [2005]

[16] Guo Guangjun; Zhang Yigang; Zhao Yajuan; Refson Keith; and Shan Guihua,  Lifetimes of cage-like water clusters immersed in bulk liquid water: A molecular dynamics study on gas hydrate nucleation mechanisms , J. Chem. Phys.  [2004]

[17] Zhang Yigang; Guo Guangjun; Refson K.; Zhao Yajuan,  Finite-size effect at both high and low temperatures in molecular dynamics calculations of the self-diffusion coefficient and viscosity of liquid silica , Journal of Physics: Condens. Matter  [2004]

[18] Guo Guangjun; Zhang Yigang; and Zhao Y.,  Molecular dynamics simulations of filled and empty cage-like water clusters in liquid water and their significance to gas hydrate formation mechanisms , J. Chem. Ind. Eng. (China)  [2003]

[19] Guo Guangjun; Zhang Yigang; and Zhao Yajuan,  Comment on , Phys. Rev. E  [2003]

[20] Guo Guangjun; Zhang Yigang; Refson Keith; and Zhao Yajuan,  Viscosity and stress autocorrelation function in supercooled water: A molecular dynamics study , Molecular Physics  [2002]

[21] Guo Guangjun and Zhang Yigang,  Equilibrium molecular dynamics calculation of the bulk viscosity of liquid water , Molecular Physics  [2001]

[22] Zhang Yigang; Frantz J.D.,  Enstatite-forsterite-water equilibria at elevated temperatures and pressures , American Mineralogist  [2000]

[23] Zhang Yigang; Guo Guangjun,  Molecular dynamics calculation of the bulk viscosity of liquid iron-nickel alloy and the mechanisms for the bulk attenuation of seismic waves in the Earth’s outer core , Physics of the Earth and Planetary Interiors  [2000]

[24] Zhang Yigang; Guo Guangjun; Nie Gaozhong,  A molecular dynamics study of bulk and shear viscosity of liquid iron using embedded-atom potential , Physics and Chemistry of Minerals  [2000]

[25] 张毅刚,  地球外核动力学性质研究 , 中国科学基金  [2000]

[26] 张毅刚,  外核液态铁粘滞度的分子动力学研究 , 地学前缘  [2000]

[27] 张毅刚，聂高众,  直至核幔边界的Mg2SiO4成分熔体剪切粘滞度的平衡分子动力学研究 , 岩石学报  [1998]

[28] 张毅刚,  高温高压下两元系H2O－CH4的摩尔体积 , 地球科学  [1997]

[29] 张毅刚,  地球内部流体的动力学过程与机制 , 科学通报  [1996]

[30] 张毅刚,  不混溶流体与变质硅质大理岩相互作用的实验研究 , 科学通报  [1994]

[31] 张毅刚，鄂莫岚,  中国东部新生代玄武岩及其地幔包体的氧逸度 , 岩石学报  [1994]

[32] Zhang Yigang,  Experimental determination of the interaction between the siliceous marble and the immiscible fluid NaCl-CO2-H2O at high temperatures and pressures：Preliminary results , Scientia Geologica Sinica  [1993]

[33] Zhang Yigang; Frantz J.D.,  Hydrothermal reactions involving equilibria between minerals and mixed-volatiles. II) Investigations of fluid properties in the CO2-CH4-H2O system using synthetic fluid inclusions , Chemical Geology  [1992]

[34] 张毅刚,  人造气液包裹体方法在研究各种热液的物理化学性质中的应用 , 岩矿测试  [1992]

[35] 张毅刚,  变质过程中流体作用的实验研究 , 矿物岩石地球化学通讯  [1992]

[36] 张毅刚，鄂莫岚,  Pearce元素比在研究中国东部新生代玄武岩岩石化学演化中的应用 , 岩石学报  [1992]

[37] Zhang Yigang; Frantz, J.D.,  Experimental determination of the compositional limits of immiscibility in the system CaCl2-CO2-H2O at high temperatures and pressures using synthetic fluid inclusions , Chemical Geology  [1989]

[38] Zhang Yigang; Frantz, J.D.,  Determination of homogenization temperatures and densities of supercritical fluids in the system NaCl-KCl-CaCl2-H2O using synthetic fluid inclusions , Chemical Geology  [1987]

• 1990.1—1992.12，主持国家基金委青年基金，《高温高压下不混溶流体与变质硅质大理岩相互作用的实验研究》。
• 1990.1—1992.12，参加国家基金委面上项目，《中国东北地区钾质玄武岩和钾交代研究》
• 1994.1—1996.12，主持国家基金委面上项目，《高温高压下不混溶流体的渗透研究》。
• 1994.1—1996.12，参加国家基金委面上项目，《燃煤电厂排放的潜在有毒痕量元素对环境的影响》。
• 1995.9—1996.6，赴卡内基研究院地球物理实验室，利用活塞筒式高温高压釜对斜方辉石－镁橄榄石－H2O系统进行了详细的研究，重点研究与斜方辉石和镁橄榄石平衡的水的成分。
• 1996年7月获中科院院长特别资助项目的支持，《高温高压下流体的物理化学性质的分子动力学研究》。
• 1998.1－2001.12年获国家基金委杰出青年基金项目《高温高压下流体动力学性质的分子动力学研究》
• 2004.8－2004.12被邀作为访问教授，赴日本爱媛大学地球动力学中心，用分子动力学方法研究地幔矿物Akimotoite的各向异性。
• 2000.1—2005.12，参加科技部973项目，从柏林、郭敬辉，《大陆深俯冲》，二级课题负责人。
• 2003.1—2008.12，参加国家自然科学基金委员会创新研究群体，朱日祥，《地球磁场与地球外核动力学》。
• 2005.7.1—2005.9.27，被邀作为访问教授，赴日本爱媛大学地球动力学中心，用分子动力学方法研究矿物的状态方程。
• 2006.1—2009.12，参加国家自然科学基金委员会重点项目，段振豪，《分子水平上计算机模拟地质流体的物理化学性质和地球化学行为》。
• 2007.1—2009.12，主持国家基金委面上项目，《方镁石状态方程参数的分子动力学研究》。39万元。
• 2009.1—2011.12，负责中国科学院知识创新工程重要方向项目《深部过程与岩石圈演化》子课题《地球早期历史对地球深部的制约》200万。