学位：博士
性别：男
学历：博士研究生毕业
在职信息：在职
所在单位：物理学院
（部分工作列表，*通讯作者，△并列一作）：
2018年，是研究组革新变化的关键之年。首先要指出的是，我研究组在Science Bulletin和《科学通报》这两个中国顶尖期刊上，发表了我们在超原子研究中的观点预见，以及功能基元通过“自下而上“自组装形成功能材料和器件的认识评述，这是欣慰的事情。再者，在超原子团簇的结构与功能特性研究，以及在分子间相互作用的电子关联特性研究方面，均取得了阶段性进展。前一方面，首次实现了超原子的自旋极化磁配合自组装新途径探索，首次实现了超原子电子轨道对称性对系统稳定性的影响研究；后一方面，完成了氢键的电子离域性综述，使得氢键的类共价特性及其研究处理方法形成了规律把握，完成了自旋极化诱导堆垛结构振动光谱移动研究，完成了氢键扭转量子隧穿的预见工作，完成了分子间相互作用的电子关联特性方面首次与实验合作的研究。这些工作，促使研究组首次实现了，在一年中于综合类乃至权威杂志发表的论文数量多于专门性杂志的论文发表数量。本年度一共被接受发表论文13篇，其中有8篇被接受发表于综合类乃至权威杂志。本年度，研究组再次有两位毕业学生分获吉林省优秀博士、优秀硕士学位论文。研究组负责人在国际国内各种学术会议以及学术交流访问中，做超原子团簇研究的报告超过10次，向广大同行汇报、阐述了我们对团簇物理规律认识和把握上的进展。经考虑，本年度最为重要的研究突破，是超原子研究方面的系列进展，将会有助于开辟新的研究方向。
112，王志刚*,“超原子为基元的“自下而上”研究”, 分会邀请报告，中国物理学会2018年秋季学术会议，2018.9.13-2018.9.16，辽宁大连;
111，王志刚*，“以锕系元素为核心的超原子团簇结构与功能特性研究”,口头报告，分会主持人，2018.7.18-2018.7.21，内蒙古包头；
110，王志刚*,“以超原子为基元构建人工材料或器件的理论研究”，分会邀请报告，中国材料大会2018，2018.7.12 -2018.7.16，福建厦门；
109，王志刚*,“The Structure and Properties of 5f-superatomic Systems”，邀请报告，第11届计算纳米科学与新能源材料国际研讨会（11th International Conference on Computational Nanoscience and New Energy Materials, CNNEM-2018），2018.06.23-2018.06.26，河南新乡;
108，Han J. -L., Zhang D. P., Jiang W. R., Tao Y., Liu M. -J., Haider M. R., Ren R. -Y., Wang H. -C., Jiang W. -L, Ding Y. -C. Hou Y. -N., Zhang B., Cheng H. -Y, Xia X., Wang Z. G.*, Wang A. -J.* " Tuning the Functional Groups of a Graphene Oxide Membrane by ·OH Contributes to the Nearly Complete Prevention of Membrane Fouling", J. Membr. Sci., 2018, DOI: 10.1016/j.memsci.2018.12.055;
107，Xie W. Y., Jiang W. R., Gao Y., Wang J. and Wang Z. G.*, “Binding for endohedral-metallofullerene superatoms induced by magnetic coupling”, Chem. Commun., 2018, 54, 13383-13386;
106，Jiang W., Wang J., Wang R., and Wang Z. G.*, "Dependence of characteristic interlayer vibration modes on interlayer spin arrangement in stacked graphene nanofragments", Carbon, 2019, 141, 339;
105，Zhang D. P., Zhang Z. Y., Jiang W. R., Gao Y.*, and Wang Z. G.*, " Effect of confinement on water rotation via quantum tunnelling", Nanoscale, 2018, 10, 18622;
104，Wang J. P., Xie W. Y., Wang J., Gao Y., Lei J. H.,* Zhang R. Q.,* and Wang Z. G.*, “Actinide embedded nearly planar gold superatom: Structural properties and applications in surface-enhanced Raman scattering (SERS)”, Phys. Chem. Chem. Phys., 2018, 20, 27523-27527;
103，王志刚*，“自组装的原子层次物理视角”，《科学通报》，2018，63, 1775 （受邀评述）;
102，Wang J. P., Xie W. Y., Gao Y., Xu D. X., and Wang Z. G.*, “Emerging disciplines based on superatoms: a perspective point of view”, Sci. Bull., 2018, 63, 395-397 （观点论文）;
101，Zhu Y., Zhang D. P., Zhang Z. W., Wang Z. G.*, "The Effect of Polymer Structures on Complete Degradation: A First-Principles Study", ChemistryOpen, 2018, 7, 463-466;
100，Wang J., Jiang W. R., Xie W. Y., Wang J. P. and Wang Z. G.*, “Superatom-assembly induced transition from insulator to semiconductor: A theoretical study”, Sci. China. Mat. 2018, DOI: 10.1007/s40843-018-9329-8;
99，Yu T. R., Wang J., Jiang W. R., Zhang Z. W., Zhu Y., Tang Y. J., Wang Z. G.*, “The Dissociation Mechanism of Poly‐α‐methylstyrene (PAMS) Dimers Induced by Spin Polarization”, ChemistrySelect, 2018, 3, 2553-2557;
98，Xu D. X., Xie W. Y., Gao Y., Jiang W. R., Wang Z. G.*, “Altered superatomic properties of U@C28 by the electron rearrangement via adatom defects”, Chemical Physics Letters 2018, 712, 20–24;
97，Zhang Z. Y., Li D. H., Jiang W. R., and Wang Z. G.*, “The electron density delocalization of hydrogen bond systems”, Adv. Phys. X, 2018, 3, 1428915;
96，Gao Y., Jiang W. R., Xu D. X., and Wang Z. G.*, "Localization-vs-Delocalization of 5f Orbitals in Superatom Systems", Adv. Theory Simul., 2018, 1, 1700038;
2017年，研究组团结向上，为我的学生们感到自豪！本年度，在SCI检索期刊被接受或发表论文13篇，包括影响因子大于7.0的4篇。以我研究组为主，在所办公室和书记的支持帮助下，我们成功举办了第七届全国原子分子光物理青年科学家论坛，这对于我和我的学生们来说，可谓是一个大工程！另外，参与组织了中国材料研究学会2017材料大会-极端条件材料与器件分会，并做为共同分会主席。在各种国际国内学术会议上，做邀请报告5次，包括2个国际会议邀请报告。研究组参加学术会议以及学术交流学习活动11人次，包括国际会议4人次，发表会议论文9篇。在研究生培养方面，再次取得了重要成绩。本年度毕业2名研究生，分别获得了吉林大学优秀博士学位论文和吉林大学优秀硕士学位论文。并且，研究组2016年度毕业的博士和硕士学位论文均被选拔参评相应的吉林省优秀学位论文。本年度，在超原子系统的结构和功能特性，以及分子间氢键作用的类共价特性等方面的研究均取得重要进展，尤其，首次预测了基于硼团簇的超原子家族，发展了适用于氢键研究的电子密度积分方法。经考虑，本年度最为重要的研究突破，是在国际上首次提出了基于硼笼内嵌锕系铀原子可形成电子非自旋极化的闭壳超原子态，开启了新的超原子家族。
95, 王志刚*, “从团簇到超原子”, 分会邀请报告，中国物理学会2017年秋季学术会议，四川成都，2017.9.7-2017.9.10;
94, 王志刚*, “The electronic structures of hydrogen bonding in water clusters”，分会邀请报告，第十届计算物理国际会议(10th International Conference on Computational Physics, ICCP10)，中国澳门特别行政区，2017.1.17-2017.1.20;
93, 王志刚*, “Contribution of molecular orbitals to hydrogen bonding”，邀请报告，第10届计算纳米科学与新能源材料国际研讨会（10th International Conference on Computational Nanoscience and New Energy Materials, CNNEM-2017），湖南吉首，2017.7.15 - 2017.7.20;
92, 王志刚*, “纳米尺度限域下的手性分子对映体转变”，分会邀请报告，第八届全国分子手性学术研讨会，福建福州，2017.10.12-2017.10.15;
91, 王志刚*, “环境影响下含碳体系的自旋极化效应理论研究”，分会邀请报告，中国材料大会2017，宁夏银川，2017.7.6 -2017.7.12;
90, Zhang Z. Y., Jiang W. R., Wang B., Yang Y. Q.*, Wang Z. G.*, “Spin polarization and dispersion effects in emergence of roaming transition state for nitrobenzene isomerization”, Chinese Physics B 2018, 27, 013102 (Rapid Communication);
89, Shi Y. L., Jiang W. R., Zhang Z. Y., Li D. H., Song H. J., Wang Z. G.*, “Hydrogen bonding cooperation in glycine-(water) n clusters studied by density functional theory calculations”, International Journal of Quantum Chemistry 2017, DOI: 10.1002/qua.25556;
88, Wang J.△, Yu T. R.△, Gao Y., Wang Z. G.*, “All-boron Fullerene B40: A Superatomic Structure”, SCIENCE CHINA Materials, DOI: 10.1007/s40843-017-9123-8 (Letter);
87, Shi Y. L., Jiang W. R., Zhang Z. Y., Wang Z. G.*, " Cooperative vibrational properties of hydrogen bonds in Watson–Crick DNA base pairs ", New J. Chem., 2017,41, 12104-12109;
86, Wei Z. X., Jiang W. R., Bai Z. B., Lian Z., Wang Z. G., and Song F. Q.*, " The Synthesis and Electrical Transport of Ligand-Protected Au13 Clusters" Eur. Phys. J. D, 2017, 71, 237;
85, Ai L.△, Jiang W.△, Liu Z., Liu J., Gao Y., Zou H., Wu Z., Wang Z. G., Liu Y., Zhang H.*, Yang B., "Engineering a red emission of copper nanocluster self-assembly architectures by employing aromatic thiols as capping ligands", Nanoscale, 2017,9, 12618–12627;
84, Shi Y. L., Zhang Z. Y., Jiang W. R., Wang Z. G.*, "Theoretical study on electronic and vibrational properties of hydrogen bonds in glycine-water clusters", Chem. Phys. Lett. 2017, 684, 53–59;
83, Xu D. X., Gao Y., Jiang W. R., Wang Z. G.*, “An unusual spin-polarized electron state in fullerene induced by carbon adatom defects", Nanoscale, 2017,9, 7875-7879;
82, Yu T. R. △, Gao Y. △, Xu D. X., Wang Z. G.*, “Actinide endohedral boron clusters: A closed-shell electronic structure of U@B40”, Nano Res. 2018, 11, 354-359;
81, Zhang Z. Y., Jiang W. R., Wang B., Wang Z. G.* , Quantitative contribution of molecular orbitals to hydrogen bonding in a water dimer: Electron density projected integral (EDPI) analysis”, Chem. Phys. Lett. 2017, 678, 98-101;
80, Wang B., Jiang W. R., Gao Y., Zhang Z. Y., Sun C. Q., Liu F.* and Wang Z. G.* , “Energetics competition in centrally four-coordinated water clusters and Raman spectroscopic signature for hydrogen bonding”, RSC Adv., 2017, 7, 11680-11683;
79, Feng W., Wang Z. G., Zhang W. K.*, “Effect of Chain Conformation on the Single-Molecule Melting Force in Polymer Single Crystals: Steered Molecular Dynamics Simulations Study”, Langmuir, 2017, 33, 1826–1833;
78, Wang W. J., Tang Q., Yu T. R., Li X., Gao Y., Li J., Liu Y., Rong L.*, Wang Z. G.*, Sun H. C.*, Zhang H.*, and Yang B., “Surfactant-Free Preparation of Au@Resveratrol Hollow Nanoparticles with Photothermal Performance and Antioxidant Activity”, ACS Appl. Mater. Interfaces, 2017, 9, 3376–3387;
2016年，在研究团队的积极努力下，克服各种困难，取得了长足进步。本年度，在SCI检索期刊被接受或发表第一责任单位论文13篇，包括影响因子大于7.0的2篇、受邀综述1篇。参与组织学术会议1次，做大会邀请报告3次，包括2个国际会议邀请报告，做会议主持2次。研究组参加学术会议15人次，包括国际会议8人次，发表会议论文13篇，境外国际会议口头报告2个。在研究生培养方面，取得了重要成绩。本年度毕业2名研究生，分别获得了吉林大学优秀博士学位论文和吉林大学优秀硕士学位论文。要强调的是，研究组2015年度毕业博士的学位论文被评为2016年度吉林省优秀博士学位论文，从而实现了本专业省级优秀博士论文零的突破，这也是本研究组的第二个吉林省优秀博士学位论文。如此，本研究组已经分别于2013年、2016年，首次获得了本专业的吉林省优秀硕士学位论文和吉林省优秀博士学位论文。这也是对导师潘守甫先生殷切期望的告慰。本年度，在分子间氢键作用的类共价特性、高角动量f电子自旋极化等方面的研究均取得重要进展，并再次受邀撰写了5f价壳层电子与ds价电子作用的综述文章。经过仔细权衡考虑，本年度最为重要的研究突破，是在国际上首次提出了基于紧束缚密度泛函理论（DFTB）的针对碳sp价电子调哈伯德参数U方法，即DFTB+U，用以研究低维碳体系的电子结构，实现了阶段目标。
77, 王志刚*，”Superatom Properties of Gold Nanoparticles Confining Metal with 5f Valence Electrons”, 5th China-France Symposium on Advanced Materials (CFSAM-5), 中-法先进材料研讨会（国际会议）湖北，武汉(武汉理工大学) 2016年9月25-29日，大会邀请报告；
76, 王志刚*，”以f价壳层电子为核心的金属限域系统电子结构理论研究”, 9th International Conference on Computational Nanoscience and New Energy Materials (CNNEM-2016)，第9届计算纳米科学和新能源材料国际会议，上海（上海大学）2016年6月22- 26日，大会邀请报告；
75, 王志刚*，”以f价壳层电子为核心构造金属限域超原子系统的理论研究”, 第六届全国计算原子与分子物理学术会议，河南新乡，2016年8月5- 9日，大会邀请报告；
74, Gao Y., Jiang W. R., Chen L., Wang J., and Wang Z. G.*, First-principles study on charge-transfer in actinide-containing superatom from surface-enhanced Raman scattering, J. Mater. Chem. C, 2017, 5, 803-806 (2016, DOI: 10.1039/C6TC04865J);
73, Yu T. R., Tian C. J., Liu X. Z., Wang J., Gao Y., Wang Z. G.*, Spin Transfer in Polymer Degradation of Abnormal Linkage, Journal of ELECTRONIC MATERIALS, 2016, DOI: 10.1007/s11664-016-4904-8;
72, Jiang W. R., Gao Y., Xu D. X., Liu F.* and Wang Z. G.*, Structural influence on superatomic orbitals of typical gold nanostructure building blocks, Journal of ELECTRONIC MATERIALS, 2016 DOI: 10.1007/s11664-016-5006-3;
71, Gao Y., Liu X. Z.*, Wang Z. G.*, Ce@Au14: A Bimetallic Superatom Cluster with 18-Electron Rule, Journal of ELECTRONIC MATERIALS, 2016, DOI: 10.1007/s11664-016-4934-2;
70, Chen L., Wang Z. G.*, Li Z. Q.*, Zhang R. Q.*, Chemical Coupling SERS Properties of Pyridine on Silver-Caged Metal Clusters M@Ag12 (M = V−, Nb−, Ta−, Cr, Mo, W, Mn+, Tc+, Re+), Journal of ELECTRONIC MATERIALS, 2016, DOI: 10.1007/s11664-016-4993-4
69, Wang J., Gao Y., Zhang Z. Y., Xu D. X., Wang Z. G.* and Zhang R. Q.*, Structural asymmetry-facilitated tunability of spin distribution in the (10, 0) carbon nanotube induced by charging, Journal of ELECTRONIC MATERIALS, 2016, DOI: 10.1007/s11664-016-5244-4;
68, Lei Y. Y., Jiang W. R., Gao Y., Xu D. X., Wang B., Wang Z. G.*, First Principles Study of the Interaction of Rare Gases in a U@C60 Fullerene, Chemistry SELECT, 2016, 1, 5624–5627 (DOI: 10.1002/slct.201601389);
67. Wang J., Dai X., Jiang W. R., Yu T. R., Wang Z. G.*, The self-consistent charge density functional tight-binding theory study of carbon adatoms using tuned Hubbard U parameters, Int. J. Quantum Chem. 2017, 117, e25320 (2016, DOI 10.1002/qua.25320);
66. Wang B., Jiang W. R., Gao Y., Teo B. K.* and Wang Z. G.*, “Chirality recognition in concerted proton transfer process of prismatic water clusters”, Nano Research, 2016, 9, 2782-2795;
65. Gao Y., Wang Z. G.*, “Effects of 5f-elements on electronic structures and spectroscopic properties of gold superatom models”, Chin. Phys. B, 2016, 25, 083102(Review Article);
64. Lei Y. Y., Wang B., Gao Y., Jiang W. R., Xu D. X., Zhang W.* and Wang Z. G.*, “High stability of the He atom confined in a U@C60 fullerene”, RSC Adv., 2016, 6, 29288–29293;
63. Chen L., Gao Y., Cheng Y. K., Li H. C., Wang Z. G.*, Li Z. Q.*, Zhang R. Q.*, "Nonresonant Chemical Mechanism in Surface-Enhanced Raman Scattering of Pyridine on M@Au12 Clusters", Nanoscale, 2016, 8, 4086-4093;
62. Wang J., Jiang W. R., Wang B., Gao Y., Wang Z. G.* and Zhang R. Q.*, "Chirality dependent spin polarization of carbon nanotubes", New J. Phys., 2016, 18, 023029 (Highlight by Video abstract, accepted in 2016.01.04);
2015年，在研究组的团结努力下，于各方面取得了长足进展。本年度在国际主流SCI检索期刊被接受或发表论文14篇，影响因子大于3.0的11篇。组织国内学术会议2次，做会议邀请报告2次，研究组参加国际国内学术会议20余人次，发表会议论文18篇。在研究生培养方面，取得了重要成绩。本年，研究组获得省级优秀硕士学位论文1篇次，省级优秀博士学位论文1篇次（联合培养），吉林大学优秀博士学位论文1篇次。本年度撰写并发表了f电子与sp电子作用的自旋极化理论研究综述文章，概括总结了研究组近几年在相关研究中的进展。本年最为重要的研究突破，是发现了f电子与ds电子作用可形成超原子结构，并预言了其优异的基于超原子轨道的电子激发光谱特性。
61. 王志刚，“范德华(vdW)相互作用：电子关联的机制与近似”，中国物理学会秋季学术会，2015.09.11-09.13，长春，原子与分子物理分会-邀请报告;
60. 王志刚，“锕系限域的低维材料电子结构理论研究”, 中国材料大会，2015.07.10-07.14，贵阳，极端条件下的低维材料与器件分会-邀请报告;
59. Wang B., Jiang W. R., Dai X., Gao Y., Wang Z. G.* and Zhang R. Q.*, "Molecular orbital analysis of the hydrogen bonded water dimer", Sci. Rep., 2016, 6, 22099 ( accepted in 2015.12.31);
58. Jiang W. R., Wang Z. G.*, "First-Principles Calculations of Magnetism in Nanoscale Carbon Materials Confining Metal with f Valence Electrons", J. Clust. Sci., 2016, 27, 845-860 (2015, DOI: 10.1007/s10876-015-0956-9, Review Article);
57. Gao Y., Wang B., Lei Y.Y., Teo B. K.* and Wang Z. G.*, "Actinide-embedded gold superatom models: Electronic structure, spectroscopic properties and application in surface-enhanced Raman scattering", Nano Research, 2016, 9, 622-632 (2015, DOI: 10.1007/s12274-015-0942-4);
56. Ren J. C., Wang Z. G.,Zhang R. Q.*, Ding Z. J.* and Van Hove M. A.*, "Enhancement of spin polarization induced by Coulomb on-site repulsion between localized pz electrons in graphene embedded with line defects", Phys. Chem. Chem. Phys., 2015, 17, 30744-30750;
55. Wang J., Roeterdink W. G., Jiang W., Dai X., Gao Y., Wang B., Lei Y.Y., Wang Z. G.* and Zhang R. Q.*, “Charging-induced asymmetric spin distribution in an asymmetric (9,0) carbon nanotube”, Phys. Chem. Chem. Phys., 2015, 17, 28860-28865.（First Published online: 01 Oct 2015）;
54. Wu Z. N., Liu J. L., Gao Y., Liu H. W., Li T. T., Zou H. Y., Wang Z. G., Zhang K., Wang Y., Zhang H.*, Yang B.,“Assembly-Induced Enhancement of Cu Nanoclusters Luminescence with Mechanochromic Property”, J. Am. Chem. Soc., 2015, 137, 12906−12913;
53. Dai X., Gao Y., Jiang W. R., Lei Y. Y., Wang Z. G.*, “U@C28: The Electronic Structure Induced by 32-Electron Principle”, Phys. Chem. Chem. Phys, 2015, 17, 23308-23311 (Communication);
52. Yu T. R.△, Gao Y.△, Wang B., Dai X., Jiang W. R., Song R. X. , Zhang Z. W., Jin M. X., Tang Y. J., Wang Z. G.*, “Depolymerization of free-radical polymers with spin migrations”, ChemPhysChem., 2015, 16, 3308-3312 (Highlight in Atlas of Science);
51. Lei Y. Y.△, Jiang W. R.△, Dai X., Song R. X. , Wang B., Gao Y., Wang Z. G.*, “Slippage in stacking of graphene nanofragments induced by spin polarization”, Sci. Rep., 2015, 5, 10985;
50. Gao Y., Chen L., Dai X., Song R.X., Wang B., Wang Z. G.*,"A strong charge-transfer effect in surface-enhanced Raman scattering induced by valence electrons of actinide elements", RSC Adv., 2015, 5, 32198;
49. Zhu H. Y., Huang B. L., Li J. F., Jiang Z. Y., Wang B., Wang Z. G., Zhang R. Q.*, "Tunable dipole induced hydrogen bonds between a hydrogen molecule and alkali halides", Phys. Chem. Chem. Phys., 2015,17, 20361-20367;
48. Wang L., Song R. X., Xin M. S., Meng Y., Feng W., Wang Z. G.*, Jin M. X.*, Tang Y. J.*, "A Study of Adsorption Behavior of Single Water Molecule on the Surface of Polyhedral Oligomeric Silsesquioxanes" , J. Clust. Sci., 2015, 26, 541–550;
47. Chen L., Gao Y., Cheng Y. K., Sun Y. B., Wang Z. G.*, Li Z. Q.*, Zhang R. Q.*, "Strong Core@shell Dependence in SERS of Pyridine on Stable 13-Atom Silver-Caged Bimetallic Clusters", J. Phys. Chem. C, 2015, 119, 17429–17437;
46. Wang B., Wang L., Dai X., Gao Y., Jiang W. R., Han J., Wang Z. G.*, Zhang R. Q.*, "Correlation between Electron Delocalization and Structural Planarization in Small Water Rings", Inter. J. Quan. Chem., 2015, 115, 817–819 (Front cover);
2014年是“复杂分子系统中的相互作用”研究方向的研究组组建第五年，并于此年成立了吉林省“理论分子物理研究创新团队”。在研究组的积极努力下，在广大国际国内同仁的鼓励帮助下，本年度以我研究组为主（吉林大学一作和通讯单位）在国际主流SCI检索期刊被接受或发表论文12篇，其中一半贡献于物理学科，另一半贡献于交叉学科，影响因子大于3.0的11篇。组织国际和国内学术会议各1次，做会议邀请报告3次，研究组参加国际国内学术会议15余人次，发表会议论文10余篇。本年最为重要的研究进展，是发现了贯穿氢键水环的离域分子轨道，从而在单纯的理论研究中明确提出了水团簇氢键的类共价特性。
45. 王志刚，“不饱和价电子诱导的限域体系电子结构理论研究”，2014中国物理学会秋季学术会议，2014.09，原子与分子物理分会-邀请报告；
44. 王志刚，“复杂分子系统中的电子自旋极化”, 第四届全国原子分子光物理青年科学家论坛，2014.10，论坛自由发言报告；
43. Wang B., Xin M. S., Dai X., Song R. X., Meng Y., Han J., Jiang W. R., Wang Z. G.*, Zhang R. Q.*, “Electronic delocalization in small water rings”, Phys. Chem. Chem. Phys, 2015, 17, 2987-2990（2014, DOI: 10.1039/C4CP05129G）;
42. Song R. X., Feng W., Jimenez-Cruz C. A., Wang B., Jiang W. R., Wang Z. G.*, Zhou R. H.*, “Water film inside graphene nanosheets: electron transfer reversal between water and graphene via tight nano-confinement”, RSC Advances, 2015, 5, 274-280 （2014, DOI: 10.1039/C4RA13736A）;
41. Dai X., Gao Y., Xin M. S., Wang Z. G.*, Zhou R. H.*, “The Ground State and Electronic Structure of Gd@C82: A Systematic Theoretical Investigation of First Principle Density Functionals”, J. Chem. Phys., 2014, 141, 244306;
40. Han J., Dai X., Gao Y., Meng Y., Wang Z. G. *,“Defect-induced strong localization of uranium dicarbide on the graphene surface”, Phys. Chem. Chem. Phys, 2014, 16, 22784-22790;
39. Dai X., Han J., Gao Y., Wang Z. G.*, “De Novo Design of an Endohedral Heteronuclear Dimetallofullerene (U-Gd)@C60 with Exceptional Structural and Electronic Properties”, ChemPhysChem, 2014, 15, 3871-3876;
38. Chen L., Gao Y., Xu H., Wang Z. G. *, Li Z. Q. *, Zhang R. Q. *, “The mechanism of N-Ag bonding determined tunability of surface-enhanced Raman scattering of pyridine on MAg (M = Cu, Ag, Au) diatomic clusters.”, Phys. Chem. Chem. Phys, 2014, 16, 20665-20671;
37. Xin M. S., Dai X., Han J., Jin M. X., Jimenez-Cruz C. A., Ding D. J., Wang Z. G.*, Zhou R. H.*, “Carbon nanotubes adsorb U atoms differently in their inner and outer surfaces”, RSC Advances, 2014, 4, 30074-30080;
36. Gao Y., Dai X., Kang S. G., Jimenez Cruz C. A., Xin M. S., Meng Y., Han J., Wang Z. G.*, Zhou R. H.*, “Structural and electronic properties of uranium-encapsulated Au14 cage”, Scientific Reports, 2014, 4, 5862;
35. Gao Y.△, Zhou B.△, Kang S. G., Xin M. S., Yang P., Dai X., Wang Z. G.*, Zhou R. H.*, “Effect of Ligands on Characteristics of (CdSe)13 Quantum Dot”, RSC Advances, 2014, 4, 27146–27151;
34. Dai X., Xin M. S., Meng Y., Han J., Gao Y., Zhang W., Jin M. X., Wang Z. G.*, Zhang R. Q.*, “Stable electronic structures of a defective uranofullerene”, Carbon, 2014, 78, 19–25;
33. Meng Y., Dai X., Xin M. S., Tian C. J., Liu H., Jin M. X., Wang Z. G.*, Zhang R. Q.*, "Environmental- Confinement-Induced Stability Enhancement of Chiral Molecules", ChemPhysChem, 2014, 15, 2672–2675 ( Communications);
32. Meng Y., Xiu P., Huang B. L., Wang Z. G.*, Zhang R. Q.*, Zhou R. H.*, "A unique feature of chiral transition of a difluorobenzo[c]phenanthrene molecule confined in a boron-nitride nanotube based on molecular dynamics simulations", Chem. Phys. Lett., 2014, 591, 265–267;
31. 王志刚，“复杂分子系统中的相互作用”, 第十七届全国原子与分子物理学术会议，2013.07，大会邀请报告;
30. Han J., Dai X., Cheng C., Xin M. S., Wang Z. G.*, Huai P.*, Zhang R. Q.*, "Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons", J. Phys. Chem. C, 2013, 117, 26849-26857;
29. Meng Y., Wu Q., Chen L., Wangmo S., Gao Y., Wang Z. G.*, Zhang R. Q.*, Ding D. J., Thomas N., and Thomas F., "Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments", Nanoscale, 2013, 5, 12178-12184;
28. Xin M. S., Dai X, Huang B. L., Meng Y., Feng W., Jin M.X., Wang Z. G.*, Zhang R. Q.*, “Basis Set Effect on Defect Induced Spin Polarization of a Carbon Nanotube in Density Functional Theory Calculations”, Chem. Phys. Lett., 2013, 585, 107-111;
27. Song R. X., Wangmo S., Xin M. S., Meng Y., Huai P., Wang Z. G.*, Zhang R. Q.*, “Anomalous stability of graphene containing defects covered by a water layer”, Nanoscale, 2013, 5, 6767-6772 (Inside back cover);
26. Chen L., Li Z. Q., Meng Y., Lu M., Wang Z. G. and Zhang R. Q., "Chemical Mechanism and Tunability of Surface-enhanced Raman Scattering of Pyridine on Heteronuclear Coinage Metal Diatomic Clusters: A Density Functional Study", J. Phys. Chem. C, 2013, 117, 12544–12551;
25. Dai X., Cheng C., Zhang W., Xin M. S., Huai P.*, Zhang R. Q.*, Wang Z. G.*, “Defect Induced Electronic Structure of Uranofullerene”, Scientific Reports, 2013, 3, 1341;
24. Li J.,Li H. D.*, Wang Z. G., Zou G. T., "Structure, magnetic, and electronic properties of hydrogenated two-dimensional diamond films", Appl. Phys. Lett., 2013, 102, 073114;
23. 王志刚，“限域的尺寸和量子效应理论研究—‘体内’手性分子对映体转变的可能影响因素”， 第四届全国计算原子与分子物理学术会议，2012.08，大会邀请报告;
22. 王志刚，“复杂分子系统中的相互作用理论研究”，首届全国原子分子光学物理青年科学家论坛，2012.02，论坛自由发言报告;
21. Wangmo S., Song R. X., Wang L., Ding D. J., Wang Z. G.* and Zhang R. Q.*, "Strong interactions and charge transfers between a charged benzene molecule and multilayer graphenes",J. Mater. Chem., 2012, 22, 23380–23386;
20. Tian C. J.△, Xiu P.△, Meng Y., Zhao W. Y., Wang Z. G.* and Zhou R. H.*, "Enantiomerization Mechanism of Thalidomide and the Role of Water and Hydroxide Ions", Chem. Eur. J., 2012, 18, 14305-14313 (Front cover);
19. Li H. D.*, Li J., Wang Z. G., Zou G. T., "Layer number-dependent structural evolution of two-dimensional diamond films", Chem. Phys. Lett., 2012, 22, 130-133;
18. Meng Y., Tian C. J., Wang F. T., Wang Z. G.* , Jin M. X., Chen L., Feng W., Ding D. J., "Hyperconjugation effect on the structural stability of a tert-butyl and its derived C4Hn (n=4-10) isomers", J. Theor. Comput. Chem. 2012, 11, 1217-1225;
17. Dai X., Meng Y., Xin M. S., Wang F. T., Fei D. H., Jin M. X., Wang Z. G.*, Zhang R. Q.*, "Energetics and Electronic Properties of a Neutral Diuranium Molecule Encapsulated in C90 Fullerene",Procedia Chemistry,2012, 7, 528-533 (ATALANTE 2012 – Nuclear Chemistry For Sustainable Fuel Cycles);
16. Xin M. S., Wang F. T., Meng Y., Tian C. J., Jin M. X., Wang Z. G.* and Zhang R. Q.* “Characteristic Vibrational Modes and Electronic Structures of Carbon Nanotubes Containing Defects”, J. Phys. Chem. C, 2012, 116, 292–297;
15. Yang Z. X.△, Wang Z.G.△, Tian X.L., Xiu P.* and Zhou R. H.* ,”Amino Acid Analogues Bind to Carbon Nanotube via π-π interactions: Comparison of Molecular Mechanical and Quantum Mechanical Calculations” J. Chem. Phys. 2012, 136, 025103 (Highlight in Biochemical Physics);
14. Wang F.T., Chen L., Tian C.J., Meng Y., Wang Z.G.*, Zhang R.Q.*, Jin M.X., Zhang P., Ding D. J., “Interactions between free radicals and a graphene fragment: Physical versus chemical bonding, charge transfer, and deformation”, J. Comput. Chem. 2011, 32, 3264–3268;
13. Tian C. J., Wang Z. G.*, Jin M. X.*, Zhao W. Y., Meng Y., Wang F. T., Feng W., Liu H., Ding D. J., Wu D., “Transformation mechanism of a H2 molecule from physisorption to chemisorption in pristine and B-doped C20 fullerenes”, Chem. Phys. Lett., 2011,511,393;
12. 王志刚，“限域手性识别动力学研究”，中国物理学会秋季学术会议，2010.09，原子与分子物理分会-邀请报告;
11. Wang Z. G.; Wang C. L.; Xiu P.; Qi W. P.; Tu Y. S.; Shen Y. M.; Zhou R. H.; Zhang R. Q. *; Fang H. P. *; “ Size Dependence of Nanoscale Confinement on Chiral Transformation”, Chem. Eur. J. 2010, 16, 6482–6487 (Inside cover, 并被 ChemViews 选为新闻报道);
10. Tian C.J.; Wang Z.G.*; Pan S.F.*; Jin M.X.; et. al.,“ Theoretical study on the structures and dissociation processes of hexatomic sulphur” J. Mol. Struc.(THEOCHEM) 2009, 906, 1-5（卷首）;
9. Wang C. L.; Lu H. J.; Wang Z. G.; Xiu P.; Zhou B.; Hu J.; Fang H. P.*; et. al.,“ Stable liquid water droplet on a water monolayer formed at room temperature on ionic model substrates”, Phys. Rev. Lett 103, 2009, 137801;
8. Liu W. L.; Wang Z. G.; Zheng Z. R.*; Su W. H.; et. al,“ Effect of _-Ring Rotation on the Structures and Vibrational Spectra of _-Carotene: Density Functional Theory Analysis”, J. Phys. Chem. A 2008, 112, 4815-4825;
7. Yao M.G.; Wang Z.G.*(负责理论）; Liu B.B.*; Pan S.F.; Jin M. X.; et. al,“ Raman signature to identify the structural transition of single wall carbon nanotubes under high pressure”, Phys. Rev. B 2008, 78, 205411;
6. Wang Z.G.*; Zheng Z.R.*; Yu J.H.,“Transient gain property of a weak probe field in an asymmetric semiconductor coupled double quantum well structure”, Phys. Lett. A 2007, 370, 113-118;
5. Wang Z.G.*; Yao M.G.; Pan S.F.*; Jin M. X.; Liu B. B.; Zhang H. X.; et. al, “ A barrierless process from physisorption to chemisorption of H2 molecules on light-element-doped fullerenes”, J. Phys. Chem. C 2007, 111, 4473-4476;
4. Wang Z.G.; Pan S.F.*;Yao M.G.; Wang G.; Lv S. W.; Jin M. X. et. al.“ The two hydrogen transfer dissociation channels of nicotine molecule in the gas phase”, J. Mol.Struc.(THEOCHEM) 2006, 767, 95-101;
3. Wang Z. G.; Lian K. Y.; Pan S. F.*; Fan X. H., “A path from Ih to C1 symmetry for C20 cage molecule”, J. Comput. Chem. 2005, 26, 1279–1283;
2. Wang Z. G., Zhang C. H., Fan X. H., Pan S. F., Yan B., Jin M. X., “Electronic states of C20 isomers”, Chin.Phys, 2005, 14, 1622-1625;
1. 王志刚，敖淑艳，闫冰，潘守甫，于俊华 等，“S3分子的结构与最可几解离过程理论研究”，高等学校化学学报，2004, Vol.25, No.8, 1529-1532;