王一波,男,1962年11月生,教授,博士生导师。理论与计算化学、分子间相互作用研究方向。

       贵州大学教授,中国科学院地球化学研究所矿物物理学博士点博士生导师,贵州大学无机化学、物理化学硕士点导师。贵州大学网络与信息化管理中心主任,贵州省高性能计算化学重点实验室主任。曾任全国青联委员、第九届贵州省政协常委、第五届贵州省科协副主席、第七届贵州省青联副主席。

       1992年获得首届贵州省青年科技奖,1994年被批准享受国务院政府特殊津贴、获国家教委优秀年轻教师基金资助,1995年被国家人事部、国家教委授予"全国优秀教师"称号,1996年被国家人事部授予"国家级有突出贡献中青年专家"称号,并入选国家"百千工程"、贵州省首批“跨世纪人才工程”培养对象,2008年被评为贵州省首批核心专家。

       主持和参加了国家自然科学基金重大项目、国家自然科学基金面上项目、国家教委优秀年轻教师基金项目和省级各种科学基金项目课题12项,还参加了北大西洋公约国际合作科学基金项目和香港特区政府资助局基础科学研究项目的研究。获得贵州省科技进步一等奖1项、二等奖1项、三等奖3项,省政府颁发的首届省青年科技论文一等奖1项。

       在J. Am. Chem. Soc.,J. Chem. Phys., Chem. Eur. J., J. Phys. Chem.,Chem. Phys. Letter,《中国科学》、《科学通报》和《化学学报》等国内外著名权威学术期刊上发表学术论文数十篇,已被美国科学引文索引SCI他引400多次,有的单篇引用达100多次,有的被国内外学者写入专著和教材。

部分研究论文目录

01. Supramolecular Interactions between Fullerenes and Porphyrins
   Yi-Bo Wang and Zhenyang Lin
   J. Am. Chem. Soc., Comm. 125, 6072-6074, 2003

02. The Nature of the Noncovalent Interactions between Benzene and C60 Fullerene
   Ming-Ming Li, Yi-Bo Wang, Yu Zhang and Weizhou Wang
   Journal of Physical Chemistry, 120(28), 5766-5772, 2016

03. Experimental and theoretical investigations on spectroscopic properties of the imidazole-fused
   phenanthroline and its derivatives
   Rongfeng Zhong, Shengxian Xu, Jinglan Wang, Feng Zhao, Hongying Xia and Yi-Bo Wang
   Spectrochimica Acta Part A – Molecular and Bimolecular Spectroscopy, 161, 27-32, 2016

04. Substituent effects on gas-phase homolytic Fe-O and Fe-S bond energies of m-G-
   C6H4OFe(CO)(2)(eta(5)-C5H5) and m-G-C6H4SFe(CO)(2)(eta(5)-C5H5) studied using Hartree-Fock
   and density functional theory methods
   Qing Zeng, Zucheng Li, Yi-Bo Wang, Huaqiang Zhai, Ou Tao, Yun Wang, Jun Guan and Yuanyuan
   Zhang
   Journal of Physical Organic Chemistry, 29(4), 172-184, 2016

05. Computational and spectroscopic studies of the imidazole-fused phenanthroline derivatives
   containing phenyl, naphthyl, and anthryl groups
   Jinglan Wang, Shengxian Xu, Feng Zhao, Hongying Xia and Yi-Bo Wang
   Journal of Molecular Structure, 1108, 46-53, 2016

06. Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline
   ligands: a joint experimental and theoretical investigation
   Shengxian Xu, Jinglan Wang, Feng Zhao, Hongying Xia and Yi-Bo Wang
   Journal of Molecular Modeling, 21(12), 313, 2015

07. Copper(I) complexes of phenanthrolineimidazole ligands: structures, photophysical properties,
   and quantum chemical studies
   Sheng-Xian Xu, Jing-Lan Wang, Feng Zhao, Hong-Ying Xia and Yi-Bo Wang
   Transition Metal Chemistry, 40(7), 723-732, 2015

08. The benzene ... naphthalene complex: A more challenging system than the benzene dimer for
   newly developed computational methods
   Weizhou Wang, Tao Sun, Yu Zhang and Yi-Bo Wang
   Journal of Chemical Physics, 143(11), 114312, 2015

09. Benchmark calculations of the adsorption of aromatic molecules on graphene
   Weizhou Wang, Tao Sun, Yu Zhang and Yi-Bo Wang
   Journal of Computational Chemistry, 36(23), 1763-1771, 2015

10. Computational prediction for emission energy of iridium (III) complexes based on TDDFT
   calculations using exchange-correlation functionals containing various HF exchange percentages
   Sheng-Xian Xu, Jing-Lan Wang, Hong-Ying Xia, Feng Zhao and Yi-Bo Wang
   Journal of Molecular Modeling, 21(2), 22, 2015

11. On the nature of the stacking interaction between two graphene layers
   Weizhou Wang, Yu Zhang, Tao Sun and Yi-Bo Wang
   Chemical Physics Letters, 620, 46-49, 2015

12. Theoretical Insights into the Absorption and Emission Properties of Blue Luminescent Copper(I)
   Complexes Based on the Pyrazolyl-Pyridine Ligands
   Qiang Li, Sheng-Xian Xu, Jing-Lan Wang, Hong-Ying Xia, Feng Zhao and Yi-Bo Wang
   Internal Journal of Quantum Chemistry, 114(24), 1685-1691, 2014

13. Substituent effects in the pi...pi interaction between graphene and benzene: An indication for the
   noncovalent functionalization of graphene
   Weizhou Wang, Tao Sun, Yu Zhang and Yi-Bo Wang
   Computational and Theoretical Chemistry, 1046, 64-69, 2014

14. Accesses to electronic structures and the excited states of blue luminescent copper(I) complexes
   containing N-heterocyclic carbene ligands:A DFT/TDDFT exploitation
   Qiang Li, Feng Zhao, Shengxian Xu, Hongying Xia, Jinglan Wang and Yi-Bo Wang
   Journal of Molecular Modeling, 20(9), 2416, 2014

15. Accesses to electronic structures and the excited states of iridium complexes containing pyrazolyl
   or benzimidazoly ligands:A DFT/TDDFT exploitation
   Qiang Li, Zhenhua Xiong, Hongying Xia, Feng Zhao, Wenqu Liu and Yi-Bo Wang
   Inorganica Chimica Acta, 416, 180-185, 2014

16. Noncovalent π•••π interaction between graphene and aromatic molecule: Structure, energy, and
   nature
   Weizhou Wang, Yu Zhang and Yi-Bo Wang
   The Journal of Chemical Physics, 140, 094302, 2014

17. The nature of the I ... I interactions and a comparative study with the nature of the pi ... pi
   interactions
   Weizhou Wang, Yan Zhao, Yu Zhang and Yi-Bo Wang
   Computational and Theoretical Chemistry, 1030, 1-8, 2014

18. Unexpected strong stacking interactions between the homogeneous dimers of C6FxI(6_x) (x = 0,
   1, 2, 3, 4 and 5)
   Weizhou Wang, Yu Zhang and Yi-Bo Wang
   Computational and Theoretical Chemistry, 1023, 88–94, 2013

19. Nitric acid catalyzed hydrolysis of SO3 in the formation of sulfuric acid: A theoretical study
   Bo Long, Chun-Ran Chang, Zheng-Wen Long and Yi-Bo Wang
   Chemical Physics Letters, 581, 26–29, 2013

20. Theoretical study on the gas phase reaction of dimethyl sulfoxide with atomic chlorine in the
   presence of water
   Wen-xue Mao, Zheng-wen Long, Bo Long and Yi-Bo Wang
   Structural Chemistry, 24, 383–392, 2013

21. Electronic structures and spectral properties of rhenium (I) tricarbonyl cyclopenta[b]dipyridine
   complexes containing different aromatic ring groups
   Hongying Xia, Feng Zhao, Wenqu Liu and Yi-Bo Wang
   Journal of Organometallic Chemistry, 727, 10-18, 2013

22. Synthesis, spectroscopic, and DFT studies of rhenium(I) complexes with phenanthrolineimidazo
   ligands containing thienyl moieties
   Jie-Xiu Wang, Hong-Ying Xia, Wen-Qu Liu, Feng Zhao and Yi-Bo Wang
   Inorganica Chimica Acta, 394, 92–97, 2013

23. The π•••π Stacking Interactions between Homogeneous Dimers of C6FxI(6−x) (x = 0, 1, 2, 3, 4,
   and 5): A Comparative Study with the Halogen Bond
   Weizhou Wang, Yu Zhang and Yi-Bo Wang
   The Journal of Physical Chemistry A, 116, 12486−12491, 2012

24. Towards an understanding of the absorption and emission spectra of rhenium(I) tricarbonyl
   polypyridine complexes containing NO2 group: A density functional theory study
   Feng Zhao, Wen-qu Liu, Hong-ying Xia and Yi-Bo Wang
   Computational and Theoretical Chemistry, 997, 49–54, 2012

25. A rhenium(I) complex with indolyl-containing ligand: Synthesis, photophysical properties and
   theoretical studies
   Feng Zhao, Jie-xiu Wang and Yi-Bo Wang
   Inorganica Chimica Acta, 387, 100–105, 2012

26. Theoretical Study on HO2-Initiated Atmospheric Oxidation of Halogenated Carbonyls
   Bo Long, Zheng-Wen Long and Yi-Bo Wang
   International Journal of Quantum Chemistry, 112, 1926–1935, 2012

27. Electronic structures and spectral properties of rhenium(I) tricarbonyl diimine complexes with
   phosphine ligands: DFT/TDDFT theoretical investigations
   Feng Zhao, Jie-xiu Wang, Wen-qu Liu and Yi-Bo Wang
   Computational and Theoretical Chemistry, 985, 90–96, 2012

28. Formic Acid Catalyzed Gas-Phase Reaction of H2O with SO3 and the Reverse Reaction: A
   Theoretical Study
   Bo Long, Zheng-wen Long and Yi-Bo Wang
   ChemPhysChem, 13, 323- 329, 2012

29. O…pi and O–H…pi interactions: the first disclosure of the nature of 1,3,4-oxadiazol aromatic
   contacts
   Li Wang, Zhenfeng Zhang and Yi-Bo Wang
   CrystEngComm, 14, 7877–7881, 2012

30. DFT/TDDFT theoretical studies on electronic structures and spectral properties of rhenium(I)
   phenanthrolineimidazo complexes
   Feng Zhao, Jie-xiu Wang and Yi-Bo Wang
   Computational and Theoretical Chemistry, 973, 40–46, 2012

31. Theoretical Studies on Reactions of the Stabilized H2COO with HO2 and the HO2…H2O Complex
   Bo Long, Xing-feng Tan, Zheng-wen Long and Yi-Bo Wang
   The Journal of Physical Chemistry A, 115, 6559–6567, 2011

32. Theoretical Study on the Gas Phase Reaction of Sulfuric Acid with Hydroxyl Radical in the
   Presence of Water
   Bo Long, Wei-jun Zhang, Xing-feng Tan, Zheng-wen Long and Yi-Bo Wang
   The Journal of Physical Chemistry A, 115, 1350–1357, 2011,

33. Theoretical studies on the gas phase reaction mechanisms and kinetics of glyoxal with HO2 with
   water and without water
   Bo Long, Wei-jun Zhang, Xing-feng Tan, Zheng-wen Long and Yi-Bo Wang
   Computational and Theoretical Chemistry 964,248–256, 2011

34. Synthesis and Characterization of Pentaarylated [60]Fullerene Coordinated Complexes [(η2-
   Ar5C60H)M(PPh3)2] (M_ Pt, Pd) and an ab initio Study on Their Isomerism
   Li-Cheng Song, Peng-Chong Liu, Qing-Mei Hu, Zhenyang Lin and Yi-Bo Wang
   European Journal of Inorganic Chemistry, 11, 2164-2169, 2003

35. DFT and HF Studies of the Geometry, Electronic Structure, and Vibrational Spectra of
   2- Nitrotetraphenylporphyrin and Zinc2-Nitrotetraphenylporphyrin
   Wei Li, Yi-Bo Wang, Ioanna Pavel, Yong Ye, Zhang-Ping Chen, Ming-Dao Luo, Ji-Ming Hu,and
   Wolfgang Kiefer
   The Journal of Physical Chemistry A, 108, 6052-6058, 2004

36. Theoretical study of stable intermolecular complexes of furan with hydrogen halides
   Dong-Mei Huang, Yi-Bo Wang, Lisa M. Visco, and Fu-Ming Tao
   The Journal of Physical Chemistry A, 108, 11375-11380, 2004

37. DFT/TDDFT Studies of the Geometry, Electronic Structure and Spectra of(12S)-1,4,7,10-
   Tetraazadicyclo[10,3,0]-Pentadecane-3,11-Dione and Its Derivatives
   Wei Li, Yi-Bo Wang, Ioana Pavel, Quan Yuan, Yong Ye, En-Qin Fu, Ming-Dao Luo, Ji-Ming Hu, and
   Wolfgang Kiefer
   The Journal of Physical Chemistry A, 109, 2878-2886, 2005

38. Metallophilicity versus pi-pi Interactions: Ligand-unsupported Argentophilicity/ Cuprophilicity in
   Oligomer-of-dimer Structures [M2L2]n (M = Cu(I) or Ag(I), L = tridentate ligand)
   Jie-Peng Zhang, Yi-Bo Wang, Xiao-Chun Huang, Yan-Yong Lin, and Xiao-Ming Chen
   Chemistry - A European Journal, 11, 552-561, 2005

39. Theoretical study of stable intermolecular complexes of thiophene with hydrogen halides
   Dong-Mei Huang, Yi-Bo Wang, Lisa M. Visco, and Fu-Ming Tao
   Chemical Physics Letters, 407, 222-226, 2005

40. Spectroscopic and Computational Studies on the Coordination-Driven Self-Assembly Complexes
   (ZnL)2 and (NiL)2 [L) Bis(2,4-dimethyldipyrrin-3-yl)methane]
   Wei Li, Yi-Bo Wang, Lan-Ying Yang, Xu-Feng Shan, Xuan Cai, Adriana Szeghalmi, Yong Ye,Jin-Shi
   Ma, Ming-Dao Luo, Jiming Hu and Wolfgang Kiefer
   The Journal of Physical Chemistry B, 110, 21958-21965, 2006

41. Spectroscopic and computational studies on self-assembly complexes of bis(pyrrol-2-
   ylmethyleneamine) ligands linked by alkyl spacers with Cu(II)
   Wei Li,Yi-Bo Wang, Lanying Yang, Adriana Szeghalmi, Yong Ye, Jinshi Ma, Mingdao Luo, Ji-ming
   Hu and Wolfgang Kiefer
   Journal of Raman Spectroscopy,38(5), 483-495, 2007

42. Accurate Calculation of the Binding-Energy of the Water Dimer
   Yi-Bo Wang, Fu-Ming Tao and Yuh-Kang Pan
   THEOCHEM, 115 (3): 235-239, 1994

43. H2S...HOH or H2O...HSH, Which is More Stable in the Water-Hydrogen Sulfide Complex
   Yi-Bo Wang, Fu-Ming Tao and Yuh-Kang Pan
   Chemical Physics Letters, 230 (6): 480-484, 1994

44. On the Molecular Electrostatic Potentials obtained with MNDO, AM1 or MNDO-PM3
   Wavefunctions.
   Yi-Bo Wang
   WATOC90 , B, BA-51, Toronto, Canada. 1990.

45. 高级量子化学从头计算法研究H2S和H2O分子间相互作用
   王一波
   中国科学 B辑 25(7), 673-682, 1995

46. 氢键的精确从头计算方法及其用于HF、H2O和NH3分子间氢键研究
   王一波,陶福明、潘毓刚
   中国科学 B辑 25(10), 1016-1025, 1995

47. 量子化学从头计算法研究C60的分子静电势
   王一波
   科学通报 40(2), 131-134, 1995

48. 量子化学从头计算法研究C120的分子静电势
   王一波
   科学通报 41(2), 190-191 , 1996

49. 量子化学从头计算法研究C70的分子静电势
   王一波
   科学通报 42(1), 41-44, 1997

50. 量子化学从头计算法研究C76的分子静电势
   王一波
   化学学报 54, 1165-1169, 1996

51. 量子化学从头计算法研究C84的分子静电势
   王一波
   化学学报 54, 1070-1075, 1996

52. DNA碱基的电子相关效应
   王一波
   化学学报 54, 1047-1053, 1996

53. 高级从头计算法研究PH3与NH3的相互作用
   张 愚、王一波、孙泽民、田安民
   化学学报 57, 1123-1128, 1999

54. 量子化学研究水对Adenine-Thymine 碱基对构型的影响
   谈 勇 王一波
   化学学报 53,64, 1407~ 1410, 2006

55. 传统氢键(X—H…Y)还是X—H…π相互作用?——无机苯与卤化氢相互作用本质的量子化学研究
   梁 雪 王一波
   化学学报 66(12), 1385-1390,2008

56. SiH4与HX(X=F,Cl,Br,I)形成的二氢键复合物的结构特征及本质
   刘 红 陈燕芹 王一波
   化学学报 66(3), 301-307, 2008

57. 5水合甘氨酸复合体的结构和性能的理论研究
   孟祥军, 郭小松, 贾俊芳, 和 芹, 王一波
   化学学报 69(01), 25-36,2011

58. C60与铈卟啉相互作用的密度泛函理论研究
   严安平, 孙 涛, 王一波
   化学学报 69(18), 2075-2079,2011

59. 苯-卤素(X2,X=F,Cl,Br,I) 相互作用本质的对称性匹配微扰理论研究
   梁 雪,孙 涛,王一波
   高等学校化学学报 33, 541-547 (2012)

60. 用GGA密度泛函及其长程-色散校正方法计算各类氢键的结合能
   孙 涛, 王一波
   物理化学学报, 2011, 27 , 2553-2558