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
