基本介紹
- 中文名：徐定國
- 出生日期：1977年11月
- 畢業院校：四川大學
- 學位/學歷：理學博士
- 專業方向：生物蛋白酶的催化反應動力學模擬、生物質能源轉化中的理論問題
- 職稱：教授
徐定國：男，四川大學化學學院教授,博士生導師。1977年11月出生。1998年畢業於四川大學，獲學士學位。2003年在四川大學獲博士學位。2003-2008年在美國新墨西哥大學化學系郭華教授組開展博士後研究，主要研究有機金屬不對稱催化機理和酶催化反應動力學的模擬。2008年5月到四川大學化學學院任教授。目前的研究興趣包括纖維素微晶結構以及被纖維素酶識別的機理分子模擬研究，含金屬的生物蛋白酶的催化反應機理的理論研究，已發表學術論文40餘篇，其中J. Am. Chem. Soc. 5篇，J. Biol. Chem. 1篇等。承擔國家自然科學基金兩項，入選2010年教育部“新世紀優秀人才支持計畫”。
2008.5- 現在 四川大學化學學院教授,博士生導師
2003.8-2008.4 新墨西哥大學化學與化學生物系 博士後
1998.9-2003.6 四川大學化學學院 獲理學博士學位
1994.9-1998.6 四川大學化學系 獲理學學士學位
主要研究方向
生物蛋白酶的催化反應動力學模擬
生物質能源轉化中的理論問題
主要工作業績
代表性成果 （獲獎成果、專著、論文、專利）
92. Ruihan Wang and Dingguo Xu*,Molecular Dynamics Investigations of Oligosaccharides Recognized by Family 16 and22 Carbohydrate Binding Modules, Phys. Chem. Chem. Phys., acceptedfor publication, 2019
91. Xiaoqin Wang, Zhi-Min Li, QingyueLi, Mingsong Shi, Lingling Bao, Dingguo Xu and Zhimin Li, Purification and BiochemicalCharacterizaiton of FrsA Protein from Vibrio vulnificus as an Esterase, PLOSOne, 2019, e0215084
90. Cuifang Hu, Zhiyu Xue, Xin Wang*and Dingguo Xu*, Molecular Dynamics Exploration of the Amorphous SurfaceStructure and Properties of the Biomimetic β-TricalciumPhosphate, Appl. Surf. Sci., 2019, 484, 72-82.
89. Haojie Gu, Zhiyu Xue, MenghaoWang, Mingli Yang, Kefeng Wang* and Dingguo Xu*,The Effect of HydroxyapatiteSurface on BMP-2 Biological Properties by Docking and Molecular Simulation Approach,J. Phys. Chem. B, 2019, 123, 3372–3382.
88. Mingsong Shi and Dingguo Xu*,Molecular Dynamics Exploration of Tweezer-Binding Sites of 14-3-3s Protein: Implicationfor the Inhibition Mechanism, Front. Chem. 2019, 7, 237.
87. Zhilin Yang, Tong Wei, Hui Huang,Hong Yang, Yang Zhou* and Dingguo Xu*, Computational Simulations Guide theSelection of Mutation Points for Old Yellow Enzymes Family to Control the DegradationPathway of 2,4,6-Trinitrotoluene, Phys. Chem. Chem. Phys., 2019, 21,11589-11598.
85. Zhiyu Xue, Mingli Yang and DingguoXu*, Nucleation of Biomimetic Hydroxyapaptite Nanoparticles on the surface ofType-I Collagen: Molecular Dyanmics Investigations, J. Phys. Chem. C,2019, 123, 2533-2543
85. Mingsong Shi, Dingguo Xu*and Jun Zeng*, GPU Accelerated Quantum Virtual Screening: Application for naturalinhibitors of New Dehli Metalloprotein (NDM-1), Front. Chem., 2018,6, 564.
84. Qingyu Liu, Xuehua Dong, GuohongZou, Dingguo Xu* and Zhien Lin*, An inorganic-organic hybrid solid with B5O7(OH)3clusters bridged and decorated by zinc-amine complexes, Inorg. Chem. Comm.,2018, 96, 97-100.
83. Feiyun Jia, Changzhen Yin, ZengYang, Sun Rui, Yi-Cen Ge, Dingguo Xu, Hua Chen, Chunchun Zhang* and HaiyanFu*, Mechanism of Direct C−H Arylation of Pyridine via a Transient ActivatorStrategy: A Combined Computational and Experimental Study, J. Org. Chem.,2018,83, 10389-10397.
82. Xia Mu and Dingguo Xu*,Molecular Dynamics Investigations of the Substrate Binding of Leucotriene A4 Hydrolase:Implication for the Catalytic Mechanism, J. Phys. Chem. B,2018, 128, 7253-7263.
81. Jing Xiong, Chunchun Zhang* andDingguo Xu*, Catalytic Mechanism of NanC from Streptococcus pneumoniae:From Covalent Intermediate to Product, J. Mol. Model., 2018, 24, 297
80. Junxian Chen, Qingyu Liu, HaoLi, Zhigang Zhao, Zhiyun Lu, Yan Huang* and Dingguo Xu*, In Silico and ExperimentalInvestigations of D-A-D’ Structural Molecules as Donor Materials in Organic Solar Cell,Front. Chem., 2018, 6, 200.
79. Xuehua Dong, Ling Huang, QingyuLiu, Hongmei Zeng, Zhien Lin, Dingguo Xu and Guohong Zou*, Perfect BalanceHarmony in Ba2NO3(OH)3: A Beryllium-Free Nitrateas UV Nonlinear Optical Material, Chem. Comm., 2018, 54, 5792-5795.
78. Qing Xie, Zhiyu Xue, Haojie Gu,Cuifang Hu, Mingli Yang, Xin Wang* and Dingguo Xu*, Molecular Explorationof Ordered-to-Disordered Surface Structure of Biomematic Hydroxyapatite Nanoparticle,J. Phys. Chem. C, 2018, 122, 6691-6703.
77. Zhilin Yang, Junxian Chen, YangZhou*, Hui Huang, Dingguo Xu*, and Chaoyang Zhang, Understanding HydrogenTransfer Mechanism for the Biodegradation of 2,4,6-Trinitrotoluene Catalyzed byPentaerythritol Tetranitrate Reductase: Molecular Dynamics Simulation, Phys.Chem. Chem. Phys. 2018, 20, 12157-12165.
76. Dehui Chen, Yeshuang Zhong, ChunchunZhang, Dingguo Xu* and Zhien Lin*, Dual-ligand approach for the solvent-freesynthesis of indium-based coordination polymers, Inorg. Chem. Comm.2018, 92,74-77.
75. Wang Pan, Lijun Mao, MingsongShi, Yonghong Fu, Weng Feng, Youzhou He, Dingguo Xu* and Lihua Yuan*, Cytochromecycle[6]arimide complex as supramolecular catalysts in methanol, New J. Chem.,2018, 42, 3857-3866.
74. Penghui Li, Chunchun Zhang andDingguo Xu*, Molecular Dynamics Investigations of Cello-oligosaccharide Recognitionby the Multidomain Endoglucanase Cel9G from Clostridium cellulovorans, Phys.Chem. Chem. Phys., 2018, 20, 5235- 5245.
73. Wei Wang, Huajun Yang, Min Luo,Yeshuang Zhong, Dingguo Xu, Tao Wu* and Zhien Lin*, A 36-Membered Ring Metal Chalcogenidewith a Very Low Framework Density, Inorg. Chem., 2017, 56, 14730−14733
72. Yeshuang Zhong, Wei Zhang, DaichuanMa, Dingguo Xu* and Zhien Lin*, A three-dimensional lead borate with a fluoritenet constructed from different cluster building units, Inorg. Chem. Comm.,2017, 86, 108-111.
71. Yeshuang Zhong, Cheng Chen, ChunchunZhang, Dingguo Xu* and Zhien Lin*, Multipole functions of amines in the synthesisof anionic, cationic, and neutral indium oxalates, Inorg. Chem. Comm.,2017, 84, 186-189.
70. Qingyu Liu, Fang Zuo, ZhigangZhao, Junxian Chen* and Dingguo Xu*, Molecular Dynamics Investigations ofAn Indicator Displacement Assay Mechanism in Liquid Crystal Sensor, Phys.Chem. Chem. Phys., 2017, 19(35) 23924-23933 [HOT ARTICLE]
69. Jing Xiong and Dingguo Xu*,Insights into the Catalytic Mechanism of Unsaturated Glucuronyl Hydrolase of Bacillussp. GL1, J. Phys. Chem. B, 2017, 121, 931-941.
68. Xia Mu, Chunchun Zhang, and DingguoXu*, Qutuamn Mechanical and Molecular Mechanical Study of the Catalytic Activityof N-Domain of Angiontensin Converting Enzyme, J. Mol. Model. 2016,22, 132.
67. Hong Wu, Dingguo Xu*, MingliYang* and Xindong Zhang, Surface Structure of Hydroxyapatite from Simulated AnnealingMolecular Dynamics Simulations, Langmuir, 2016, 32, 4643-4652
66. Kangcai Wang, Yixuan Bian, JingLi, Dingguo Xu* and Zhien Lin*, Amine-Ligated Approach for the Synthesisof Extra-Large-Pore Zinc Phosphites with qtz-h and bnn Topologies, Inorg.Chem., 2016, 55, 3727-3729
65. Qinfei Huang, Liangwei Jiang,Wenting Liang, Jianchang Gui, Dingguo Xu, Wanhua Wu, Yoshito Nakai, Masaki Nishijima,Gaku Fukuhara, Tadashi Mori, Yoshihisa Inoue, Cheng Yang, Inherently Chiral Azonia[6]helicene-Modifiedbeta-Cyclodextrin: Synthesis, Characterization, and Chirality Sensing of UnderivatizedAmino Acids in Water, J. Org. Chem., 2016, 81, 3430-3434
64. Fengxue Li, Min Zheng, DingguoXu*, Functional Role of R462 in the degradation of hyaluronan catalyzed by hyaluronatelyase from Streptococcus pneumoniae, J. Mol. Model., 2015,21, 196.
63. Kangcai Wang, Na Yang, DingguoXu*, Daibing Luo and Zhien Lin*, New open-framework beryllium phosphates withhcb, sql, and bnn topologies, Inorg. Chem. Comm., 2015, 58, 95-98
62. Yuyu Fang, Xiangyang Yuan, LeiWu, Zhiyong Peng, Wen Feng, Ning Liu, Dingguo Xu, Shoujian Li, Arijit Sengupta,Prasanta K.Mohapatra, and Lihua Yuan, Chem. Comm. 2015, 51, 4263-4266.
61. Mingsong Shi, Chunchun Zhang*,Yani Xie and Dingguo Xu*, Stereoselective Recognition Mechanism of b-Cyclodextrioncomplex with Ketoprofen: Molecular Dynamics Study, Theo. Chem. Acc.,2014, 133, 1556.
60. Youzhou He, Min Xu, Rongzhao Gao,Xiaowei Li, Fengxue Li, Xuedan Wu, Dingguo Xu,* Huaqiang Zeng, and LihuaYuan*, Two-Component Supramolecular Gels Derived from Amphiphilic Shape-persistentCyclo[6]aramide for Specific Recognition of Native Arginine, Angew. Chem.Int. Ed.2014, 53, 11834-11839.
59. Kangcai Wang, Daibing Luo,Dingguo Xu*, Furong Guo, Lin Liu and Zhien Lin*,New open-framework cobalt sulfate-oxalates based on molecular and chain-like buildingblock, Dalton Transactions, 2014, 43, 13476-13479.
58. Kangcai Wang, Daibing Luo, DingguoXu*, Lin Liu, and Zhien Lin*, New Open-Framework Beryllium Phosphates with (3,4)-ConnectedNetworks, Eur. J. Inorg. Chem., 2014, 12, 2025-2028.
57. Tingzhi Liu, Daibing Luo, DingguoXu*, Kangcai Wang, and Zhien Lin*, Effect of ligand isomerism on the formationof magnesium-based coordination networks, Inorg. Chem. Comm., 2014, 48, 136-139.
56. Dingguo Xu,* Qiang Cuiand Hua Guo,* Quantum Mechanical/Molecular Mechanical Studies of Zinc Hydrolases,Int. Rev. Phys. Chem. 2014, 33(1), 1-41.
55. Ling Dang, Libo Liang, Cheng Qian,Meiqin Fu, Tongmei Ma,* Dingguo Xu,* Huanfeng Jiang, and Wei Zeng,* Cu(OAc)2-PromotedCascade Carboamination/Oxidative Cyclization of C-Acylimines with Alkenes, J.Org. Chem. 2014, 79 (2), 769-776.
54. Kangcai Wang, Yu Wang, DingguoXu*, Daibing Luo and Zhien Lin*, New Lanthanide Sulfate-Oxalate Hybrid SolidsContaining Different Inorganic Building Blocks, Inorg. Chem. Comm., 2013, 36, 146-149.
53. Jingli Liu, Min Zheng, ChunchunZhang* and Dingguo Xu*, “AmideResonance” in theCatalysis of 1, 2-a-L-Fucosidase from Bifidobacterium bifidum, J. Phys. Chem.B, 2013, 117 (35) 10080-10092.
52. Min Zheng, Dingguo Xu*,New Delhi Metallo-b-Lactamase I: Substrate Binding and Catalytic Mechanism, J.Phys. Chem. B, 2013, 117, 11596-11607
51. Min Zheng, Dingguo Xu*,Catalytic Mechansim of Hyaluronate Lyase from Spectrococcus pneumonia: Quantum Mechanical/MolecularMechanical and Density Functional Theory Studies, J. Phys. Chem. B,2013, 117 (35) 10161-10172
50. Chunchun Zhang, Shanshan Wu andDingguo Xu*, Catalytic Mechanism of Angiotensin Converting Enzyme and Effectsof the Choloride Ion, J. Phys. Chem. B, 2013, 117 (22), 6635–6645.
49. Tingzhi Liu, Daibing Luo, DingguoXu*, Hongmei Zeng, Zhien Lin*，Solventinduced structural variation in magnesium carboxylate frameworks, Inorg. Chem.Comm., 2013, 29, 110-113
48. Tingzhi Liu, Daibing Luo, DingguoXu,* Hongmei Zeng and Zhien Lin* ，Anopen-framework rutile-type magnesium isonicotinate and its structural analogue withan anatase topology, Dalton Transactions, 2013, 42, 368-371
47. Min Zheng, Hongling Zhang, andDingguo Xu*, Initial Events in the Degradation of Hyaluronan Catalyzed byHyaluronate Lyase from Spectrococcus pneumonia: QM/MM Simulation, J.Phys. Chem. B, 2012, 116, 11166-11172.
46. Jingli Liu, Chunchun Zhang, DingguoXu*, QM/MM study of catalytic mechanism of Xylanase Cex from Cellulomonasfimi, J. Mol. Graph. Model., 2012, 137, 67-76
45. Ruyin Cao, Yongdong Jin, and DingguoXu*, Recognition of Cello-Oligosaccharides by CBM17 from Clostridium cellulovorans:molecular dynamics simulation, J. Phys. Chem. B, 2012, 116, 6087-6096
44. Jianyi Ma, Dingguo Xu,Hua Guo, Vivian Tyan and Micheal E. Kellman, Isotope effect in normal-to-local transitionof acetylene bending modes, J. Chem. Phys. 2012, 136, 014304
43. Pei W. Thomas, Min Zheng, ShanshanWu, Hua Guo, Dali Liu, Dingguo Xu,* and Walter Fast*, Characterization ofPurified New Delhi Metallo-β-lactamase-1,Biochemistry, 2011, 50 (46), 10102–10113
42. Shanshan Wu, Chunchun Zhang,Ruyin Cao, Dingguo Xu* and Hua Guo, pH-Dependent Reactivity for Glycyl-l-tyrosinein Carboxypeptidase-A-Catalyzed Hydrolysis, J. Phys. Chem. B 2011,115 (34), 10360–10367
41. Xuemei Wang, Shanshan Wu, DingguoXu*, Daiqian Xie and Hua Guo, Inhibitor and Substrate Binding by Angiotensin-convertingEnzyme: Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies, J.Chem. Inf. Model. 2011, 51, 1074-1082.
40. Christopher R. Smith, GregoryK. Smith, Zhenxiao Yang, Dingguo Xu and Hua Guo*, Quantum mechanical/molecularmechanical study of anthrax lethal factor catatalysis, Theo. Chem. Acc.2011, 128, 83-90
39. Shanshan Wu, Dingguo Xu*and Hua Guo*, QM/MM studies of mono-zinc beta-lactamase CphA suggest that the crystalstructure of an enzyme-intermediate complex represents a minor pathway, J.Am. Chem. Soc. 2010, 132, 17986-17988
38. Shanshan Wu, Chunchun Zhang, DingguoXu* and Hua Guo*, Catalysis of Carboxypeptidase A: Promoted Water versus NucleophilicPathways, J. Phys. Chem. B, 2010, 114(28), 9259-9267
37 Jingli Liu, Xuemei Wang and DingguoXu*, QM/MM study on the catalytic mechanism of cellulose hydrolysis catalyzedby cellulase Cel5A from Acidothermus cellulolyticus, J. Phys. Chem.B, 2010,114(3),1462-1470.
36. Gregory K. Smith, Zhihong Ke,Alvan C. Hengge, Dingguo Xu, Daiqian Xie,and Hua Guo, Active-site dynamicsof SpvC virulence factor from Salmonella Typhimurium and density functional theorystudy of phosphothreonine lyase catalysis, J. Phys. Chem. B, 2009,113(46), 15327-15333
35. Dingguo Xu*, Hua Guo, Quantummechanical/molecular mechanical and density functional theory studies of a prototypicalzinc peptidase (carboxypeptidase A) suggest a general acid-general base mechanism,J. Am. Chem. Soc.2009, 131(28), 9780–9788
34. 徐定國*，鄢國森，L1b-Lactamase催化反應機理研究，高等學校化學學報，2008,29(12),2453-2456
33. Ling Li, Zhimin Li, Canhui Wang,Dingguo Xu, P. S. Mariano, Hua Guo, and D. Dunaway-Mariano, The electrostaticdriving force for covalent catalysis in L-arginine deiminase: A combined experimentaland theoretical study, Biochem., 2008, 47(16), 4721–4732
32. Linsen Pei, Jie Zhang, Wei Kong,Dingguo Xu, Hua Guo, Polarization spectroscopy of aluminum phthalocyaninehydroxide embedded in superfluid helium droplets, Chem. Phys. Lett.,2008, 462(4-6),173–177
31. Sulan Zhou, Daiqian Xie, DingguoXu, Hua Guo, Robert W. Field, Theoretical Emission Spectra of HNC(AA”) on a New Ab Initio PotentialEnergy Surface. Chem. Phys. Lett., 2008, 455(4-6),145–150
30. Dingguo Xu, Hua Guo, Abinitio QM/MM Studies of the Phosphoryl Transfer Reaction Catalyzed PEP Mutase Suggesta Dissociative Metaphosphate Transition State. J. Phys. Chem. B, 2008,112(13), 4102-4108.
29. Dingguo Xu, Hua Guo andQiang Cui, Deactivation of Penicillin by Dizinc b-Lactamase: Mechanistic Insightsfrom QM/MM and DFT Studies. J. Am. Chem. Soc., 2007, 129(35), 10814-10822
28. Dingguo Xu, Hua Guo andQiang Cui, Antibiotic Binding to Dizinc b-Lactamase L1 from Stenotrophomonas maltophilia:SCC-DFTB/CHARMM and DFT studies, J. Phys. Chem. A, 2007, 111(26),5630-5636.
27. Canhui Wang, Dingguo Xu,Lidong Zhang, Daiqian Xie and Hua Guo, Molecular Dynamics Functional Studies ofSubstrate Binding and Catalysis of Arginine Deiminase. J. Phys. Chem. B,2007, 111(12), 3267-3273.
26. Lidong Zhang, Daiqian Xie, DingguoXu andHua Guo, Supermolecule density functional calculations suggesta key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate.Chem. Comm., 2007, 16, 1638-1640.
25. Demian Riccardi, Patricia Schaefer,Yang Yang, Haibo Yu, Nilanjan Ghosh, Xavier Prat-Resina, Peter König, Guohui Li,Dingguo Xu, Hua Guo, Marcus Elstner, and Qiang Cui, (feature article) Developmentof Effective Quantum Mechanical/Molecular Mechanical (QM/MM) Methods for ComplexBiological Processes, J. Phys. Chem. B, 2006, 110(13), 6458-6469.
24. Dingguo Xu, Daiqian Xie,and Hua Guo, Catalytic Mechanism of Class B2 Metallo-b-Lactamase, J. Biol.Chem., 2006, 281(13), 8740-8747.
23. Lidong Zhang, Daiqian Xie, DingguoXu and Hua Guo, Reactivity of Metaphosphate and Thiometaphosphate in water:a DFT study, J. Phys. Chem.A, 2005, 109(49), 11295-11303.
22. Jingbo Wu, Dingguo Xu,Xuefeng Lu, Canhui Wang, Hua Guo and Debra Dunaway-Mariano, Contributions of Long-RangeElectrostatic Interactions to 4-Chlorobenzoyl-CoA Dehalogenase Catalysis: A CombinedTheoretical and Experimental Study, Biochem., 2006 45(1), 102-112.
21. Dingguo Xu, Yanzi Zhou,Daiqian Xie, and Hua Guo, QM/MM and density functional theory studies of monozincCphA-Lactamase from A. hydropila and its binding with biapenem, J.Med. Chem.,2005, 48(21), 6679-6689.
20. Dingguo Xu, Hua Guo,Electrostatic Influence of Active-site Waters on the Nucleophilic Aromatic SubstitutionCatalyzed by 4-Chlorobenoyl-CoA Dehalogenase: a QM/MM Simulation, FEBS Lett.,2005, 579(20), 4249-4253.
19. Jian Wang, Hao Li, Yujiang Mei,Bihshow Lou,Dingguo Xu, Daiqian Xie, Hua Guo and Wei Wang, Direct,Facile Aldehyde and Ketone a-Selenenylation Reactions Promoted by L-Prolinamideand Pyrrolidine Sulfonamide Organocatalysts, J. Org. Chem.,2005, 70(14), 5678-5687.
18 Dingguo Xu, Hua Guo, YunLiu and Darrin York, Theoretical Studies of Dissociative Phosphoryl Transfer inInterconversion of Phosphoenolpyruvate to Phosphonopyruvate: Solvent and Thio Effects,J. Phys. Chem.B, 2005, 109(28), 13827-13834.
17. Daiqian Xie, Yanzi Zhou,Dingguo Xu, and Hua Guo, Solvent Effect on Concertedness of TransitionState for Hydrolysis of p-Nitrophenyl Acetate, Org. Lett.,2005, 7(11), 2093-2095
16. Daiqian Xie, Dingguo Xu, LidongZhang and Hua Guo, Theoretical Study of General Base-catalyzed Hydrolysis of Aryl-estersand Implications for Enzymatic Reaction, J. Phys. Chem. B, 2005, 109(11),5259-5266.
15. Dingguo Xu, Yanshen Wei,Jingbo Wu, Debra Dunaway-Mariano, Hua Guo, Jiali Gao and Qiang Cui, QM/MM Studiesof Enzyme Catalyzed Dechlorination of 4-Chlorobenzoyl-CoA and Their Implicationsto Kinetic Model, J. Am. Chem. Soc., 2004, 126(42), 13649-13658.
14. Lihua Yuan, Wen Feng, KazuhiroYamato, Adam Sanford, Dingguo Xu,Hua Guo and Bing Gong, Highly Efficient,One Step Macrocyclizations Assisted by Backbone-Preorganization, J. Am. Chem.Soc., 2004, 126(36), 11120- 11121.
13. Dingguo Xu, Hua Guo, JialiGao, and Qiang Cui, A QM/MM study of Nucleophilic Aromatic Substitution ReactionCatalyzed by 4-Chlorobenzoyl-CoA Dehalogenase, Chem. Comm.,2004(7) 892-893.
12. Dingguo Xu, Hua Guo, ShengliZou and J. M. Bowman, A Scaled Ab Initio Potential Energy Surface for Acetyleneand Vinylidene, Chem. Phys. Lett., 2003, 377(5-6), 582-588.
11. Dingguo Xu, Daiqian Xie,Hua Guo, TheoreticalStudies of ResonanceEmission Spectra of HCN/DCN Using Single Lanczos Propagation Method,J. Theo.Comput. Chem., 2003, 2(4), 639-648.
10. Dingguo Xu, Rongqing Chen,Daiqian Xie, Hua Guo, Calculation of Resonance Emission Spectra Using a Single LanczosPropagation Method, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY225 2003, pt.2, p.U435-U435
9. Dingguo Xu, Ronqing Chen,Hua Guo, Probing Highly Excited Vibrational Eigenfunctions Using a Modified LanczosPropagation Method: Application to Acetylene (HCCH), J. Chem. Phys.,2003, 118(16), 7273-7282.
8. Dingguo Xu, Guohui Li, DaiqianXie, Hua Guo, Full Dimensional Quantum Calculations of Vibrational Energy Levelsof Acetylene (HCCH) up to 13000 cm, Chem. Phys. Lett.,2002,365(5-6), 480-486.
7. Dingguo Xu, Daiqian Xie,Hua Guo, Predissociation of HCN/DCN in Two Lowest-lying Singlet Excited States:Effect of Fermi Resonances on Spectra and Dynamics, J. Phys. Chem. A,2002, 106(43), 10174-10183.
6. Dingguo Xu, Daiqian Xie,Hua Guo, Theoretical Study of Predissociation Dynamics of HCN/DCN in Their FirstAbsorption Bands, J. Chem. Phys., 2002, 116(24), 10626- 10635.
5. Dingguo Xu, Daiqian Xie,Hua Guo, A New Ab Initio Potential Energy Surface of HCN(1A'') and thePredissociative Resonances of HCN and DCN, Chem. Phys. Lett., 2001,345(5-6), 517-524.
4. Daiqian Xie, Yuhui Lu, DingguoXu, Guosen Yan, Theoretical Studies on the Potential Energy Surface and RovibrationalStates for the Electronic Ground State of Carbonyl Sulfide, Chem. Phys.,2001, 270(3), 415-428.
3. Dingguo Xu, Yuhui Lu, DaiqianXie, Guosen Yan, Theoretical Studies on the Potential Energy Surface and RovibrationalStates for the Electronic Ground State of SO2 , Chem. J. Chin.Univ., 2000, 21(12), 1884-1887.
2. Ying Xue, Dingguo Xu, DaiqianXie, Guosen Yan, Density Functional Theory Studies on Tautomeric Stability and InfraredSpectra of 2-Chloroadenine, Spectrochimica Acta A, 2000, 56(10), 1929-1938.
1. Ying Xue, Dingguo Xu, DaiqianXie, Guosen Yan, Density Functional Theory Studies on Molecular Structure and IRSpectra of Guanine - A Scaled Quantum Mechanical Force Field Approach, Chem.J. Chin. Univ., 2000, 21(8), 1293-1298.
