研究生导师步宇翔：山东大学

　　近年来共发表IF>3.0的论文 50 余篇，以下为近期代表性论文。

　　Xiaohua Chen, Liang Zhang, Zhiping Wang, Yuxiang Bu*, et al
　　Relay Stations for Electron Hole Migration in Peptides: Possibility for Formation of
　　Three-Electron Bonds along Peptide Chains______ J Phys Chem B 2008, 112, web-released.
　　Laibin Zhang, Yuxiang Bu*
　　Photophysical Characters of Rationally Designed Hetero-Ring-Expanded Guanine Analogs and Effect of Cytosine Pairing______ J Phys Chem B 2008, 112, 10723-10731.
　　Huifang Li, Robert I. Cukier, and Yuxiang Bu*
　　Remarkable Metal Counterion Effect on the Internucleotide J-Couplings and Chemical Shifts of the N-H...N Hydrogen Bonds in the W-C Base Pairs______ J Phys Chem B 2008, 112, 9174-9181.
　　Zhaoxia Mou, Ping Li *, Yuxiang Bu*, et al
　　Investigations of Coupling Characters in Ionic Liquids Formed between the 1-Ethyl-3-methylimidazolium Cation and the Glycine Anion______ J Phys Chem B 2008, 112(16), 5088-5097
　　Liang Zhang, Shihai Yan, R. I. Cukier, and Yuxiang Bu*
　　Solvation of Excess Electrons in LiF Ionic Pair Matrix: Evidence for a Solvated Dielectron from Ab Initio Molecular Dynamics Simulations and Calculations______ J Phys Chem B 2008, 112(12), 3767-3772
　　Xiaohua Chen, Yuxiang Bu*
　　Cation-Modulated Electron-Transfer Channel: H-Atom Transfer vs Proton-Coupled Electron Transfer with a Variable Electron-Transfer Channel in Acylamide Units______J Am Chem Soc, 2007, 129 (31),9713-9720.
　　Feng Xiang, Robert I. Cukier, and Yuxiang Bu* 
　　Ca2+ Selectivity of the Sarcoplasmic Reticulum Ca2+-ATPase at the Enzyme-Water Interface and in the Ca2+ Entrance Channel______ ...

　　近年来共发表IF>3.0的论文 50 余篇，以下为近期代表性论文。

　　Xiaohua Chen, Liang Zhang, Zhiping Wang, Yuxiang Bu*, et al
　　Relay Stations for Electron Hole Migration in Peptides: Possibility for Formation of
　　Three-Electron Bonds along Peptide Chains______ J Phys Chem B 2008, 112, web-released.
　　Laibin Zhang, Yuxiang Bu*
　　Photophysical Characters of Rationally Designed Hetero-Ring-Expanded Guanine Analogs and Effect of Cytosine Pairing______ J Phys Chem B 2008, 112, 10723-10731.
　　Huifang Li, Robert I. Cukier, and Yuxiang Bu*
　　Remarkable Metal Counterion Effect on the Internucleotide J-Couplings and Chemical Shifts of the N-H...N Hydrogen Bonds in the W-C Base Pairs______ J Phys Chem B 2008, 112, 9174-9181.
　　Zhaoxia Mou, Ping Li *, Yuxiang Bu*, et al
　　Investigations of Coupling Characters in Ionic Liquids Formed between the 1-Ethyl-3-methylimidazolium Cation and the Glycine Anion______ J Phys Chem B 2008, 112(16), 5088-5097
　　Liang Zhang, Shihai Yan, R. I. Cukier, and Yuxiang Bu*
　　Solvation of Excess Electrons in LiF Ionic Pair Matrix: Evidence for a Solvated Dielectron from Ab Initio Molecular Dynamics Simulations and Calculations______ J Phys Chem B 2008, 112(12), 3767-3772
　　Xiaohua Chen, Yuxiang Bu*
　　Cation-Modulated Electron-Transfer Channel: H-Atom Transfer vs Proton-Coupled Electron Transfer with a Variable Electron-Transfer Channel in Acylamide Units______J Am Chem Soc, 2007, 129 (31),9713-9720.
　　Feng Xiang, Robert I. Cukier, and Yuxiang Bu*
　　Ca2+ Selectivity of the Sarcoplasmic Reticulum Ca2+-ATPase at the Enzyme-Water Interface and in the Ca2+ Entrance Channel______ J Phys Chem B, 2007, 111, 12282-12293.
　　Jinmei Zhang, Robert I. Cukier, and Yuxiang Bu*
　　Rational Design of Hetero-ring-Expanded Guanine Analogs with Enhanced Properties for Modified DNA Building Blocks______ J Phys Chem B, 2007, 111(28), 8335-8341.
　　Dianxiang Xing, Xiaohua Chen and Yuxiang Bu*
　　Pairing strength and proton characters of the N7,N9-dimethylated GC and AT base pairs: a density functional theory investigation______ New J. Chem., 2007, 31, 1514-1524.
　　Dianxiang Xing, Lixiang Sun, Robert I. Cukier, and Yuxiang Bu*
　　Theoretical Prediction of the p53 Gene Mutagenic Mechanism Induced by trans-4-Hydroxy-2-nonenal______ J Phys Chem B, 2007, 111(19), 5362.
　　Lixiang Sun, Robert I. Cukier, and Yuxiang Bu*
　　Factors Determining the Deriving Force of DNA Formation: Geometrical Differences of Base Pairs, Dehydration of Bases, and the Arginine Assisting______ J Phys Chem B, 2007, 111(7), 1802.
　　Huichun Liu, Liang Zhang, Ping Li, Robert I. Cukier, and Yuxiang Bu*
　　Exploration of the Ca2+ Interaction Modes of the Nifedipine Calcium Channel Antagonist______ ChemPhysChem 2007, 8, 304-314.
　　Shihai Yan, Liang Zhang, Robert I. Cukier, and Yuxiang Bu*
　　Exploration on Regulating Factors for Proton Transfer along Hydrogen-Bonded Water Chains______ ChemPhysChem 2007, 8, 944-954.
　　Huifang Li, Yuxiang Bu*, Shihai Yan, Ping Li, and Robert I. Cukier
　　Proton Character of the Peptide Unit in the Ca2+-Binding Sites of Calcium Pump______J. Phys. Chem. B 2006, 110, 11005-11013
　　Shihai Yan, Yuxiang Bu*, Robert I. Cukier
　　Electron bridging dihydrogen bond in the imidazole-contained anion derivatives______ J Chem Phys 2006,124, 124314.
　　Shihai Yan, Yuxiang Bu*
　　Coupling Properties of Imidazole Dimer Radical Cation Assisted by Embedded Water Molecule: Toward Understanding of Interaction Character of Hydrogen-Bonded Histidine Residue Side-chains______ J Chem Phys, 2005,122, 184324.
　　Shihai Yan, Yuxiang Bu*, Ping Li
　　Electronic Effect on Protonated Hydrogen-Bonded Imidazole Trimer and Corresponding Derivatives Cationized by Alkali Metals (Li+, Na+, and K+)______ J Chem Phys, 2005, 122, 054311.
　　Lixiang Sun, Yuxiang Bu*
　　Marked Variations of Dissociation Energy and H-Bond Character of the Guanine-Cytosine Base Pair Induced by One-Electron Oxidation and Li+ Cation Coupling______ J Phys Chem B, 2005, 109, 593-600.
　　Feng Xiang, Yuxiang Bu*, Hongqi Ai, Ping Li
　　The Coupling Character of Ca2+ with Glutamic Acid: Implication for the Conformational Behavior and Transformation of Ca2+-ATPase in Transmembrane Ca2+-channel______ J Phys Chem B, 2004, 108, 17628.
　　Ping Li, Yuxiang Bu*
　　Double Proton Transfer and One-electron Oxidation Behaviors in Double H-Bonded Glycinamide-Formamidine Complex and Comparison with Biological Base-Pair______ J Phys Chem B, 2004, 108, 16976.
　　Hongqi Ai, Yuxiang Bu*
　　Reservation energy bonds and structural stability of series of multihydrated (nH2O=1-10) glycine-H+M+ (M = Li, Na, or K) complexes______ J Phys Chem B, 2004, 108(4), 1241-1254.
　　Ping Li, Yuxiang Bu*
　　Investigations of Double Proton Transfer Behavior between Glycinamide and Formamide using Density Functional Theory______ J Phys Chem A,2004,108, 10288.
　　Ping Li, Yuxiang Bu*
　　Multiwater-Assisted Proton Transfer Study on Glycinamide in Solution using Density Functional Theory______ J Phys Chem B, 2004, 108, 18088.
　　Yuxiang Bu, R.I. Cukier
　　Effects of Donors and Acceptors on the Energetics and Mechanism of Proton, Hydrogen, and Hydride Release from Imidazole______ J Phys Chem B, 2004, 108, 10089.
　　Zhiqiang Li, Yuxiang Bu*, Hongqi Ai, Ping Li
　　Water-Assisting Proton Transfer Isomerization of the HNO/HON System in the Singlet State: On the Number of the Effective Water Molecules______ J Phys Chem B, 2004, 108, 11732.
　　Hongqi Ai, Yuxiang Bu*
　　Hydrates of the most stable gas-phase mono- and di-protonated glycine derivatives: Origin of no reservation energy bond in glycine-2H2+______ J Chem Phys, 2004,120(5), 2208-2214.
　　Hongqi Ai, Yuxiang Bu*, Ping Li, Lixiang Sun
　　Marked increments of stability and proton affinity of the protonated, zwitterionic glycine induced by the attachment of two excess electrons______ J Phys Chem A, 2004, 108(18), 4156-4162.
　　Hongqi Ai, Yuxiang Bu*, Ping Li, Zhiqiang Li
　　Fragmentation and deformation mechanism of glycine isomers in gas phase: Investigations of charge effect______ J Chem Phys, 2004, 120, 11600-11614.
　　Ping Li, Yuxiang Bu*, Hongqi Ai
　　Density functional studies on conformational behaviors of glycinamide in solution______ J Phys Chem B, 2004, 108(4), 1405-1413.
　　Ping Li, Yuxiang Bu*, Hongqi Ai
　　Theoretical determinations of ionization potential and electron affinity of glycinamide using density functional theory______ J Phys Chem A, 2004, 108(7), 1200-1207.
　　Shihai Yan, Yuxiang Bu*, Zhaohua Cao, Ping Li
　　Coupling Character between Imidazole and Imidazole Cation: Implication for the Coupling Modes of Biomolecular Residues______ J Phys Chem A, 2004, 108(34), 7038-7049.
　　Shihai Yan, Yuxiang Bu*
　　Alteration of Imidazole Dimer on Oxidation or Water Ligation______ J Phys Chem B, 2004, 108(36), 13874-13881.
　　Hongqi Ai, Yuxiang Bu*; Keli Han
　　Glycine-Zn+/Zn2+ and their hydrates: On the number of water molecules necessary to stabilize the switterionic glycine-Zn+/Zn2+ over the nonzwitterionic ones______ J Chem Phys, 2003,118 (24), 10973-10985.
　　Qiao Sun, Yuxiang Bu*, Mei Qin
　　Theoretical studies for the structural properties and electron transfer reactivity of C4H5N/C4H5N+ coupling system______ J Phys Chem A, 2003,107 (10), 1584-1596.
　　Hongqi Ai, Yuxiang Bu*, Zhida Chen
　　Theoretical investigation of glycine-2Ben+ (n=0,1,2) complexes in gas phase: Origin of negative dissociation energies______ J Chem Phys, 2003,118 (4), 1761-1772.