个人简历
教育简历\r1979-1983 曲阜师范大学化学系本科生， 学士学位\r1985-1988 吉林大学理化所硕士研究生， 硕士学位\r1995-1998 山东大学化学院博士研究生， 博士学位。导师：邓从豪院士\r\r工作经历\r1983-1999 曲阜师大工作，先后晋升为讲师(1992)、副教授(1994)、教授(1995)\r1999年8月 作为引进人才调入山东大学。现为山东大学二级教授、关键岗教授、博士生导师\r1999-至今 曾先后在香港城市大学物理与材料科学系（1999）\r北京大学稀土材料化学及应用国家重点实验室（2000）\r大连化物所分子反应动力学国家重点实验室（2001）\r美国Michigan State University生物模型中心（2002.1－2004.9）\r美国University of North Texas（2008.6－2008.12）\r美国Albany State University（2008）\r及韩国成均馆大学、昌原大学作为访问教授进行学术交流及开展合作研究
研究领域
"""""生物化学、分子生物学、生物大分子结构性质及其功能性分子模拟\r主要是应用各种理论化学原理和方法特别是结合分子模拟研究各类生物体的生物化学问题，从分子水平上开发生命相关过程的机制\r此方面的研究主要包括\r（1）电荷传输机理与调控: 主要围绕生物体系中发生的电荷/质子/能量转移以及 荷电粒子传输的热动力学问题，开发其传输机制以及调控作用\r（2）生物信息传递：探讨基于电荷传输、能量传递与储存所引发的生物信息传递机制、信号传导途径\r（3）生物大分子模式识别，以及与堆积折叠有关的耦合作用研究\r（4）蛋白质－DNA相互作用以及对DNA复制、转录以及蛋白质合成过程中的调控作用研究\r（5）离子、药物分子输送机制\r（6）开发几类酶催化过程：主要包括光合反应过程（PSII）和呼吸过程（CcO）中的荷质传递紫膜质（bacteriorhodopsin）的质子泵原理生物活性离子泵及通道等\r\r功能材料化学－功能生物分子基分子材料设计\r基于生物分子的功能性，设计适用于功能纳米材料及纳米器件的分子基材料，开发其相关化学、物理及生物问题。另外，应用各种化学原理和方法研究与纳米粒子形貌、生长等有关热动力学问题，探讨各类形貌的纳米粒子的生长及其调控机制，开发结构特征与材料宏观功能性之间的内在联系。"
近期论文
Yiwei Feng, Fengying Zhang, Xinyu Song and Yuxiang Bu* Diradicalized biphenyl derivative carbon-based material molecules: exploring the tuning effects on magnetic couplings. Phys. Chem. Chem. Phys., 2017, 19, 5932-5943. DOI: 10.1039/c6cp08201g.\r\rChangzhe Zhang, Yuxiang Bu* Efficient Floating Diffuse Functions for Accurate Characterization of the Surface-Bound Excess Electronsin Water Cluster Anions. Phys. Chem. Chem.Phys., 2017, 19, 2816-2825. DOI: 10.1039/c6cp07628a.\r\rChangzhe Zhang, Yuxiang Bu* Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions. PhysChemChemPhys, 2016, 18, 23812-23821.\r\rRu Zhang, Yuxiang Bu* Bifurcate localization modes of excess electron in aqueous Ca2+ amide solution revealed by ab initio molecular dynamics simulation: towards hydrated electron versus hydrated amide anion. PhysChemChemPhys, 2016, 18, 18868-18879.\r\rFengying Zhang, Yiwei Feng, Xinyu Song* and Yuxiang Bu Computational insights into intriguing vibration-induced pulsing diradical character in perfluoropentacene and the perfluorination effect. PhysChemChemPhys, 2016, 18, 16179-16187.\r\rYiwei Feng, Fengying Zhang, Xinyu Song, and Yuxiang Bu* Molecular Vibrations Induced Potential Diradical Character inHexazapentacene. J. Phys.Chem. C. 2016, 120, 10215-10226.\r\rShoushan Wang, Peiwen Zhao, Changzhe Zhang, and Yuxiang Bu* Mechanisms Responsible for High Energy Radiation Induced Damage to Single-Stranded DNA Modified by Radiosensitizing 5‑Halogenated Deoxyuridines. J. Phys. Chem. B 2016, 120, 2649−2657.\r\rShoushan Wang, Peiwen Zhao, Changzhe Zhang, and Yuxiang Bu* The Equally Important Role of Adenine Derivatives to That of Pyrimidine Derivatives in Near-0 eV Electron-Induced DNA Lesions. ChemPhysChem 2016, 17, 1669-1677.\r\rNan Lu, Yuxiang Bu* andHuatian Wang Intensifiedeffects of multi-Cu modification on the electronic properties of the modifiedbase pairs containing hetero-ring-expanded pyrimidine Bases. Phys. Chem. Chem.Phys., 2016, 18, 2913-2923.\r\rPeiwen Zhao and Yuxiang Bu* DNA bases ring-expanded with acyclopentadiene free radical: a theoretical investigation of building blockswith diradical character. Org. Biomol. Chem., 2016,14, 542–555.\r\rWenming Sun, Liang Zhang, Jing Liu, Hong Wang, Yuxiang BuFirst-principles investigation of mechanical, thermodynamic and electronicproperties of FeSn5 and CoSn5 phases. Comput. Mat. Sci. 2016, 111, 175–180.\r\rMei Wang, Jing Zhao,Laibin Zhang, Xiyu Su, Hanlei Su, Yuxiang Bu* Intriguing radical–radicalinteractions among double-electron oxidized adenine–thymine base pairs. Chem.Phys. Lett., 2015, 619, 223–229.\r\rMei Wang, Jun Wang, Yuxiang Bu* Metastable Hydrogen-bonds Featuring Negative DissociationEnergies in Protein-bound DNA in Hole Migration. Chem. J. Chin. Univ., 2015, 11, 2271–2282. (invited paper，纪念唐敖庆先生诞辰100周年)\r\rChangzhe Zhang and Yuxiang Bu* Excess electron interaction withradiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamicsand time-dependent wave-packet study. Phys. Chem. Chem. Phys., 2015, 17, 19797−19805.\r\rShoushan Wang, Changzhe Zhang, Peiwen Zhao, and YuxiangBu* Efficient and Substantial DNA Lesions From Near 0 eVElectron-Induced Decay of the O4‑Hydrogenated Thymine Nucleotides: A DFT Study. J.Phys. Chem. B, 2015, 119, 13971−13979.\r\rJing Zhao, Mei Wang, Aiyun Fu, Hongfang Yang, and Yuxiang Bu* Hydrated ElectronTransfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio MolecularDynamics Simulations. ChemPhysChem, 2015, 16,2348–2356.\r\rHongfang Yang, Mengzhen Chen, Xinyu Song* and Yuxiang Bu Structuralfluctuation governed dynamic diradical character in pentacene. Phys. Chem. Chem.Phys., 2015, 17, 13904—13914.\r\rFengyingZhang, Xinyu Song,* and Yuxiang Bu Redox-Modulated MagneticTransformations between Ferro- and Antiferromagnetism in Organic Systems:Rational Design of Magnetic Organic Molecular Switches. J. Phys. Chem. C 2015, 119, 27930−27937.\r\rXiuxiu Wu, Liang Gao,Jinxiang Liu, Hongfang Yang, Shoushan Wang and Yuxiang Bu* Excess electron reactivity in amino acid aqueous solutionrevealed by ab initio molecular dynamics simulation:anion-centered localization and anion-relayed electron transfer dissociation. Phys. Chem. Chem.Phys., 2015, 17, 26854−26863.\r\rWenming Sun, Liang Zhang, Jing Liu, Hong Wang, Yan Zuo,Yuxiang Bu First-principle study of the electronic structures and opticalproperties of six typical hexaferrites. Comput. Mat. Sci., 2015, 105, 27–31.\r\rRu Zhang, Jinxiasng Liu,Hongfang Yang, Shoushan Wang, Meng Zhang, Yuxiang Bu*Computational Insights to Charge Relaying Properties of β-Turn Peptides inProtein Charge Transfers. ChemPhysChem, 2015, 16, 436-446.
