雷依波 - 西北大学 - 化学与材料科学学院

研究领域

1，高效率Xi'an-CI程序包研发与维护； 2，激光诱导光化学反应动力学研究； 3，准经典轨迹（QCT）化学反应动力学研究

近期论文

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Yubin Wang, Huixian Han, Yibo Lei,* Bingbing Suo, Haiyan Zhu, Qi Song, and Zhenyi Wen*, “New schemes for internally contracted multi-reference configuration interaction”, J. Chem. Phys., 141(2014), 164114. Yibo Lei, Le Yu, Bo Zhou, Chaoyuan Zhu,* Zhenyi Wen, and Sheng Hsien Lin, “Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation”, J. Phys. Chem. A, 118(2014), 9021−9031. Yibo Lei,* Shaomei Wu, Chaoyuan Zhu,* Zhenyi Wen, and Sheng-Hsien Lin, “Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene”, Int. J. Photoene., 2014(2014), DOI: 10.1155/2014/132149. Gaohong Zhai,* Shuai Shao, Shaomei Wu, Yibo Lei,* and Yusheng Dou, “Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study”, Int. J. Photoene., 2014(2014), DOI: 10.1155/2014/541791. Gaohong Zhai,* Pei Yang, Shaomei Wu, Yibo Lei*, Yusheng Dou, “A semiclassical molecular dynamics of the photochromic ring-opening reaction of spiropyran”, Chin. Chem. lett., 25(2014), 727–731. Le Yu, Chao Xu, Yibo Lei, Chaoyuan Zhu* and Zhenyi Wen, "Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans-cis photoisomerization in azobenzene", Phys.Chem.Chem.Phys., 16(2014), 25883-25895. Biao Wu,* Fengjuan Cui, Yibo Lei, Shaoguang Li, Nader de Sousa Amadeu, Christoph Janiak, Yue-Jian Lin, Lin-Hong Weng, Yao-Yu Wang, and Xiao-Juan Yang, “Tetrahedral Anion Cage: Self-Assembly of a (PO4)4L4 Complex from a Tris(bisurea) Ligand”, Angew. Chem. Int. Ed., 52(2013) 5096-5100. Ranran Du, Bingbing Suo,* Huixian Han, Yibo Lei, and Gaohong Zhai, “Theoretical study of electronic structure of rhodium mononitride and interpretation of experimental spectra”, Int. J. Quan. Chem., 113(2013), 2464–2470. Yanxia Zhao, Yibo Lei, Qingsong Dong, Biao Wu, and Xiao-Juan Yang*, “Reactivity of Dialumane and “Dialumene” Compounds toward Alkenes”, Chem. Eur. J., 19(2013), 12059–12066. Yanxia Zhao, Yanyan Liu, Yibo Lei, Biao Wu and Xiao-Juan Yang*, “Activation of alkynes by an a-diimine-stabilized Al–Al-bonded compound: insertion into the Al–Al bond or cycloaddition to AlN2C2 rings”, Chem. Commun., 49(2013), 4546-4548. Yibo Lei,Yubin Wang,Huixian Han,Qi Song,Bingbing Suo,Zhenyi Wen, "New implementation of the configuration-based multi-reference second order perturbation theory", J. Chem. Phys., 137(2012)144102(1-10). Yibo Lei, Chaoyuan Zhu, Zhenyi Wen, Sheng-Hsien Lin, "New Implementation of Semi-classical Dynamic Simulation on the Photoisomerization of cis- and trans-Isomers of Free Stilbene", Acta Chim. Sinica, 70(2012)1869-1876. Bingbing Suo,Aimin Dong,Huixian Han,Yibo Lei,Yangqiang Wang, "Theoretical study of the electronic structure of iridium monoxide", Chem. Phys. Lett., 548(2012)12-16. Huixian Han,Bingbing Suo,Daiqian Xie,Yibo Lei,Yubin Wang,Zhenyi Wen, "Electronic structure calculations of low-lying electronic states of O3", Phys. Chem. Chem. Phys., 13(2011)2723–2731. Yibo Lei,Bingbing Suo,Yusheng Dou,Yubin Wang,and Zhenyi Wen,"New Implementations of MRCI in Semiempirical Frameworks", J. Comput. Chem., 31(2010)1752-1758. Bingbing Suo,Huixian Han,Yibo Lei,Gaohong Zhai,Yubin Wang and Zhenyi Wen,"Potential energy curves and interpretation of electronic spectrum of the Rhodium monoxide", J. Chem. Phys., 130(2009)094304(1-5). Yibo Lei,Shuai Yuan,Yusheng Dou,Yubin Wang,and Zhenyi Wen,"Detailed Dynamics of the Nonradiative Deactivation of Adenine:A Semiclassical Dynamics Study", J. Phys. Chem. A,112(2008)8497–8504. Yibo Lei,Bingbing Suo,Anyang Li,Yusheng Dou,Yubin Wang and Zhenyi Wen,"Involvement of Excited Triplet State in the Photodissociation of Cyclobutane", Int. J. Quan. Chem., 108(2008)788–796. Junfeng Shao,Yibo Lei,Zhenyi Wen,Yusheng Dou and Zhisong Wang,"Nonadiabatic simulation study of photoisomerization of azobenzene:Detailed mechanism and load-resisting capacity", J. Chem. Phys., 129(2008)164111(1-9). Yusheng Dou,Yibo Lei,Anyang Li,Zhenyi Wen,Ben R.Torralva,Glenn V.Lo and Roland E.Allen, "Detailed Dynamics of the Photodissociation of Cyclobutane", J. Phys. Chem. A, 111(2007)1133-1137. Yusheng Dou,Yibo Lei,Zhenyi Wen,Yubin Wang,Glenn V.Lo and Roland E.Allen,"Effect of C–C–C bond bending vibration on the photodissociation of cyclobutane", Appl. Surf. Sci., 253(2007)6400-6403. Guangjiu Zhao,Keli Han,Yibo Lei and YuSheng Dou,"Ultrafast excited-state dynamics of tetraphenylethylene studied by semiclassical simulation", J. Chem. Phys., 127(2007)094307(1-6). Yibo Lei,Gaohong Zhai,Zongxun Tang,Yubin Wang,Zhenyi Wen and Qizhen Shi,"Theoretical Study on the Reaction of 9-Chloro-9 borafluorene and NaBH4", Acta Chim. Sinica, 64(2006)1528-1536.