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Zhiyuan Geng,* Penji Yan, Yongcheng Wang, Xiaoqiang Yao, Yanxia Han, Junxi Liang Density Functional Theory Study of the Platinum-Catalyzed Cyclopropanation Reaction with Olefin Journal of Physical Chemistry A 2007, 111 ( 39) 9961-9968（IF = 3.047）
耿志远*；姚 琨；王永成；方 冉；张兴辉；贾宝丽 亚烷基锗烯与环氧乙烷及环硫乙烷抽提氧和硫反应的量子化学研究 中国科学 B辑：化学 2007，37（2）127-135 （GENG ZhiYuan†, YAO Kun, WANG YongCheng, FANG Ran, ZHANG XingHui & JIA BaoLi Quantum chemical study on the abstraction reaction of alkylidenegermylene with oxirane and thiirane Science in China Series B: Chemistry 2007，50 (3) 335-344)
Zhao-Hui Li, Cun-Yuan Zhao, Zhi-Yuan Geng, Yong-Cheng Wang and David Lee Philips; A Density Functional Theory Study of Aluminum Carbenoid (CH3)2AlCH2X ( X = Cl, Br, I) Promoted Cyclopropanation Reactions Compared to IMCH2I(M = Li, Sm, Zn) Carbenoids Organometallics 2006, 25 (15 ) 3735-3742 （IF = 3.632）
Ran Fang; Zhi-yuan Geng*; Yong-Cheng Wang; Cun-Yuan Zhao; Xing-hui Zhang Theoretical Study of the Insertion Reaction of CH3O-H by Singlet Alkylidenecarbenes Chemical Physics Letters 2005，414, 174 -179 ( IF = 2.462 )
Zhi-Yuan Geng ；Kun Yao；Yong-Cheng Wang ；Ran Fang； Reaction Pathways of Direct O and S atoms Abstraction from Oxirane and Thiirane by Silylidene: A theoretical Study J. Mol. Struc. (THEOCHEM) 2007，805，79-86 (IF = 1.016 )
Zhao-Hui Li , Zhi-Yuan Geng,* Cunyuan Zhao，Yong-Cheng Wang； The influence of the leaving group X (X = F, Cl, Br, I) on the carbenoid nature of the carbenoids X2AlCH2X ? A theoretical study J. Mol. Struc. (THEOCHEM) 2007，807，103-108 (IF = 1.016 )
Ran Fang; Xing-hui Zhang; Zhi-yuan Geng*; Yong-Cheng Wang; Cun-Yuan Zhao, Theoretical study of deoxygenation and desulfurization of oxirane and thiirane by singlet germylenes J. Mol. Struc. (THEOCHEM) 2006, 761, 53-62 (IF = 1.016)
耿志远*，贾宝丽，王永成等，R2C=GeH2和R2Ge=CH2结构与成键特征的理论研究 化学学报 2006，64（19）1974-1980
耿志远*，方冉，王永成，张兴辉等 亚烷基卡宾及取代亚烷基卡宾与环氧乙烷反应的量子化学研究 化学学报 2005，63（19）1820-1829
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