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浏览/检索结果: 共25条，第1-10条 帮助 限定条件 学科主题：物理化学     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 Hydrogen bonding tunes the early stage of hydrogen-atom abstracting reaction 期刊论文 physical chemistry chemical physics, 2014, 卷号: 16, 期号: 33, 页码: 17828-17834 作者:  Yang, Yang;  Liu, Lei;  Chen, Junsheng;  Han, Keli 收藏  |  浏览/下载：14/0  |  提交时间：2015/11/16 The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory 期刊论文 journal of computational chemistry, 2014, 卷号: 35, 期号: 2, 页码: 109-120 作者:  Zhou, Panwang;  Liu, Jianyong;  Han, Keli;  He, Guozhong 收藏  |  浏览/下载：23/0  |  提交时间：2015/11/16 spin-flip density functional theory  photoisomerization  PSB3  PSB11   Reaction pathways and free energy profiles for cholinesterase-catalyzed hydrolysis of 6-monoacetylmorphine 期刊论文 organic & biomolecular chemistry, 2014, 卷号: 12, 期号: 14, 页码: 2214-2227 作者:  Qiao, Yan;  Han, Keli;  Zhan, Chang-Guo 收藏  |  浏览/下载：15/0  |  提交时间：2015/11/16 Fundamental Reaction Pathway and Free Energy Profile for Butyrylcholinesterase-Catalyzed Hydrolysis of Heroin 期刊论文 biochemistry, 2013, 卷号: 52, 期号: 37, 页码: 6467-6479 作者:  Qiao, Yan;  Han, Keli;  Zhan, Chang-Guo 收藏  |  浏览/下载：18/0  |  提交时间：2014/09/11 A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: Test of force field models and application to proteins in the AlkB family 期刊论文 journal of computational chemistry, 2013, 卷号: 34, 期号: 19, 页码: 1620-1635 作者:  Pang, Xueqin;  Han, Keli;  Cui, Qiang 收藏  |  浏览/下载：15/0  |  提交时间：2014/09/11 DNA repair enzymes  molecular dynamics  non-heme iron  crystal packing  protein-DNA interaction   Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex 期刊论文 acs catalysis, 2013, 卷号: 3, 期号: 6, 页码: 1334-1341 作者:  Wang, Yong;  Janardanan, Deepa;  Usharani, Dandamudi;  Han, Keli;  Que, Lawrence, Jr. 收藏  |  浏览/下载：17/0  |  提交时间：2014/09/11 nonheme iron  C-H activation  density functional calculations  oxometal  O-O homolysis   Reversible Near-Infrared Fluorescent Probe Introducing Tellurium to Mimetic Glutathione Peroxidase for Monitoring the Redox Cycles between Peroxynitrite and Glutathione in Vivo 期刊论文 journal of the american chemical society, 2013, 卷号: 135, 期号: 20, 页码: 7674-7680 作者:  Yu, Fabiao;  Li, Peng;  Wang, Bingshuai;  Han, Keli 收藏  |  浏览/下载：28/0  |  提交时间：2014/09/11 A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent hartree fock frame 期刊论文 journal of mathematical chemistry, 2013, 卷号: 51, 期号: 5, 页码: 1293-1299 作者:  Li, Wenliang;  Han, Keli 收藏  |  浏览/下载：18/0  |  提交时间：2014/09/11 MCTDHF  Two electrons integrals  Finite basis representation  Discrete variable representation  Gaussian quadrature integrals  Nature potential approximation   A BODIPY fluorescence probe modulated by selenoxide spirocyclization reaction for peroxynitrite detection and imaging in living cells 期刊论文 dyes and pigments, 2013, 卷号: 96, 期号: 2, 页码: 383-390 作者:  Wang, Bingshuai;  Yu, Fabiao;  Li, Peng;  Sun, Xiaofei;  Han, Keli 收藏  |  浏览/下载：20/0  |  提交时间：2013/10/11 Fluorescent probes  BODIPY  Selenium  Peroxynitrite  Redox chemistry  Fluorescence imaging   A reversible fluorescent probe for detecting hypochloric acid in living cells and animals: utilizing a novel strategy for effectively modulating the fluorescence of selenide and selenoxide 期刊论文 chemical communications, 2013, 卷号: 49, 期号: 24, 页码: 2445-2447 作者:  Lou, Zhangrong;  Li, Peng;  Pan, Qiang;  Han, Keli 收藏  |  浏览/下载：21/0  |  提交时间：2014/09/11