Water complexes of cytochrome P450 : insights from energy decomposition analysis de réir Thellamurege, Nandun, Hirao, Hajime

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Guanine binding to gold nanoparticles through nonbonding interactions de réir Zhang, Xi, Sun, Changqing, Hirao, Hajime

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Applications of density functional theory to iron-containing molecules of bioinorganic interest de réir Hirao, Hajime, Thellamurege, Nandun, Zhang, Xi

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A concerted transfer hydrogenolysis : 1,3,2-diazaphospholene-catalyzed hydrogenation of N=N bond with ammonia-borane de réir Chong, Che Chang, Hirao, Hajime, Kinjo, Rei

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Metal-free σ-bond metathesis in 1,3,2-diazaphospholene-catalyzed hydroboration of carbonyl compounds de réir Chong, Che Chang, Hirao, Hajime, Kinjo, Rei

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Co+–H interaction inspired alternate coordination geometries of biologically important cob(I)alamin : possible structural and mechanistic consequences for methyltransferases de réir Kumar, Manoj, Hirao, Hajime, Kozlowski, Pawel M.

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Copper-catalyzed meta-selective arylation of phenol derivatives: an easy access to m-aryl phenols de réir Maraswami, Manikantha, Hirao, Hajime, Loh, Teck-Peng

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Pivotal role of water in terminating enzymatic function : a density functional theory study of the mechanism-based inactivation of cytochromes P450 de réir Hirao, Hajime, Cheong, Zhi Hao, Wang, Xiaoqing

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Hydroamination of alkenyl N-arylhydrazones mediated by t-BuOK for the synthesis of nitrogen heterocycles de réir Peng, Xingao, Kaga, Atsushi, Hirao, Hajime, Chiba, Shunsuke

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Importance of H-abstraction in the final step of nitrosoalkane formation in the mechanism-based inactivation of cytochrome P450 by amine-containing drugs de réir Xu, Kai, Hirao, Hajime, Thellamurege, Nandun, Chuanprasit, Pratanphorn

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Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding : density functional and ONIOM study and principal component analysis de réir Treesuwan, Witcha, Hirao, Hajime, Morokuma, Keiji, Hannongbua, Supa

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Achieving vinylic selectivity in Mizoroki-Heck reaction of cyclic olefins de réir Wu, Xiaojin, Lu, Yunpeng, Hirao, Hajime, Zhou, Jianrong Steve

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How Is a metabolic intermediate formed in the mechanism-based inactivation of cytochrome P450 by using 1,1-dimethylhydrazine : hydrogen abstraction or nitrogen oxidation? de réir Hirao, Hajime, Chuanprasit, Pratanphorn, Cheong, Ying Yi, Wang, Xiaoqing

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CH-π and CF-π interactions lead to structural changes of N-heterocyclic carbene palladium complexes de réir Xu, Xiangya, Pooi, Benjamin, Hirao, Hajime, Hong, Soon Hyeok

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Palladium-catalyzed asymmetric reductive heck reaction of aryl halides de réir Hirao, Hajime, Zhou, Jianrong Steve, Yue, Guizhou, Lei, Kaining

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Co 2+ /Co + redox tuning in methyltransferases induced by a conformational change at the axial ligand de réir Kozlowski, Pawel M., Kumar, Manoj, Kumar, Neeraj, Hirao, Hajime

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Inorganic-base-mediated hydroamination of alkenyl oximes for the synthesis of cyclic nitrones de réir Peng, Xingao, Tong, Benny Meng Kiat, Hirao, Hajime, Chiba, Shunsuke

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Measuring the relative hydrogen-bonding strengths of alcohols in aprotic organic solvents de réir Lee, Melvyn, Hirao, Hajime, Webster, Richard D., Tessensohn, Malcolm E.

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Facile activation of homoatomic σ bonds in white phosphorus and diborane by a diboraallene de réir Lu, Wei, Xu, Kai, Li, Yongxin, Hirao, Hajime, Kinjo, Rei

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Zwitterionic inorganic benzene valence isomer with σ-bonding between two π-orbitals de réir Su, Bochao, Ota, Kei, Xu, Kai, Hirao, Hajime, Kinjo, Rei

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