Water complexes of cytochrome P450 : insights from energy decomposition analysis

by Thellamurege, Nandun, Hirao, Hajime
Published 2013

Applications of density functional theory to iron-containing molecules of bioinorganic interest

by Hirao, Hajime, Thellamurege, Nandun, Zhang, Xi
Published 2017

Guanine binding to gold nanoparticles through nonbonding interactions

by Zhang, Xi, Sun, Changqing, Hirao, Hajime
Published 2014

Co+–H interaction inspired alternate coordination geometries of biologically important cob(I)alamin : possible structural and mechanistic consequences for methyltransferases

by Kumar, Manoj, Hirao, Hajime, Kozlowski, Pawel M.
Published 2013

A concerted transfer hydrogenolysis : 1,3,2-diazaphospholene-catalyzed hydrogenation of N=N bond with ammonia-borane

by Chong, Che Chang, Hirao, Hajime, Kinjo, Rei
Published 2014

Pivotal role of water in terminating enzymatic function : a density functional theory study of the mechanism-based inactivation of cytochromes P450

by Hirao, Hajime, Cheong, Zhi Hao, Wang, Xiaoqing
Published 2013

Metal-free σ-bond metathesis in 1,3,2-diazaphospholene-catalyzed hydroboration of carbonyl compounds

by Chong, Che Chang, Hirao, Hajime, Kinjo, Rei
Published 2015

Copper-catalyzed meta-selective arylation of phenol derivatives: an easy access to m-aryl phenols

by Maraswami, Manikantha, Hirao, Hajime, Loh, Teck-Peng
Published 2022

Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding : density functional and ONIOM study and principal component analysis

by Treesuwan, Witcha, Hirao, Hajime, Morokuma, Keiji, Hannongbua, Supa
Published 2013

Hydroamination of alkenyl N-arylhydrazones mediated by t-BuOK for the synthesis of nitrogen heterocycles

by Peng, Xingao, Kaga, Atsushi, Hirao, Hajime, Chiba, Shunsuke
Published 2022

Importance of H-abstraction in the final step of nitrosoalkane formation in the mechanism-based inactivation of cytochrome P450 by amine-containing drugs

by Xu, Kai, Hirao, Hajime, Thellamurege, Nandun, Chuanprasit, Pratanphorn
Published 2014

Co 2+ /Co + redox tuning in methyltransferases induced by a conformational change at the axial ligand

by Kozlowski, Pawel M., Kumar, Manoj, Kumar, Neeraj, Hirao, Hajime
Published 2013

Achieving vinylic selectivity in Mizoroki-Heck reaction of cyclic olefins

by Wu, Xiaojin, Lu, Yunpeng, Hirao, Hajime, Zhou, Jianrong Steve
Published 2013

How Is a metabolic intermediate formed in the mechanism-based inactivation of cytochrome P450 by using 1,1-dimethylhydrazine : hydrogen abstraction or nitrogen oxidation?

by Hirao, Hajime, Chuanprasit, Pratanphorn, Cheong, Ying Yi, Wang, Xiaoqing
Published 2014

CH-π and CF-π interactions lead to structural changes of N-heterocyclic carbene palladium complexes

by Xu, Xiangya, Pooi, Benjamin, Hirao, Hajime, Hong, Soon Hyeok
Published 2014

Palladium-catalyzed asymmetric reductive heck reaction of aryl halides

by Hirao, Hajime, Zhou, Jianrong Steve, Yue, Guizhou, Lei, Kaining
Published 2015

Measuring the relative hydrogen-bonding strengths of alcohols in aprotic organic solvents

by Lee, Melvyn, Hirao, Hajime, Webster, Richard D., Tessensohn, Malcolm E.
Published 2015

Inorganic-base-mediated hydroamination of alkenyl oximes for the synthesis of cyclic nitrones

by Peng, Xingao, Tong, Benny Meng Kiat, Hirao, Hajime, Chiba, Shunsuke
Published 2014

Facile activation of homoatomic σ bonds in white phosphorus and diborane by a diboraallene

by Lu, Wei, Xu, Kai, Li, Yongxin, Hirao, Hajime, Kinjo, Rei
Published 2020

Zwitterionic inorganic benzene valence isomer with σ-bonding between two π-orbitals

by Su, Bochao, Ota, Kei, Xu, Kai, Hirao, Hajime, Kinjo, Rei
Published 2020