Hajime Hirao

Overview

Best Publications

• Reactivity of High-Valent Iron–Oxo Species in Enzymes and Synthetic Reagents: A Tale of Many States

  Sason Shaik;Hajime Hirao;Devesh Kumar;Devesh Kumar

  581
  Citations

• Enhanced selectivity in mixed matrix membranes for CO2 capture through efficient dispersion of amine-functionalized MOF nanoparticles

  Behnam Ghalei;Kento Sakurai;Yosuke Kinoshita;Kazuki Wakimoto

  577
  Citations

• Axial ligand tuning of a nonheme iron(IV)–oxo unit for hydrogen atom abstraction

  Chivukula V. Sastri;Jimin Lee;Kyungeun Oh;Yoon Jin Lee

  436
  Citations

• Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes

  Hajime Hirao;Devesh Kumar;Lawrence Que;Sason Shaik

  409
  Citations

• A two-state reactivity rationale for counterintuitive axial ligand effects on the C-H activation reactivity of nonheme FeIV=O oxidants.

  Hajime Hirao;Lawrence Que;Wonwoo Nam;Sason Shaik

  274
  Citations

• Ultrafast Luminescent Light-Up Guest Detection Based on the Lock of the Host Molecular Vibration.

  Chun-Yu Liu;Chun-Yu Liu;Xu-Ran Chen;Hui-Xian Chen;Zheng Niu

  262
  Citations

• The ONIOM method: its foundation and applications to metalloenzymes and photobiology

  Lung Wa Chung;Hajime Hirao;Xin Li;Keiji Morokuma;Keiji Morokuma

  228
  Citations

• To rebound or dissociate? This is the mechanistic question in C–H hydroxylation by heme and nonheme metal–oxo complexes

  Kyung Bin Cho;Hajime Hirao;Sason Shaik;Wonwoo Nam

  223
  Citations

• Theoretical investigation of C--H hydroxylation by (N4Py)Fe(IV)=O(2+): an oxidant more powerful than P450?

  Devesh Kumar;Hajime Hirao;Lawrence Que;Sason Shaik

  205
  Citations

• Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450.

  Hajime Hirao;Devesh Kumar;Walter Thiel;Sason Shaik

  195
  Citations

• Metal‐Free σ‐Bond Metathesis in 1,3,2‐Diazaphospholene‐Catalyzed Hydroboration of Carbonyl Compounds

  Che Chang Chong;Hajime Hirao;Rei Kinjo

  183
  Citations

• Selective photocatalytic C-C bond cleavage under ambient conditions with earth abundant vanadium complexes.

  Sarifuddin Gazi;Wilson Kwok Hung Ng;Rakesh Ganguly;Adhitya Mangala Putra Moeljadi

  176
  Citations

• A Concerted Transfer Hydrogenolysis: 1,3,2‐Diazaphospholene‐Catalyzed Hydrogenation of NN Bond with Ammonia–Borane

  Che Chang Chong;Hajime Hirao;Rei Kinjo

  174
  Citations

• A two-state reactivity model explains unusual kinetic isotope effect patterns in C-H bond cleavage by nonheme oxoiron(IV) complexes.

  Eric J. Klinker;Sason Shaik;Hajime Hirao;Lawrence Que

  163
  Citations

• Phorbiplatin, a Highly Potent Pt(IV) Antitumor Prodrug That Can Be Controllably Activated by Red Light

  Zhigang Wang;Zhigang Wang;Na Wang;Shun-Cheung Cheng;Kai Xu

  161
  Citations

• Palladium-catalyzed asymmetric reductive heck reaction of aryl halides.

  Guizhou Yue;Kaining Lei;Hajime Hirao;Jianrong Steve Zhou

  160
  Citations

• Which DFT Functional Performs Well in the Calculation of Methylcobalamin? Comparison of the B3LYP and BP86 Functionals and Evaluation of the Impact of Empirical Dispersion Correction

  Hajime Hirao

  154
  Citations

• Na, K-ATPase α3 is a death target of Alzheimer patient amyloid-β assembly

  Takayuki Ohnishi;Takayuki Ohnishi;Masako Yanazawa;Tomoya Sasahara;Tomoya Sasahara;Yasuki Kitamura

  152
  Citations

• Nickel-catalyzed asymmetric transfer hydrogenation of hydrazones and other ketimines.

  Haiyan Xu;Peng Yang;Pratanphorn Chuanprasit;Hajime Hirao

  152
  Citations

• A general palladium-catalyzed method for alkylation of heteroarenes using secondary and tertiary alkyl halides

  Xiaojin Wu;Jessica Wei Ting See;Kai Xu;Hajime Hirao

  148
  Citations

• Gold-Catalyzed Cycloisomerization of 1,6-Diyne Carbonates and Esters to 2,4a-Dihydro-1H-fluorenes

  Weidong Rao;Ming Joo Koh;Dan Li;Hajime Hirao

  140
  Citations