Grant-in-Aid for Scientific Research on Innovative Areas FY2017-2021Hybrid Catalysis

Miho Hatanaka » Japanese

Affiliation Nara Institute for Science and Technology
Position Associate Professor
Contact Email
Speciality Theoretical chemistry, Computational chemistry
Keyword Global Reaction Route Mapping

Achievement

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Original papers

  • "Catalytic Regio- and Enantioselective Proton Migration from Skipped Enynes to Allenes"
    Wei, X.-F.; Wakaki, T.; Itoh, T.; Li, J.-L.; Yoshimura, T.; Miyazaki, A.; Oisaki, K.; Hatanaka, M.;* Shimizu, Y.;* Kanai, M.
    Chem, 3/14/2019, vol. 5, pp. 585-599
  • "Strong luminescent europium complexes induced by the unprecedented anti-chelate effect of acyl groups on a N6- hexadentate ligand"
    Ogata, S.; Komiya, H.; Goto, N.; Tanabe, R.; Sugimoto, K.; Kawaguchi, S.; Goto, K.; Hatanaka, M.; Ishii, A.; Hasegawa, M.
    Chem. Lett., 3/2019
  • "Robust triplatinum redox-chromophore for a post-synthetic color-tunable electrochromic system"
    Yoshida, M.; Shitama, H.; Sameera, W. M. C.; Kobayashi, A.; Kato, M.
    Chem. Eur. J., 3/2019
  • "A computational study on the mechanism and origin of the reigioselectivity and stereospecificity in Pd/SIPr-catalyzed ring-opening cross-coupling of 2-arylaziridines with aryl-boronic acids"
    Sharma, A. K.; Sameera, W. M. C.; Takeda, Y.; Minakata, S.
    ACS Catal. , 3/2019
  • "Exploring approximate geometries of minimum energy conical intersections by TDDFT calculations"
    Harabuchi, Y.; Hatanaka, M.; Maeda, S.*
    Chem. Phys. Lett. X, 1/11/2019, vol. 2, pp. 100007
  • "UV-polarizing linear polyyne molecules aligned in PVA"
    Sata, R.; Suzuki, H.; Ueno, N.; Morisawa, Y.; Hatanaka, M.; Wakabayashi, T.
    Chinese J. Chem. Phys., 1/2019
  • "Bi2Ne: Weakly bound cluster of diatomic bismuth with neon"
    Endo, A.; Hatanaka, M.; Ueno, N.; Morisawa, Y.; Wakabayashi, T.
    Low Temperature Physics , 1/2019
  • "Design of Efficient Chiral Bifunctional Phase-Transfer Catalysts Possessing an Amino Functionality for Asymmetric Aminations"
    Paria, S.; Kang, Q.-K.; Hatanaka, M.; *Maruoka, K.
    ACS Catal., 1/2019, 9, 78-82
  • "Double aromaticity arising from σ- and π-rings"
    Furukawa, S.; Fujita, M.; Kanatomi, Y.; Minoura, M.; Hatanaka, M.; Morokuma, K.; Ishimura, K.; Saito, M.
    Commun. Chem., 11/27/2018, vol. 1, pp. 60
  • "Design of Efficient Chiral Bifunctional Phase-Transfer Catalysts Possessing an Amino Functionality for Asymmetric Aminations"
    Paria, S.; Kang, Q.-K.; Hatanaka, M.; Maruoka, K.*
    ACS Catal., 11/27/2018, vol. 9, pp. 78-82
  • "Theoretical study of lanthanide-based in vivo luminescent probes for detecting hydrogen peroxide"
    Hatanaka, M.; Wakabayashi, T.
    J. Comput. Chem. , 11/10/2018, vol. 40, pp. 500-506
  • "Anionic platinum(II) complexes bearing N-heterocyclic carbenes in a discrete space: Intense luminescence and colour variation based on regioselective π-extension"
    Ogawa, T.; Sameera, W. M. C.; Yoshida, M.; Kobayashi, A.; Kato, M.
    Inorg. Chem., 10/2018, vol. 57, pp. 14086-14096
  • "Cubane-Type [Mo3S4M] Clusters with First-Row Group 4-10 Transition-Metal Halides Supported by C5Me5 Ligands on Molybdenum"
    Ohki, Y.; Uchida, K.; Hara, R.; Kachi, M.; Fujisawa, M.; Tada, M.; Sakai, Y.; Sameera, W. M. C.
    Chem. Eur. J., 9/2018, vol. 24, pp. 17138-17147
  • "Expanding the range of force fields available for ONIOM calculations: the SICTWO interface"
    Sameera, W. M. C.; Maseras, F.
    J. Chem. Info. Model., 8/2018, vol. 58, pp. 1828-1835
  • "Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles"
    Olmos, A.; Gava, R.; Noverges, B.; Bellezza, D.; Besora, M.; Sameera, W. M. C.; Etienne, M.; Maseras, F.; Asensio, G.; Caballero, A.; P?rez, P. J.
    Angew. Chem. Int. Ed., 7/2018, vol. 57, pp. 1-6
  • "Solvent-free thermal synthesis of luminescent dinuclear Cu(I) complexes with triarylphosphines"
    Liang, P.; Kobayashi, A.; Sameera, W. M. C.; Yoshida, M.; Kato, M.
    Inorg. Chem. , 5/2018, vol. 57, pp. 5929-5938
  • "Promotional effect of CH3I on hydroxycarbonylation of cycloalkene using homogeneous rhodium catalysts with PPh3 ligand"
    Oku, T.; Okada, M.; Puripat, M.; Hatanaka, M.; Morokuma, K.; *Choi, J.-C.
    Journal of CO2 Utilization, 3/2018, 25, 1-5
  • "Alkyl chain elongation and acyl group effects in a series of Eu/Tb complexes with hexadentate π-electronic skeletons and their enhanced luminescence in solutions"
    Ogata, S.; Goto, N.; Sakurai, S.; Ishii, A.; Hatanaka, M.; Yoshihara, K.; Tanabe, R.; Kayano, K.; Magaribuchi, R.; Goto, K.; Hasegawa, M.
    Dalton Trans. , 3/14/2018, vol. 47, pp. 7135-7143
  • "Luminescent ionic liquids based on cyclometalated platinum(II) complexes exhibiting thermochromic behaviour in different colour regions"
    Ogawa, T.; Sameera, W. M. C.; Yoshida, M.; Kobayashi, A.; Kato, M.
    Dalton Trans. , 3/2018, vol. 47, pp. 5589-5594
  • "A luminescent manganese photoCORM for CO delivery to cellular targets under the control of visible light"
    Jimenez, J.; Chakraborty, I.; Dominguez, A.; Martinez-Gonzalez, J.; Sameera, W. M. C.; Mascharak, P. K.
    Inorg. Chem., 2/2018, vol. 57, pp. 1766-1773
  • "Antimicrobial silver (I) complexes derived from aryl- benzothiazoles as turn-on sensors: syntheses, properties and density functional studies"
    Stenger-Smith, J.; Chakraborty, I.; Sameera, W. M. C.; Mascharak, P. K.
    Inorg. Chim. Acta., 1/2018, vol. 471, pp. 326-335
  • "Copper-Catalyzed Enantioselective Boron Conjugate Addition: DFT and AFIR Study on Different Selectivities of Cu(I) and Cu(II) Catalysts"
    Isegawa, M.; Sameera, W. M. C.; Sharma, A. K.; Kitanosono, T.; Kato, M.; Kobayashi, S.; Morokuma, K.
    ACS Catal., 11/2017, vol. 7, pp. 5370-5380
  • "Computational study on the luminescence quantum yields of terbium complexes with 2,2’-bipyridine derivative ligands"
    *Hatanaka, M.; Osawa, A.; Wakabayashi, T.; Morokuma, K.; Hasegawa, M.
    Phys. Chem. Chem. Phys., 11/2017, 20, 3328-3333
  • "DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions"
    Sharma, A.; Sameera, W. M. C.; Jin, M.; Masayoshi, J.; Adak, L.; Chiemi, C.; Iwamoto, T.; Kato, M.; Nakamura, M.; Morokuma, K.
    J. Am. Chem. Soc., 10/2017, vol. 139, pp. 16117-16125
  • "ONIOM(QM:AMOEBA09) Study on Binding Energies and Binding Preference of OH, HCO, and CH3 Radicals on Hexagonal Water Ice (Ih)"
    Sameera, W. M. C.; Senevirathne, B.; Andersson, S.; Maseras, F.; Nyman, G.
    J. Phys. Chem. C, 7/2017, vol. 121, pp. 15223-15232

Books

  • 「Predicting reaction pathways from reactants」
    Ramozzi,R.; Sameera, W. M. C.; Morokuma, K.
    「Applied Theoretical Organic Chemistry」,Tantillo, D. J., World scientific publishing, 4/2018

Conference

  • PRESTO International Symposium on Materials Informatics
    "Database and machine-learning enabled new insights into the lanthanide luminescent materials", 口頭発表
    Hatanaka, M.
    2/9/2019-2/11/2019, Tokyo, Japan
  • International Symposium on Circularly Polarized Luminescence and Related Phenomena
    "Theoretical prediction of luminescent intensities of lanthanide complexes", 招待講演
    Hatanaka, M.
    1/22/2019-1/22/2019, Tokyo, Japan
  • Catalysis and Fine Chemicals 2018
    "Theoretical Investigation of Catalytic Hydrocarboxylation of Olefins with CO2", ポスター発表
    Puripat, M.; Okada, M.; Oku, T.; Choi, J.-C.; Hatanaka, M.
    12/10/2018-12/14/2018, Bangkok, Thailand
  • Workshop on Interstellar Matter 2018
    "Methoxy radical on interstellar ices: a quantum mechanics/molecular mechanics study", ポスター発表
    Sameera, W. M. C.; Al-Ibadi, M. A.; Senevirathne, B.; Andersson, S.; Nyman, G.; Watanabe, N.
    11/14/2018-11/16/2018, Sapporo, Japan
  • Workshop on Interstellar Matter 2018
    "Radical species on interstellar ices: some clues from a quantum mechanics/molecular mechanics study", 招待講演
    Sameera, W. M. C.; Senevirathne, B.; Rathnayake, M.; Al-Ibadi, M.A.; Miyazaki, A.; Andersson, S.; Nyman, G.; Watanabe, N.
    11/14/2018-11/16/2018, Sapporo, Japan
  • FUKUI 2018 Satellite Symposium
    "Application of Automated Reaction Path Search: Beyond the Mechanistic Study", 招待講演
    Hatanaka, M.
    10/13/2018-10/13/2018, Kyoto, Japan
  • The 43rd International Conference on Coordination Chemistry (ICCC 2018)
    "Thermochromic luminescent ionic liquids based on cyclometalated platinum(II) complexes", ポスター発表
    Ogawa, T.; Sameera, W. M. C.; Yoshida, M.; Kobayashi, A.; Kato, M.
    7/30/2018-8/4/2018, Sendai, Japan
  • The 43rd International Conference on Coordination Chemistry (ICCC 2018)
    "Computataional studies of Fe-catalyzed C-C bond formation reactions", 口頭発表
    Sameera, W. M. C.
    7/30/2018-8/4/2018, Sendai, Japan
  • the 43rd International Conference on Coordination Chemistry (ICCC2018)
    "Computational study on the lanthanide luminescent materials", 招待講演
    Hatanaka, M.
    7/30/2018-8/4/2018, Sendai, Japan
  • The Computational Catalysis for Sustainable Chemistry
    "Application of Automated Reaction Path Search Method to a Systematic Search of Transition States: A Case Study on Asymmetric Catalytic Reaction", 招待講演
    Hatanaka, M.
    6/13/2018-6/15/2018, Tarragona, Spain
  • 34th Symposium on Chemical Kinetics and Dynamics
    "Theoretical investigation of catalytic hydrocarboxylation of olefins with CO2", ポスター発表
    Puripat, M.; Hatanaka, M.; Okada, M.; Oku, T.; Choi, J.-C.
    6/6/2018-6/8/2018, Nara, Japan
  • 34th Symposium on Chemical Kinetics and Dynamics
    "Computational study on the stereoselective ring-opening alkylation catalyzed by chiral triazolium salt", ポスター発表
    Kamada, A.; Hatanaka, M.
    6/6/2018-6/8/2018, Nara, Japan
  • 34th Symposium on Chemical Kinetics and Dynamics
    "Theoretical study on enantioselective michael addition catalyzed by chiral rare earth metal/N,N’-Dioxide Complexes", ポスター発表
    Miyazaki, A.; Hatanaka, M.
    6/6/2018-6/8/2018, Nara, Japan
  • 34th Symposium on Chemical Kinetics and Dynamics
    "Theoretical study on the emission intensities from lanthanide materials", 口頭発表
    Hatanaka, M.
    6/6/2018-6/8/2018, Nara, Japan
  • 7th Japan-Czech-Slovakia (JCS) International Symposium on Theoretical Chemistry
    "Theoretical Study on Palladium-Catalyzed Intramolecular Cyclization", ポスター発表
    Yoshimura, T.; Ogiwara, Y.; Sakai, N.; Hatanaka, M.
    5/21/2018-5/24/2018, Prague, Czech Republic
  • the 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC)
    "Theoretical Study on the Origin of the Enantioselectivity of Flexible Catalytic Systems", ポスター発表
    Hatanaka, M.
    8/27/2017-9/1/2017, Munich, Germany
  • 255th ACS National Meeting
    "A hybrid QM/MM approach to calculate binding energies of radical species on crystalline water ice", 招待講演
    Sameera, W. M. C.
    3/18/2018-3/22/2018, New Orlians, USA
  • The 21th East Asian Workshop on Chemical Dynamics
    "Lanthanide Chemistry: Catalytic Reaction and Luminescence", 招待講演
    Hatanaka, M.
    12/18/2017-12/21/2017, Kyoto, Japan
  • Asia pacific conference in theoretical and computational chemistry (APCTCC8)
    "On the mechanism and selectivity of transition metal-catalyzed N-N and C-C bond formation reactions", 招待講演
    Sameera, W. M. C.
    12/15/2017-12/17/2017, Mumbai, India
  • International conference on theoretical and high performance computational chemistry 2017
    "On the selectivity of transition metal catalysis: DFT and MC-AFIR studies", 口頭発表
    Sameera, W. M. C.
    10/26/2017-10/29/2017, Zhejiang, China
  • BIT's 8th Annual Global Congress of Catalysis 2017 (GCC-2017)
    "Computational catalysis using quantum mechanics/molecular mechanics (QM/MM) and artificial forceinduced reaction (AFIR) methods", 招待講演
    Sameera, W. M. C.
    10/20/2017-10/22/2017, Shanghai, China
  • 9th Asian Consortium on Computational Materials Science
    "Computational study on the thermosensitivity of the emission intensities from lanthanide materials", 招待講演
    Hatanaka, M.
    8/8/2017-8/11/2017, Kuala Lumpur, Malaysia

Domestic Conference

  • 原子衝突学会第43回年会
    "OH radical on water ice: a combined experimental and quantum chemical study", ポスター発表
    W. M. C. Sameera, A. Miyazaki, N. Watanabe
    10/12/2018-10/14/2018, 京都
  • 日本地球化学会第68回年会
    "Radical species on interstellar ices: a computational study", 口頭発表
    W. M. C. Sameera, N. Watanabe
    9/11/2018-9/13/2018, 沖縄

Conference Management

  • 国際会議, Organizing Committee, 34th Symposium on Chemical Kinetics and Dynamics, Nara, Japan, 6/6/2018 - 6/8/2018

Career