Publication

10. "Atomistic Simulation of Hf-Pyridyl Amido-Catalyzed Chaintransfer Alkene Polymerization Reaction and its Machine Learning for Extraction of Essential Descriptors: Effect of Microscopic Steric Hindrance on Monomer Insertion Process",
Shuhei Kanesato, Katsuhisa Yasoshima, Kentaro Matsumoto, Nana Misawa, Yuichi Suzuki, Nobuaki Koga, and Masataka Nagaoka,
J. Phys. Chem. B, 2024, 128, 25, 6178–6188. [Selected as Supplementary Cover] (https://doi.org/10.1021/acs.jpcb.4c01303)

9. "Atomistic Chemical Elucidation of the Higher-Rate Reaction Mechanism in Hf-Pyridyl Amido-Catalyzed Copolymerization of Ethene and 1-Octene: Application of Red Moon Simulation with Polymer Propagation Diagrams ",
Shuhei Kanesato, Katsuhisa Yasoshima, Nana Misawa, Kentaro Matsumoto, Yuichi Suzuki, Nobuaki Koga, and Masataka Nagaoka,
J. Physs. Chem. B, 2023, 127, 7735-7747. [Selected as Supplementary Cover] (https://doi.org/10.1021/acs.jpcb.3c03966)

8. "Pyridylamido)Hf(IV)-Catalyzed 1-Octene Polymerization Reaction Interwoven with the Structural Dynamics of the Ion-Pair-Active Species: Bridging from Microscopic Simulation to Chemical Kinetics with the Red Moon Method",
Nana Misawa, Kentaro Matsumoto, Yuichi Suzuki, Soumen Saha, Nobuaki Koga, and Masataka Nagaoka,
J. Phys. Chem. B, 2023, 127, 1209-1218. [Selected as Supplementary Cover] (https://doi.org/10.1021/acs.jpcb.2c07296)

7. "Atomistic Simulation of the Polymerization Reaction by a (Pyridylamido)hafnium(IV) Catalyst: Counteranion Influence on the Reaction Rate and the Living Character of the Catalytic System",
Nana Misawa, Yuichi Suzuki, Kentaro Matsumoto, Soumen Saha, Nobuaki Koga, and Masataka Nagaoka,
J. Phy. Chem. B, 2021, 125, 1453-1467. (https://doi.org/10.1021/acs.jpcb.0c10977)

6. "Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido) hafnium (IV) complex: Application of Red Moon simulation"
Kentaro Matsumoto, Masayoshi Takayanagi, Yuichi Suzuki, Nobuaki Koga, and Masataka Nagaoka,
J. Comp. Chem. 2019, 40, 421-429. (https://doi.org/10.1002/jcc.25707)

5. “Probing the Most Stable Isomer of Zirconium Bis (phenoxy-imine) Cation: A Computational Investigation”,
Soumen Saha, Masayoshi Takayanagi, Kentaro Matsumoto, Sandhya Karakkadparambil Sankaran, Yuichi Tanaka, Nobuaki Koga, and Masataka Nagaoka,
J. Phy. Chem. A, 2018, 122, 2198-2208. (https://doi.org/10.1021/acs.jpca.7b10999)

4. “Role of the Counter Anion in the Reaction Mechanism of Propylene Polymerization Catalyzed by (Pyridylamido)hafnium(IV) Complex”,
Kentaro Matsumoto, Masayoshi Takayanagi, Sandhya Karakkadparambil Sankaran, Nobuaki Koga, and Masataka Nagaoka,
Organometallics, 2018, 37, 343-349. (https://doi.org/10.1021/acs.organomet.7b00767)

3.“An Active Site Opening Mechanism in a (Pyridylamide)hafnium(IV) Ion Pair Catalyst: An Associative Mechanism”,
Kentaro Matsumoto, Sandhya Karakkadparambil Sankaran, Masayoshi Takayanagi, Nobuaki Koga, and Masataka Nagaoka,
Organometallics, 2016, 35, 4099-4105. (https://doi.org/10.1021/acs.organomet.6b00804)

2. “Formation of Reactant Complex Structure for Initiation Reaction of Lactone Ring-Opening Polymerization by Cooperation of Multiple Cyclodextrin”,
Masayoshi Takayanagi, Shoko Ito, Kentaro Matsumoto, Masataka Nagaoka,  
J. Phys. Chem. B, 2016, 120, 7174-7181. (https://dx.doi.org/10.1021/acs.jpcb.6b04372)

1. "Classical and Semiclassical Dynamics in Statistical Environments with a Mixed Dynamical and Statistical Representation",
Kazuo Takatsuka and Kentaro Matsumoto,
Phys. Chem. Chem. Phys. 2016, 35, 4099-4105.  (https://doi.org/10.1039/C5CP06161J)