Masataka Nagaoka

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 28

Top Topics

Highly Efficient

Molecular Dynamics

Top Venues

The journal of physical chemistry. B

Journal of chemical theory and computation

The Journal of chemical physics

Journal of computational chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Shuhei Kanesato, Katsuhisa Yasoshima, Kentaro Matsumoto, Nana Misawa, Yuichi Suzuki, Nobuaki Koga, Masataka Nagaoka
Atomistic Simulation of Hf-Pyridyl Amido-Catalyzed Chain Transfer Alkene Polymerization Reaction and Its Machine Learning for Extraction of Essential Descriptors: Effect of Microscopic Steric Hindrance on the Monomer Insertion Process. The journal of physical chemistry. B (2024)
Haruka Yotsuya, Miho Tanaka, Yukichi Kitamura, Masataka Nagaoka
Histidine Protonation States Regulate the State Transition from R State Hemoglobin. The journal of physical chemistry. B (2024)
Haruka Yotsuya, Miho Tanaka, Yukichi Kitamura, Masataka Nagaoka
Histidine Protonation States Regulate the State Transition from R State Hemoglobin. The journal of physical chemistry. B 128 (12) (2024)
Shuhei Kanesato, Katsuhisa Yasoshima, Kentaro Matsumoto, Nana Misawa, Yuichi Suzuki, Nobuaki Koga, Masataka Nagaoka
Atomistic Simulation of Hf-Pyridyl Amido-Catalyzed Chain Transfer Alkene Polymerization Reaction and Its Machine Learning for Extraction of Essential Descriptors: Effect of Microscopic Steric Hindrance on the Monomer Insertion Process. The journal of physical chemistry. B 128 (25) (2024)
Haruka Yotsuya, Miho Tanaka, Yukichi Kitamura, Masataka Nagaoka
Histidine Protonation States Regulate the State Transition from R State Hemoglobin. The journal of physical chemistry. B 128 (12) (2024)
Amine Bouibes, Nisrine Sakaki, Masataka Nagaoka
Microscopic Analysis of the Mechanical Stability of an SEI Layer Structure Depending on the FEC Additive Concentration in Na-Ion Batteries: Maximum Appearance in Vickers Hardness at Lower FEC Concentrations. ACS omega 8 (19) (2023)
Nana Misawa, Kentaro Matsumoto, Yuichi Suzuki, Soumen Saha, Nobuaki Koga, Masataka Nagaoka
(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. The journal of physical chemistry. B (2023)
Nana Misawa, Kentaro Matsumoto, Yuichi Suzuki, Soumen Saha, Nobuaki Koga, Masataka Nagaoka
(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. The journal of physical chemistry. B 127 (5) (2023)
Shuhei Kanesato, Katsuhisa Yasoshima, Nana Misawa, Kentaro Matsumoto, Yuichi Suzuki, Nobuaki Koga, Masataka Nagaoka
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. The journal of physical chemistry. B (2023)
Zizhen Rao, Masayoshi Takayanagi, Masataka Nagaoka
Verification for Temperature Dependence of Tacticity in Polystyrene Radical Polymerization with the Combination of Reaction Pathway Analysis and Red Moon Methodology. The journal of physical chemistry. B 126 (28) (2022)
Amine Bouibes, Norio Takenaka, Kei Kubota, Shinichi Komaba, Masataka Nagaoka
Development of advanced electrolytes in Na-ion batteries: application of the Red Moon method for molecular structure design of the SEI layer. RSC advances 12 (2) (2022)
Yukichi Kitamura, Masataka Nagaoka
A Constant-pH Hybrid Monte Carlo Method with a Configuration-Selection Scheme Using the Zero Energy Difference Condition: Elucidation of Molecular Diffusivity Correlated with a pH-Dependent Solvation Shell. Journal of chemical theory and computation 17 (2) (2021)
Nana Misawa, Yuichi Suzuki, Kentaro Matsumoto, Soumen Saha, Nobuaki Koga, Masataka Nagaoka
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. The journal of physical chemistry. B 125 (5) (2021)
Norio Takenaka, Amine Bouibes, Yuki Yamada, Masataka Nagaoka, Atsuo Yamada
Frontiers in Theoretical Analysis of Solid Electrolyte Interphase Formation Mechanism. Advanced materials (Deerfield Beach, Fla.) 33 (37) (2021)
Ikuo Kurisaki, Yume Takahashi, Yukichi Kitamura, Masataka Nagaoka
Chloride Ions Stabilize Human Adult Hemoglobin in the T-State, Competing with Allosteric Interaction of Oxygen Molecules. The journal of physical chemistry. B 125 (46) (2021)
Takashi Kitao, Michael W A MacLean, Kazuki Nakata, Masayoshi Takayanagi, Masataka Nagaoka, Takashi Uemura
Scalable and Precise Synthesis of Armchair-Edge Graphene Nanoribbon in Metal-Organic Framework. Journal of the American Chemical Society 142 (12) (2020)
Amine Bouibes, Norio Takenaka, Soumen Saha, Masataka Nagaoka
Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire-Extinguishing Electrolyte: Formation of Pure Inorganic Layer in High Salt Concentration. The journal of physical chemistry letters 10 (19) (2019)
Carlos Bistafa, Yukichi Kitamura, Marilia T C Martins-Costa, Masataka Nagaoka, Manuel F Ruiz-Lopez
Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics Simulations. Journal of chemical theory and computation 15 (8) (2019)
Taichi Inagaki, Masataka Nagaoka
Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: An extended lagrangian-based constant potential molecular dynamics simulation study. Journal of computational chemistry 40 (24) (2019)
Kasumi Miyazaki, Norio Takenaka, Takuya Fujie, Eriko Watanabe, Yuki Yamada, Atsuo Yamada, Masataka Nagaoka
Impact of cis- versus trans-Configuration of Butylene Carbonate Electrolyte on Microscopic Solid Electrolyte Interphase Formation Processes in Lithium-Ion Batteries. ACS applied materials & interfaces 11 (17) (2019)
Norio Takenaka, Masataka Nagaoka
Microscopic Elucidation of Solid-electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules. Chemical record (New York, N.Y.) (2019)
Soumen Saha, Masayoshi Takayanagi, Kentaro Matsumoto, Sandhya Karakkadparambil Sankaran, Yuichi Tanaka, Nobuaki Koga, Masataka Nagaoka
Probing the Most Stable Isomer of Zirconium Bis(phenoxy-imine) Cation: A Computational Investigation. The journal of physical chemistry. A 122 (8) (2018)
Amine Bouibes, Norio Takenaka, Takuya Fujie, Kei Kubota, Shinichi Komaba, Masataka Nagaoka
Concentration Effect of Fluoroethylene Carbonate on the Formation of Solid Electrolyte Interphase Layer in Sodium-Ion Batteries. ACS applied materials & interfaces 10 (34) (2018)
Carlos Bistafa, Yukichi Kitamura, Marilia T C Martins-Costa, Masataka Nagaoka, Manuel F Ruiz-Lopez
Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials. Journal of chemical theory and computation 14 (6) (2018)
Carlos Bistafa, Yukichi Kitamura, Masataka Nagaoka, Sylvio Canuto
Microscopic Origin of Different Hydration Patterns of para-Nitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free-Energy Gradient Method. The journal of physical chemistry. B 122 (39) (2018)
Yuichi Suzuki, Masataka Nagaoka
A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system. The Journal of chemical physics 146 (20) (2018)
Takuya Fujie, Norio Takenaka, Yuichi Suzuki, Masataka Nagaoka
Red Moon methodology compatible with quantum mechanics/molecular mechanics framework: Application to solid electrolyte interphase film formation in lithium-ion battery system. The Journal of chemical physics 149 (4) (2018)
Kentaro Matsumoto, Masayoshi Takayanagi, Yuichi Suzuki, Nobuaki Koga, Masataka Nagaoka
Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation. Journal of computational chemistry 40 (2) (2018)