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Journal of Chemical Theory and Computation
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January 21, 2021
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
Yukichi Kitamura, Masataka Nagaoka
The Journal of Physical Chemistry. B
|
March 4, 2026
Atomistic Simulation of Ion Pair Aggregates of a (Pyridylamido)Hf(IV) Catalyst: Energetic Destabilization and Structural Diversity Induced by Monomer, Chain Transfer Agent, and Growing Polymer Chain
Kentaro Matsumoto, Masataka Nagaoka
The Journal of Physical Chemistry. B
|
October 27, 2016
Na<sup>+</sup> Binding Is Ineffective in Forming a Primary Substrate Pocket of Thrombin
Ikuo Kurisaki, Masataka Nagaoka
Chemical Record (New York, N.Y.)
|
March 22, 2019
Microscopic Elucidation of Solid-Electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules
Norio Takenaka, Masataka Nagaoka
The Journal of Chemical Physics
|
June 3, 2017
A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system
Yuichi Suzuki, Masataka Nagaoka
Journal of Computational Chemistry
|
June 4, 2019
Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: An extended lagrangian-based constant potential molecular dynamics simulation study
Taichi Inagaki, Masataka Nagaoka
Scientific Reports
|
December 15, 2020
Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
Amine Bouibes, Soumen Saha, Masataka Nagaoka
The Journal of Physical Chemistry. B
|
August 7, 2007
Microscopic understanding of preferential exclusion of compatible solute ectoine: direct interaction and hydration alteration
Isseki Yu, Yoichi Jindo, Masataka Nagaoka
Scientific Reports
|
April 9, 2014
Non-site-specific allosteric effect of oxygen on human hemoglobin under high oxygen partial pressure
Masayoshi Takayanagi, Ikuo Kurisaki, Masataka Nagaoka
Physical Chemistry Chemical Physics : PCCP
|
November 20, 2018
The crucial role of electron transfer from interfacial molecules in the negative potential shift of Au electrode immersed in ionic liquids
Taichi Inagaki, Norio Takenaka, Masataka Nagaoka
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of 7
Search research articles
Search
Showing results (1-10 of 62) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
January 21, 2021
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
Yukichi Kitamura, Masataka Nagaoka
The Journal of Physical Chemistry. B
|
March 4, 2026
Atomistic Simulation of Ion Pair Aggregates of a (Pyridylamido)Hf(IV) Catalyst: Energetic Destabilization and Structural Diversity Induced by Monomer, Chain Transfer Agent, and Growing Polymer Chain
Kentaro Matsumoto, Masataka Nagaoka
The Journal of Physical Chemistry. B
|
October 27, 2016
Na<sup>+</sup> Binding Is Ineffective in Forming a Primary Substrate Pocket of Thrombin
Ikuo Kurisaki, Masataka Nagaoka
Chemical Record (New York, N.Y.)
|
March 22, 2019
Microscopic Elucidation of Solid-Electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules
Norio Takenaka, Masataka Nagaoka
The Journal of Chemical Physics
|
June 3, 2017
A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system
Yuichi Suzuki, Masataka Nagaoka
Journal of Computational Chemistry
|
June 4, 2019
Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: An extended lagrangian-based constant potential molecular dynamics simulation study
Taichi Inagaki, Masataka Nagaoka
Scientific Reports
|
December 15, 2020
Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
Amine Bouibes, Soumen Saha, Masataka Nagaoka
The Journal of Physical Chemistry. B
|
August 7, 2007
Microscopic understanding of preferential exclusion of compatible solute ectoine: direct interaction and hydration alteration
Isseki Yu, Yoichi Jindo, Masataka Nagaoka
Scientific Reports
|
April 9, 2014
Non-site-specific allosteric effect of oxygen on human hemoglobin under high oxygen partial pressure
Masayoshi Takayanagi, Ikuo Kurisaki, Masataka Nagaoka
Physical Chemistry Chemical Physics : PCCP
|
November 20, 2018
The crucial role of electron transfer from interfacial molecules in the negative potential shift of Au electrode immersed in ionic liquids
Taichi Inagaki, Norio Takenaka, Masataka Nagaoka
Page
of 7