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Frontiers in Theoretical Analysis of Solid Electrolyte Interphase Formation Mechanism

Advanced materials (Weinheim), 2021-09, Vol.33 (37), p.e2100574-n/a

2021

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On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules

Journal of physical chemistry. C, 2014-05, Vol.118 (20), p.10874-10882

2014

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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, 2019-09, Vol.40 (24), p.2131-2145

2019

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Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes

Scientific reports, 2020-12, Vol.10 (1), p.21966-21966, Article 21966

2020

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Concentration Effect of Fluoroethylene Carbonate on the Formation of Solid Electrolyte Interphase Layer in Sodium-Ion Batteries

ACS applied materials & interfaces, 2018-08, Vol.10 (34), p.28525-28532

2018

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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, 2017-05, Vol.146 (20), p.204102-204102

2017

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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, 2019-04, Vol.19 (4), p.799-810

2019

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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, 2019-10, Vol.10 (19), p.5949-5955

2019

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Development of advanced electrolytes in Na-ion batteries: application of the Red Moon method for molecular structure design of the SEI layer

RSC advances, 2021-12, Vol.12 (2), p.971-984

2021

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Additive effect of fluoroethylene and difluoroethylene carbonates for the solid electrolyte interphase film formation in sodium-ion batteries: a quantum chemical study

RSC advances, 2016-01, Vol.6 (69), p.65232-65242

2016

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Selective sorting of polymers with different terminal groups using metal-organic frameworks

Nature communications, 2018-09, Vol.9 (1), p.3635-8, Article 3635

2018

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Scalable and Precise Synthesis of Armchair-Edge Graphene Nanoribbon in Metal–Organic Framework

Journal of the American Chemical Society, 2020-03, Vol.142 (12), p.5509-5514

2020

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Sequence-regulated copolymerization based on periodic covalent positioning of monomers along one-dimensional nanochannels

Nature communications, 2018-01, Vol.9 (1), p.329-6, Article 329

2018

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Diverse Rotational Flexibility of Substituted Dicarboxylate Ligands in Functional Porous Coordination Polymers

Journal of physical chemistry. C, 2015-12, Vol.119 (52), p.28789-28799

2015

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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, 2021-02, Vol.125 (5), p.1453-1467

2021

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Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation

Journal of computational chemistry, 2019-01, Vol.40 (2), p.421-429

2019

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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, 2018-10, Vol.122 (39), p.9202-9209

2018

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Unveiling thermal transitions of polymers in subnanometre pores

Nature communications, 2010-10, Vol.1 (7), p.1-8, Article 83

2010

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Theoretical Elucidation of the Effect of Counteranions on the Olefin Polymerization Activity of (Pyridylamido)Hf(IV) Catalyst by QM and REMD Studies: MeB(C 6 F 5 ) 3 – versus B(C 6 F 5 ) 4

Organometallics, 2021-01, Vol.40 (1), p.48-62

2021

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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, 2019-05, Vol.11 (17), p.15623-15629

2019

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The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water

Chemical physics letters, 2012-02, Vol.524, p.56-61

2012

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The crucial role of electron transfer from interfacial molecules in the negative potential shift of Au electrode immersed in ionic liquids

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (46), p.29362-29373

2018

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Ferryl–Oxo Species Produced from Fenton’s Reagent via a Two-Step Pathway: Minimum Free-Energy Path Analysis

The journal of physical chemistry. B, 2012-12, Vol.116 (48), p.14178-14182

2012

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Theoretical analysis of electrode-dependent interfacial structures on hydrate-melt electrolytes

The Journal of chemical physics, 2020-03, Vol.152 (12), p.124706-124706

2020

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The computational molecular technology for complex reaction systems: The Red Moon approach

Wiley interdisciplinary reviews. Computational molecular science, 2024-05, Vol.14 (3), p.e1714-n/a

Nagaoka, Masataka

2024

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Frontiers in Theoretical Analysis of Solid Electrolyte Interphase Formation Mechanism

On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules

Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: An extended lagrangian‐based constant potential molecular dynamics simulation study

Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes

Concentration Effect of Fluoroethylene Carbonate on the Formation of Solid Electrolyte Interphase Layer in Sodium-Ion Batteries

A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system

Microscopic Elucidation of Solid‐Electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules

Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire-Extinguishing Electrolyte: Formation of Pure Inorganic Layer in High Salt Concentration

Development of advanced electrolytes in Na-ion batteries: application of the Red Moon method for molecular structure design of the SEI layer

Additive effect of fluoroethylene and difluoroethylene carbonates for the solid electrolyte interphase film formation in sodium-ion batteries: a quantum chemical study

Selective sorting of polymers with different terminal groups using metal-organic frameworks

Scalable and Precise Synthesis of Armchair-Edge Graphene Nanoribbon in Metal–Organic Framework

Sequence-regulated copolymerization based on periodic covalent positioning of monomers along one-dimensional nanochannels

Diverse Rotational Flexibility of Substituted Dicarboxylate Ligands in Functional Porous Coordination Polymers

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

Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation

Microscopic Origin of Different Hydration Patterns of para-Nitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free-Energy Gradient Method

Unveiling thermal transitions of polymers in subnanometre pores

Theoretical Elucidation of the Effect of Counteranions on the Olefin Polymerization Activity of (Pyridylamido)Hf(IV) Catalyst by QM and REMD Studies: MeB(C 6 F 5 ) 3 – versus B(C 6 F 5 ) 4

Impact of cis- versus trans-Configuration of Butylene Carbonate Electrolyte on Microscopic Solid Electrolyte Interphase Formation Processes in Lithium-Ion Batteries

The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water

The crucial role of electron transfer from interfacial molecules in the negative potential shift of Au electrode immersed in ionic liquids

Ferryl–Oxo Species Produced from Fenton’s Reagent via a Two-Step Pathway: Minimum Free-Energy Path Analysis

Theoretical analysis of electrode-dependent interfacial structures on hydrate-melt electrolytes

The computational molecular technology for complex reaction systems: The Red Moon approach

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