List of works - 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

scientific article published on 21 January 2021

A Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials

scientific article published on 22 May 2018

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

scientific article published on May 2017

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

scientific article published on 23 October 2018

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

scientific article published on 16 August 2018

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

scientific article published on 02 June 2019

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

scientific article published on 16 April 2019

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

scientific article published on 21 March 2019

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

scientific article published on 19 September 2018

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

scientific article published on 20 September 2019

Probing the Most Stable Isomer of Zirconium Bis(phenoxy-imine) Cation: A Computational Investigation.

scientific article published on 2 February 2018

Red Moon methodology compatible with quantum mechanics/molecular mechanics framework: Application to solid electrolyte interphase film formation in lithium-ion battery system

scientific article published on 01 July 2018

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

scientific article published on 12 March 2020

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

scientific article published on 01 March 2020

Theoretical prediction of pH-dependent electronic spectra in aqueous solution: A combinational application of QM/MM calculations and constant-pH simulations with configuration-selection scheme

scientific article published in 2022

Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics Simulations

scientific article published on 17 July 2019

List of works by Masataka Nagaoka