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

Microscopic Formation Mechanism of Solid Electrolyte Interphase Film in Lithium-Ion Batteries with Highly Concentrated Electrolyte

(2018) Norio Takenaka et al.   Journal of Physical Chemistry C

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

(2017) Yuichi Suzuki et al.   JOURNAL OF CHEMICAL PHYSICS

Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study

(2016) Md Mahbubul Islam et al.   Journal of Physical Chemistry C

Influence of Monomer Mixing Ratio on Membrane Nanostructure in Interfacial Polycondensation: Application of Hybrid MC/MD Reaction Method with Minimum Bond Convention

(2015) Yuichi Suzuki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Computational Chemical Insight into Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: Suppression of Unstable Film Growth by Intact Fluoroethylene Carbonate

(2015) Norio Takenaka et al.   Journal of Physical Chemistry C

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

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

(2014) Norio Takenaka et al.   Journal of Physical Chemistry C

A hybrid MC/MD reaction method with rare event-driving mechanism: Atomistic realization of 2-chlorobutane racemization process in DMF solution

(2013) Masataka Nagaoka et al.   CHEMICAL PHYSICS LETTERS

Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy

(2013) Mengyun Nie et al.   Journal of Physical Chemistry C

Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

(2012) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation

(2010) Takuya Okamoto et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B