Connecting the quantum and classical mechanics simulation world: Applications of reactive step molecular dynamics simulations

rs@md: Introducing Reactive Steps at the Molecular Dynamics Simulation Level

(2021) Myra Biedermann et al.   Journal of Chemical Theory and Computation

Modeling thermoset polymers using an improved molecular dynamics crosslinking methodology

(2020) Jacob J. Schichtel et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2019) Norio Takenaka et al.   CHEMICAL RECORD

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

(2019) Kasumi Miyazaki et al.   ACS Applied Materials & Interfaces

Identifying the components of the solid–electrolyte interphase in Li-ion batteries

(2019) Luning Wang et al.   Nature Chemistry

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

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

(2018) Takuya Fujie et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2018) Kentaro Matsumoto et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Li+ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations

(2017) Dmitry Bedrov et al.   Journal of Physical Chemistry C

Modeling chemical reactions in classical molecular dynamics simulations

(2017) Jacob R. Gissinger et al.   POLYMER

Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint

(2016) Omar Valsson et al.   Annual Review of Physical Chemistry

A kinetic chain growth algorithm in coarse-grained simulations

(2016) Hong Liu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Lithium Enolates: ‘Capricious’ Structures - Reliable Reagents for Synthesis

(2015) Manfred Braun   HELVETICA CHIMICA ACTA

A parallel algorithm for step- and chain-growth polymerization in molecular dynamics

(2015) Pierre de Buyl et al.   JOURNAL OF CHEMICAL PHYSICS

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

Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte

(2014) Oleg Borodin et al.   Journal of Physical Chemistry C

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

Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds

(2013) Kaushik L. Joshi et al.   Journal of Physical Chemistry Letters

Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

(2013) Stephen J. Klippenstein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms

(2012) Kevin Leung   CHEMICAL PHYSICS LETTERS

Classical Reactive Molecular Dynamics Implementations: State of the Art

(2012) Karim Farah et al.   CHEMPHYSCHEM

Hybrid molecular dynamics simulations of living filaments

(2012) Mathieu Caby et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Algorithms for Langevin and DPD Dynamics

(2012) N. Goga et al.   Journal of Chemical Theory and Computation

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

Relative Reactivity Volume Criterion for Cross-Linking: Application to Vinyl Ester Resin Molecular Dynamics Simulations

(2012) Changwoon Jang et al.   MACROMOLECULES

CL&P: A generic and systematic force field for ionic liquids modeling

(2012) José N. Canongia Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

(2011) Naveen Michaud-Agrawal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries

(2010) Pallavi Verma et al.   ELECTROCHIMICA ACTA

Efficient Approach to Reactive Molecular Dynamics with Accurate Forces

(2009) Masahiro Higashi et al.   Journal of Chemical Theory and Computation

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez 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

Solubility of Lithium Salts Formed on the Lithium-Ion Battery Negative Electrode Surface in Organic Solvents

(2009) Ken Tasaki et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Polymer chain generation for coarse-grained models using radical-like polymerization

(2008) Michel Perez et al.   JOURNAL OF CHEMICAL PHYSICS

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Molecular Dynamics Study of Epoxy-Based Networks: Cross-Linking Procedure and Prediction of Molecular and Material Properties

(2008) Vikas Varshney et al.   MACROMOLECULES