Introducing the potency of new boron-based heterocyclic anion receptor additives to regulate the solvation and transport properties of Li-ions in ethylene carbonate electrolyte of Li-Ion battery: An atomistic molecular dynamics study

Merging Boron with Nitrogen–Oxygen Bonds: A Review on BON Heterocycles

(2021) Ivan S. Golovanov et al.   Topics in Current Chemistry

In situ fluorinated solid electrolyte interphase towards long-life lithium metal anodes

(2020) Shan-Min Xu et al.   Nano Research

Electrochemical study of functional additives for Li-ion batteries

(2020) Zaynab Khodr et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Polymer matrix mediated solvation of LiNO3 in carbonate electrolytes for quasi-solid high-voltage lithium metal batteries

(2020) Zijian Wang et al.   Nano Research

Achieving long-cycling sodium-ion full cells in ether-based electrolyte with vinylene carbonate additive

(2020) Juan Shi et al.   Journal of Energy Chemistry

A New Class of Superhalogen Based Anion Receptor in Li-Ion Battery Electrolytes

(2019) Rakesh Parida et al.   Journal of Chemical Information and Modeling

Effect of Salt Concentration on Properties of Lithium Ion Battery Electrolytes: A Molecular Dynamics Study

(2018) Bharath Ravikumar et al.   Journal of Physical Chemistry C

A Study of the Transport Properties of Ethylene Carbonate-Free Li Electrolytes

(2018) E. R. Logan et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Ionic Conduction and Solution Structure in LiPF6 and LiBF4 Propylene Carbonate Electrolytes

(2018) Sunwook Hwang et al.   Journal of Physical Chemistry C

Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase

(2018) Ajay Muralidharan et al.   Scientific Reports

Novelty of Lithium Salt Solution in Sulfone and Dimethyl Carbonate-Based Electrolytes for Lithium-Ion Batteries: A Classical Molecular Dynamics Simulation Study of Optimal Ion Diffusion

(2018) Gaurav Kumar et al.   Journal of Physical Chemistry C

Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations

(2017) Brian Doherty et al.   Journal of Chemical Theory and Computation

1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations

(2017) Leela S. Dodda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

(2017) Leela S. Dodda et al.   NUCLEIC ACIDS RESEARCH

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics

(2016) Narendra Kumar et al.   Journal of Physical Chemistry C

Super/hyperhalogen aromatic heterocyclic compounds

(2016) Gorre Naaresh Reddy et al.   RSC Advances

Li+ Solvation in Pure, Binary, and Ternary Mixtures of Organic Carbonate Electrolytes

(2015) Ioannis Skarmoutsos et al.   Journal of Physical Chemistry C

III-defined concepts in chemistry: rigid force constants vs. compliance constants as bond strength descriptors for the triple bond in diboryne

(2015) Jörg Grunenberg   Chemical Science

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Structural, Dynamic, and Transport Properties of Concentrated Aqueous Sodium Chloride Solutions under an External Static Electric Field

(2014) Gan Ren et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fluorinated electrolytes for 5 V lithium-ion battery chemistry

(2013) Zhengcheng Zhang et al.   Energy & Environmental Science

Current research trends and prospects among the various materials and designs used in lithium-based batteries

(2013) Ralf Wagner et al.   JOURNAL OF APPLIED ELECTROCHEMISTRY

Na-ion batteries, recent advances and present challenges to become low cost energy storage systems

(2012) Verónica Palomares et al.   Energy & Environmental Science

Temperature Dependence of Self-Diffusion Coefficients of Ions and Solvents in Ethylene Carbonate, Propylene Carbonate, and Diethyl Carbonate Single Solutions and Ethylene Carbonate + Diethyl Carbonate Binary Solutions of LiPF6 Studied by NMR

(2012) Kikuko Hayamizu   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Aging Mechanisms of LiFePO4// Graphite Cells Studied by XPS: Redox Reaction and Electrode/Electrolyte Interfaces

(2012) L. Castro et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Stability of Solvents against Superoxide Radical Species for the Electrolyte of Lithium-Air Battery

(2012) K. Takechi et al.   ECS Electrochemistry Letters

Tris(pentafluorophenyl) borane as an electrolyte additive for high performance silicon thin film electrodes in lithium ion batteries

(2011) Gi-Beom Han et al.   ELECTROCHIMICA ACTA

Electrolyte Additive in Support of 5 V Li Ion Chemistry

(2011) Arthur von Cresce et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Challenges for Rechargeable Li Batteries†

(2009) John B. Goodenough et al.   CHEMISTRY OF MATERIALS

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

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computational Estimates of Fluoride Affinity of Boron-Based Anion Receptors

(2009) Zonghai Chen et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

On the computation and contribution of conductivity in molecular ionic liquids

(2008) C. Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation