High-throughput computational screening for solid-state Li-ion conductors (original) (raw)

Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes

Colm O'Dwyer

Phys. Chem. Chem. Phys., 2015

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Materials for Lithium Ion Batteries: Challenges for Numerical Simulations

Matteo Baldoni

Zeitschrift für Physikalische Chemie, 2012

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Modeling lithium-ion solid-state electrolytes with a pinball model

Aris Marcolongo

Physical Review Materials

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Analysis of Diffusion in Solid-State Electrolytes through MD Simulations, Improvement of the Li-Ion Conductivity in β-Li3PS4 as an Example

Eveline van der maas

ACS Applied Energy Materials

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Role of atomic level simulation in development of batteries

Yuhua Duan

Journal of Power Sources, 2002

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SoftBV - a software tool for screening the materials genome of inorganic fast ion conductors

Stefan Adams

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2019

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Li conduction pathways in solid-state electrolytes: Insights from dynamics and polarizability

Yasuhiko Iwadate

Chemical Physics Letters, 2018

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Bridging the gap between simulated and experimental ionic conductivities in lithium superionic conductors

Swastika Banerjee

Materials Today Physics, 2021

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Computational materials discovery and development for Li and non-Li advanced battery chemistries

aqsa nazir

Journal of Electrochemical Science and Engineering

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Bond-valence Based Computational Design of High Performance Lithium Ion Battery Cathode Materials

Stefan Adams

MRS Proceedings, 2011

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Molecular Dynamics modelling a small-molecule crystalline electrolyte: LiBF4(CH3O(CH2CH2O)4CH3)0.5

Alvo Aabloo

Electrochimica Acta, 2013

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Structural properties of amorphous Na$_3$OCl electrolyte by first-principles and machine learning molecular dynamics

MOHAMMED GUERBOUB

arXiv (Cornell University), 2024

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The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study

Aris Marcolongo

Solid State Ionics

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Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study

Adri van Duin

Journal of Power Sources, 2011

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Enhancing first-principles simulations of complex solid-state ion conductors using topological analysis of procrystal electron density

Javier Carrasco

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Ab-initio molecular dynamics simulations of the structure of liquid aluminates

Gabriel J Cuello

Journal of Non-Crystalline Solids, 2007

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First-principles free energy calculations of the structural phase transition in LiBH4 with I, Cl, Na, and K substitution

Khang Hoang

Physical Review B, 2013

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A Review on the Molecular Modeling of Argyrodite Electrolytes for All-Solid-State Lithium Batteries

sammy ojo

Energies

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Structural and mechanistic insights into fast lithium-ion conduction in Li4SiO4-Li3PO4 solid electrolytes

C. Masquelier

Journal of the American Chemical Society, 2015

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Hybrid Density Functional Calculations and Molecular Dynamics Study of Lithium Fluorosulphate, A Cathode Material for Lithium-Ion Batteries

muhammad shahid ramzan

The Journal of Physical Chemistry C, 2011

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First Principles Design and Investigation of Lithium-Ion Battery Cathodes and Electrolytes

Shyue Ping Ong

2011

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Combined crystallographic , conductivity , solid state NMR and computational studies

Troy Manning

2018

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Strain Sensitivity of Li-ion Conductivity in β-Li 3 PS 4 Solid Electrolyte

Mba I . Michael

2022

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Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

Yang shao-horn

Chemical Reviews, 2016

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Design principles for solid-state lithium superionic conductors

Jaecheon Kim

Nature materials, 2015

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Li-ion dynamics and reactivity on the nanoscale

amit kumar

2011

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Ion dynamics in solid electrolytes for lithium batteries

Prof. Dr. Martin Wilkening

Journal of Electroceramics

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Reactive molecular dynamics simulations of Lithium-ion battery electrolyte degradation

Nehzat Safaei

2024

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Understanding Li‐Ion Dynamics in Lithium Hydroxychloride (Li 2 OHCl) Solid State Electrolyte via Addressing the Role of Protons

Johannes Leisen

Advanced Energy Materials, 2020

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Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

Bryan M Wong

ACS Applied Materials & Interfaces

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Structural and Dynamic Characterization of Li–Ionic Liquid Electrolyte Solutions for Application in Li-Ion Batteries: A Molecular Dynamics Approach

Rita MAGRI

Batteries

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Unravelling Li-ion transport from pico-seconds to seconds: Bulk versus interfaces in an argyrodite Li6PS5Cl - Li2S all solid state Li-ion battery

chuang yu

Journal of the American Chemical Society, 2016

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Understanding Ionic Conductivity Trends in Polyborane Solid Electrolytes from Ab Initio Molecular Dynamics

Vitalie Stavila

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