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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