Modeling the Solid Electrolyte Interphase: Machine Learning as a Game Changer?
Published 2022 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Modeling the Solid Electrolyte Interphase: Machine Learning as a Game Changer?
Authors
Keywords
-
Journal
Advanced Materials Interfaces
Volume -, Issue -, Pages 2101734
Publisher
Wiley
Online
2022-01-31
DOI
10.1002/admi.202101734
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+
- (2022) Julia Amici et al. Advanced Energy Materials
- rs@md: Introducing Reactive Steps at the Molecular Dynamics Simulation Level
- (2021) Myra Biedermann et al. Journal of Chemical Theory and Computation
- Anomalous collapses of Nares Strait ice arches leads to enhanced export of Arctic sea ice
- (2021) G. W. K. Moore et al. Nature Communications
- Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity
- (2021) Wenbin Xu et al. ACS Catalysis
- Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy
- (2021) Qi-Jun Hong et al. npj Computational Materials
- Machine Learning Force Fields
- (2021) Oliver T. Unke et al. CHEMICAL REVIEWS
- Four Generations of High-Dimensional Neural Network Potentials
- (2021) Jörg Behler CHEMICAL REVIEWS
- Electronic charge density as a fast approach for predicting Li-ion migration pathways in superionic conductors with first-principles level precision
- (2021) Yinqiao Liu et al. COMPUTATIONAL MATERIALS SCIENCE
- On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors
- (2021) Jin Hyun Chang et al. ELECTROCHIMICA ACTA
- Connecting the quantum and classical mechanics simulation world: Applications of reactive step molecular dynamics simulations
- (2021) Myra Biedermann et al. JOURNAL OF CHEMICAL PHYSICS
- Toward Better and Smarter Batteries by Combining AI with Multisensory and Self‐Healing Approaches
- (2021) Tejs Vegge et al. Advanced Energy Materials
- Direct Prediction of Phonon Density of States With Euclidean Neural Networks
- (2021) Zhantao Chen et al. Advanced Science
- Constrained crystals deep convolutional generative adversarial network for the inverse design of crystal structures
- (2021) Teng Long et al. npj Computational Materials
- Gaussian Process Regression for Materials and Molecules
- (2021) Volker L. Deringer et al. CHEMICAL REVIEWS
- Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions
- (2021) Lorena Alzate-Vargas et al. Journal of Physical Chemistry C
- Interfaces in Solid Electrolyte Interphase: Implications for Lithium-Ion Batteries
- (2021) Zeeshan Ahmad et al. Journal of Physical Chemistry C
- Highly accurate protein structure prediction with AlphaFold
- (2021) John Jumper et al. NATURE
- Mesoscopic and multiscale modelling in materials
- (2021) Jacob Fish et al. NATURE MATERIALS
- A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis
- (2021) Matthew J. McDermott et al. Nature Communications
- The Exploration of Chemical Reaction Networks
- (2020) Jan P. Unsleber et al. Annual Review of Physical Chemistry
- Multiscale Modeling Meets Machine Learning: What Can We Learn?
- (2020) Grace C. Y. Peng et al. ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING
- Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study
- (2020) Anja Kopač Lautar et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Sc3+-Promoted O–O Bond Cleavage of a (μ-1,2-Peroxo)diiron(III) Species Formed from an Iron(II) Precursor and O2 to Generate a Complex with an FeIV2(μ-O)2 Core
- (2020) Saikat Banerjee et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Real-time mass spectrometric characterization of the solid–electrolyte interphase of a lithium-ion battery
- (2020) Yufan Zhou et al. Nature Nanotechnology
- Hidden fluid mechanics: Learning velocity and pressure fields from flow visualizations
- (2020) Maziar Raissi et al. SCIENCE
- A Critical Review of Machine Learning of Energy Materials
- (2020) Chi Chen et al. Advanced Energy Materials
- Machine learning enabled autonomous microstructural characterization in 3D samples
- (2020) Henry Chan et al. npj Computational Materials
- Toward Designing Highly Conductive Polymer Electrolytes by Machine Learning Assisted Coarse-Grained Molecular Dynamics
- (2020) Yanming Wang et al. CHEMISTRY OF MATERIALS
- Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study
- (2020) Md Jamil Hossain et al. JOURNAL OF CHEMICAL PHYSICS
- A comprehensive single-particle-degradation model for battery state-of-health prediction
- (2020) J. Li et al. JOURNAL OF POWER SOURCES
- Multiscale Lithium-Battery Modeling from Materials to Cells
- (2020) Guanchen Li et al. Annual Review of Chemical and Biomolecular Engineering
- Understanding the Electrochemical Stability Window of Polymer Electrolytes in Solid State Batteries from Atomic-scale Modeling: The Role of the Li ion salt
- (2020) Cleber F. N. Marchiori et al. CHEMISTRY OF MATERIALS
- Analytical Model of Electron Density and Its Machine Learning Inference
- (2020) Bruno Cuevas-Zuviría et al. Journal of Chemical Information and Modeling
- An accurate machine-learning calculator for optimization of Li-ion battery cathodes
- (2020) Gregory Houchins et al. JOURNAL OF CHEMICAL PHYSICS
- Investigating the Mechanism of Lithium Transport at Solid Electrolyte Interphases
- (2020) Ryan Jorn et al. Journal of Physical Chemistry C
- Methyl-group functionalization of pyrazole-based additives for advanced lithium ion battery electrolytes
- (2020) Natascha von Aspern et al. JOURNAL OF POWER SOURCES
- Deep learning for synthetic microstructure generation in a materials-by-design framework for heterogeneous energetic materials
- (2020) Sehyun Chun et al. Scientific Reports
- Pores for thought: generative adversarial networks for stochastic reconstruction of 3D multi-phase electrode microstructures with periodic boundaries
- (2020) Andrea Gayon-Lombardo et al. npj Computational Materials
- Design of Polymer Blend Electrolytes through a Machine Learning Approach
- (2020) Bill K. Wheatle et al. MACROMOLECULES
- Machine learning materials physics: Multi-resolution neural networks learn the free energy and nonlinear elastic response of evolving microstructures
- (2020) Xiaoxuan Zhang et al. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
- Microstructure Generation via Generative Adversarial Network for Heterogeneous, Topologically Complex 3D Materials
- (2020) Tim Hsu et al. JOM
- Coarse graining molecular dynamics with graph neural networks
- (2020) Brooke E. Husic et al. JOURNAL OF CHEMICAL PHYSICS
- Simulation of a Solvate Ionic Liquid at a Polarizable Electrode with a Constant Potential
- (2019) Samuel W. Coles et al. Journal of Physical Chemistry C
- Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?
- (2019) Alejandro A. Franco et al. CHEMICAL REVIEWS
- 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
- Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
- (2019) Dmitry Bedrov et al. CHEMICAL REVIEWS
- Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations
- (2019) Stefan Grimme Journal of Chemical Theory and Computation
- First-Principles Study of Structural Transition in LiNiO2 and High Throughput Screening for Long Life Battery
- (2019) Tomohiro Yoshida et al. Journal of Physical Chemistry C
- Machine Learning of Coarse-Grained Molecular Dynamics Force Fields
- (2019) Jiang Wang et al. ACS Central Science
- Application of Gaussian Process regression models for capturing the evolution of microstructure statistics in aging of Nickel-based superalloys
- (2019) Yuksel C. Yabansu et al. ACTA MATERIALIA
- A physics-aware, probabilistic machine learning framework for coarse-graining high-dimensional systems in the Small Data regime
- (2019) Constantin Grigo et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces
- (2019) Chao Zhang et al. Journal of Physical Chemistry Letters
- Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes
- (2019) Eric R. Fadel et al. Nature Communications
- A Versatile and Efficient Voxelization-Based Meshing Algorithm of Multiple Phases
- (2019) Mehdi Chouchane et al. ACS Omega
- Machine Learning Interatomic Potentials as Emerging Tools for Materials Science
- (2019) Volker L. Deringer et al. ADVANCED MATERIALS
- The Electrochemical Mechanisms of Solid–Electrolyte Interphase Formation in Lithium-Based Batteries
- (2019) Martha A. Gialampouki et al. Journal of Physical Chemistry C
- Initial Steps in PEO Decomposition on a Li Metal Electrode
- (2019) Amina Mirsakiyeva et al. Journal of Physical Chemistry C
- Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire-Extinguishing Electrolyte: Formation of Pure Inorganic Layer in High Salt Concentration
- (2019) Amine Bouibes et al. Journal of Physical Chemistry Letters
- Deep learning enables rapid identification of potent DDR1 kinase inhibitors
- (2019) Alex Zhavoronkov et al. NATURE BIOTECHNOLOGY
- Identifying the components of the solid–electrolyte interphase in Li-ion batteries
- (2019) Luning Wang et al. Nature Chemistry
- Lithium ion battery electrodes predicted from manufacturing simulations: Assessing the impact of the carbon-binder spatial location on the electrochemical performance
- (2019) Mehdi Chouchane et al. JOURNAL OF POWER SOURCES
- Numerical simulation of the factors affecting the growth of lithium dendrites
- (2019) Wenyu Mu et al. Journal of Energy Storage
- A single particle model with chemical/mechanical degradation physics for lithium ion battery State of Health (SOH) estimation
- (2018) J. Li et al. APPLIED ENERGY
- In situ analytical techniques for battery interface analysis
- (2018) Alok M. Tripathi et al. CHEMICAL SOCIETY REVIEWS
- Quantitative 3D phase field modelling of solidification using next-generation adaptive mesh refinement
- (2018) Michael Greenwood et al. COMPUTATIONAL MATERIALS SCIENCE
- Phase-field modeling of solid electrolyte interface (SEI) influence on Li dendritic behavior
- (2018) Vitaliy Yurkiv et al. ELECTROCHIMICA ACTA
- Conditional molecular design with deep generative models
- (2018) Seokho Kang et al. Journal of Chemical Information and Modeling
- SchNet – A deep learning architecture for molecules and materials
- (2018) K. T. Schütt et al. JOURNAL OF CHEMICAL PHYSICS
- wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials
- (2018) M. Gastegger et al. JOURNAL OF CHEMICAL PHYSICS
- Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials
- (2018) Giulio Imbalzano et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Ion Solvation and Dynamics at Solid Electrolyte Interphases: A Long Way from Bulk?
- (2018) Lauren Raguette et al. Journal of Physical Chemistry C
- Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study
- (2018) Samuel Bertolini et al. Journal of Physical Chemistry C
- Self-Interaction Error in Density Functional Theory: An Appraisal
- (2018) Junwei Lucas Bao et al. Journal of Physical Chemistry Letters
- A short perspective of modeling electrode materials in lithium-ion batteries by the ab initio atomistic thermodynamics approach
- (2018) Kai S. Exner JOURNAL OF SOLID STATE ELECTROCHEMISTRY
- Deep Generative Models for Molecular Science
- (2018) Peter B. Jørgensen et al. Molecular Informatics
- Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties
- (2018) Tian Xie et al. PHYSICAL REVIEW LETTERS
- Efficient prediction of reaction paths through molecular graph and reaction network analysis
- (2018) Yeonjoon Kim et al. Chemical Science
- Accelerated scale-bridging through adaptive surrogate model evaluation
- (2018) Kenneth W. Leiter et al. Journal of Computational Science
- Phase-Field Simulations of Lithium Dendrite Growth with Open-Source Software
- (2018) Zijian Hong et al. ACS Energy Letters
- Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study
- (2018) Won-Mi Choi et al. npj Computational Materials
- Concentration Effect of Fluoroethylene Carbonate on the Formation of Solid Electrolyte Interphase Layer in Sodium-Ion Batteries
- (2018) Amine Bouibes et al. ACS Applied Materials & Interfaces
- Electrochemical potential window of battery electrolytes: the HOMO–LUMO misconception
- (2018) Pekka Peljo et al. Energy & Environmental Science
- 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
- Inverse molecular design using machine learning: Generative models for matter engineering
- (2018) Benjamin Sanchez-Lengeling et al. SCIENCE
- Multi-objective de novo drug design with conditional graph generative model
- (2018) Yibo Li et al. Journal of Cheminformatics
- SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
- (2018) Runhai Ouyang et al. PHYSICAL REVIEW MATERIALS
- Mechanism Deduction from Noisy Chemical Reaction Networks
- (2018) Jonny Proppe et al. Journal of Chemical Theory and Computation
- Structure and Dynamics of the Liquid–Water/Zinc-Oxide Interface from Machine Learning Potential Simulations
- (2018) Vanessa Quaranta et al. Journal of Physical Chemistry C
- In situ quantification of interphasial chemistry in Li-ion battery
- (2018) Tongchao Liu et al. Nature Nanotechnology
- Double-slit photoelectron interference in strong-field ionization of the neon dimer
- (2018) Maksim Kunitski et al. Nature Communications
- Transferable Machine-Learning Model of the Electron Density
- (2018) Andrea Grisafi et al. ACS Central Science
- Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys
- (2018) Sai Mu et al. npj Computational Materials
- Machine learning materials physics: Surrogate optimization and multi-fidelity algorithms predict precipitate morphology in an alternative to phase field dynamics
- (2018) Gregory H. Teichert et al. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
- Degradation mechanisms in Li-ion batteries: a state-of-the-art review
- (2017) M. M. Kabir et al. INTERNATIONAL JOURNAL OF ENERGY RESEARCH
- Context-Driven Exploration of Complex Chemical Reaction Networks
- (2017) Gregor N. Simm et al. Journal of Chemical Theory and Computation
- Mesoscale Elucidation of Solid Electrolyte Interphase Layer Formation in Li-Ion Battery Anode
- (2017) Feng Hao et al. Journal of Physical Chemistry C
- 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
- Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field
- (2017) Kang-Seop Yun et al. Journal of Physical Chemistry Letters
- Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process with Performance at the Cell Level
- (2017) Alain C. Ngandjong et al. Journal of Physical Chemistry Letters
- Review—SEI: Past, Present and Future
- (2017) E. Peled et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Statistical Physics-Based Model of Solid Electrolyte Interphase Growth in Lithium Ion Batteries
- (2017) A. A. Tahmasbi et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Addressing uncertainty in atomistic machine learning
- (2017) Andrew A. Peterson et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Atomic structure of sensitive battery materials and interfaces revealed by cryo–electron microscopy
- (2017) Yuzhang Li et al. SCIENCE
- Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds
- (2017) Roberto A. Boto et al. THEORETICAL CHEMISTRY ACCOUNTS
- Constrained Ab Initio Thermodynamics: Transferring the Concept of Surface Pourbaix Diagrams in Electrocatalysis to Electrode Materials in Lithium-Ion Batteries
- (2017) Kai S. Exner ChemElectroChem
- Chemical composition and formation mechanisms in the cathode-electrolyte interface layer of lithium manganese oxide batteries from reactive force field (ReaxFF) based molecular dynamics
- (2017) Sahithya Reddivari et al. Frontiers in Energy
- Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer
- (2016) Yunsong Li et al. ACCOUNTS OF CHEMICAL RESEARCH
- Design of Nanostructured Heterogeneous Solid Ionic Coatings through a Multiscale Defect Model
- (2016) Jie Pan et al. ACS Applied Materials & Interfaces
- Influence of local lithium metal deposition in 3D microstructures on local and global behavior of Lithium-ion batteries
- (2016) Simon Hein et al. ELECTROCHIMICA ACTA
- Importance of Reduction and Oxidation Stability of High Voltage Electrolytes and Additives
- (2016) Samuel A. Delp et al. ELECTROCHIMICA ACTA
- Electrolyte decomposition on Li-metal surfaces from first-principles theory
- (2016) Mahsa Ebadi et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient algorithm for finding the minimum energy path for cation migration in ionic materials
- (2016) Ziqin Rong et al. JOURNAL OF CHEMICAL PHYSICS
- eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations
- (2016) Md Mahbubul Islam et al. Journal of Chemical Theory and Computation
- 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
- Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces
- (2016) Kevin Leung et al. Journal of Physical Chemistry C
- Design optimization of LiNi 0.6 Co 0.2 Mn 0.2 O 2 /graphite lithium-ion cells based on simulation and experimental data
- (2016) Williams Agyei Appiah et al. JOURNAL OF POWER SOURCES
- Stochastic microstructure modeling and electrochemical simulation of lithium-ion cell anodes in 3D
- (2016) Simon Hein et al. JOURNAL OF POWER SOURCES
- Review of simplified Pseudo-two-Dimensional models of lithium-ion batteries
- (2016) Ali Jokar et al. JOURNAL OF POWER SOURCES
- A Mathematical Model for Cyclic Aging of Spinel LiMn2O4/Graphite Lithium-Ion Cells
- (2016) Williams Agyei Appiah et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Multi-Scale Thermo-Electrochemical Modeling of Performance and Aging of a LiFePO4/Graphite Lithium-Ion Cell
- (2016) Christian Kupper et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Synergetic Effects of Inorganic Components in Solid Electrolyte Interphase on High Cycle Efficiency of Lithium Ion Batteries
- (2016) Qinglin Zhang et al. NANO LETTERS
- Understanding trends in C–H bond activation in heterogeneous catalysis
- (2016) Allegra A. Latimer et al. NATURE MATERIALS
- Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry
- (2016) Oleg Borodin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Decomposition of the fluoroethylene carbonate additive and the glue effect of lithium fluoride products for the solid electrolyte interphase: an ab initio study
- (2016) Yukihiro Okuno et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Modeling solid-electrolyte interfacial phenomena in silicon anodes
- (2016) FA Soto et al. Current Opinion in Chemical Engineering
- Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning
- (2016) Bharat Medasani et al. npj Computational Materials
- Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries
- (2015) Fernando A. Soto et al. CHEMISTRY OF MATERIALS
- Constructing high-dimensional neural network potentials: A tutorial review
- (2015) Jörg Behler INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Reactive Force Field Study of Li/C Systems for Electrical Energy Storage
- (2015) Muralikrishna Raju et al. Journal of Chemical Theory and Computation
- Heuristics-Guided Exploration of Reaction Mechanisms
- (2015) Maike Bergeler et al. Journal of Chemical Theory and Computation
- 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
- How Voltage Drops Are Manifested by Lithium Ion Configurations at Interfaces and in Thin Films on Battery Electrodes
- (2015) Kevin Leung et al. Journal of Physical Chemistry C
- Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries
- (2015) Julibeth M. Martinez de la Hoz et al. Journal of Physical Chemistry C
- Electrode–Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights
- (2015) Magali Gauthier et al. Journal of Physical Chemistry Letters
- Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening
- (2015) Lei Cheng et al. Journal of Physical Chemistry Letters
- Dendrite-separator interactions in lithium-based batteries
- (2015) Aniruddha Jana et al. JOURNAL OF POWER SOURCES
- Simplification of physics-based electrochemical model for lithium ion battery on electric vehicle. Part I: Diffusion simplification and single particle model
- (2015) Xuebing Han et al. JOURNAL OF POWER SOURCES
- Modulation of dendritic patterns during electrodeposition: A nonlinear phase-field model
- (2015) Lei Chen et al. JOURNAL OF POWER SOURCES
- Simulation and Experiment on Solid Electrolyte Interphase (SEI) Morphology Evolution and Lithium-Ion Diffusion
- (2015) P. Guan et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Towards high throughput screening of electrochemical stability of battery electrolytes
- (2015) Oleg Borodin et al. NANOTECHNOLOGY
- How to estimate solid-electrolyte-interphase features when screening electrolyte materials
- (2015) Tamara Husch et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials
- (2015) Md Mahbubul Islam et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Big Data of Materials Science: Critical Role of the Descriptor
- (2015) Luca M. Ghiringhelli et al. PHYSICAL REVIEW LETTERS
- Computational design of molecules for an all-quinone redox flow battery
- (2015) Süleyman Er et al. Chemical Science
- A Review of Solid Electrolyte Interphases on Lithium Metal Anode
- (2015) Xin-Bing Cheng et al. Advanced Science
- Nonlinear phase field model for electrodeposition in electrochemical systems
- (2015) Linyun Liang et al. APPLIED PHYSICS LETTERS
- Electrolytes and Interphases in Li-Ion Batteries and Beyond
- (2014) Kang Xu CHEMICAL REVIEWS
- Direct computation of parameters for accurate polarizable force fields
- (2014) Toon Verstraelen et al. JOURNAL OF CHEMICAL PHYSICS
- Evaluation of the constant potential method in simulating electric double-layer capacitors
- (2014) Zhenxing Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry
- (2014) Dmitrij Rappoport et al. Journal of Chemical Theory and Computation
- 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
- Phase field kinetics of lithium electrodeposits
- (2014) David R. Ely et al. JOURNAL OF POWER SOURCES
- ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries
- (2014) Md Mahbubul Islam et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Discovering chemistry with an ab initio nanoreactor
- (2014) Lee-Ping Wang et al. Nature Chemistry
- Reduction mechanisms of additives on Si anodes of Li-ion batteries
- (2014) Julibeth M. Martínez de la Hoz et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods
- (2014) Martin Korth PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Design and Preparation of Materials for Advanced Electrochemical Storage
- (2013) Brent C. Melot et al. ACCOUNTS OF CHEMICAL RESEARCH
- Reduction Mechanisms of Ethylene Carbonate on Si Anodes of Lithium-Ion Batteries: Effects of Degree of Lithiation and Nature of Exposed Surface
- (2013) Julibeth M. Martinez de la Hoz et al. ACS Applied Materials & Interfaces
- ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
- (2013) T. Verstraelen et al. JOURNAL OF CHEMICAL PHYSICS
- Redox reactions with empirical potentials: Atomistic battery discharge simulations
- (2013) Wolf B. Dapp et al. JOURNAL OF CHEMICAL PHYSICS
- Oxidative Decomposition of Propylene Carbonate in Lithium Ion Batteries: A DFT Study
- (2013) Ermias Girma Leggesse et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring
- (2013) Ryan Jorn et al. Journal of Physical Chemistry C
- Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate
- (2013) Oleg Borodin et al. Journal of Physical Chemistry C
- Toward First Principles Prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion Batteries
- (2013) Kevin Leung et al. Journal of Physical Chemistry C
- Defect Thermodynamics and Diffusion Mechanisms in Li2CO3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries
- (2013) Siqi Shi et al. Journal of Physical Chemistry C
- Oxidative Stability and Initial Decomposition Reactions of Carbonate, Sulfone, and Alkyl Phosphate-Based Electrolytes
- (2013) Oleg Borodin et al. Journal of Physical Chemistry C
- Molecular Insights into Carbon Supercapacitors Based on Room-Temperature Ionic Liquids
- (2013) Guang Feng et al. Journal of Physical Chemistry Letters
- Why Do Sulfone-Based Electrolytes Show Stability at High Voltages? Insight from Density Functional Theory
- (2013) Yating Wang et al. Journal of Physical Chemistry Letters
- A review on lithium-ion battery ageing mechanisms and estimations for automotive applications
- (2013) Anthony Barré et al. JOURNAL OF POWER SOURCES
- Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery
- (2013) Keisuke Ushirogata et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Phase Field Modeling of Solid Electrolyte Interface Formation in Lithium Ion Batteries
- (2013) Jie Deng et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries
- (2013) Kevin Leung et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Quantum chemistry study of the oxidation-induced stability and decomposition of propylene carbonate-containing complexes
- (2013) Yating Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- On representing chemical environments
- (2013) Albert P. Bartók et al. PHYSICAL REVIEW B
- Highly confined ions store charge more efficiently in supercapacitors
- (2013) C. Merlet et al. Nature Communications
- Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges
- (2013) Alejandro A. Franco RSC Advances
- Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms
- (2012) Kevin Leung CHEMICAL PHYSICS LETTERS
- Thermal transport through a one-dimensional quantum spin-1/2 chain heterostructure: The role of three-site spin interaction
- (2012) H. Wu et al. EUROPEAN PHYSICAL JOURNAL B
- 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 Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential
- (2012) Matt K. Petersen et al. Journal of Physical Chemistry C
- Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
- (2012) Kevin Leung Journal of Physical Chemistry C
- Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics
- (2012) P. Ganesh et al. Journal of Physical Chemistry C
- First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on LixMn2O4(100) Surfaces
- (2012) Kevin Leung Journal of Physical Chemistry C
- Nanopatterning of Electrode Surfaces as a Potential Route to Improve the Energy Density of Electric Double-Layer Capacitors: Insight from Molecular Simulations
- (2012) Lidan Xing et al. Journal of Physical Chemistry Letters
- Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?
- (2012) Céline Merlet et al. Journal of Physical Chemistry Letters
- Extension of physics-based single particle model for higher charge–discharge rates
- (2012) Saeed Khaleghi Rahimian et al. JOURNAL OF POWER SOURCES
- Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase
- (2012) Siqi Shi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- On the molecular origin of supercapacitance in nanoporous carbon electrodes
- (2012) Céline Merlet et al. NATURE MATERIALS
- Comparing reduced partial charge models with polarizable simulations of ionic liquids
- (2012) Christian Schröder PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The role of transition metal interfaces on the electronic transport in lithium–air batteries
- (2011) Jingzhe Chen et al. CATALYSIS TODAY
- Constrained Density Functional Theory
- (2011) Benjamin Kaduk et al. CHEMICAL REVIEWS
- Modeling detailed chemistry and transport for solid-electrolyte-interface (SEI) films in Li–ion batteries
- (2011) Andrew M. Colclasure et al. ELECTROCHIMICA ACTA
- Lewis-inspired representation of dissociable water in clusters and Grotthuss chains
- (2011) Seyit Kale et al. JOURNAL OF BIOLOGICAL PHYSICS
- Density Functional Theory Study of the Role of Anions on the Oxidative Decomposition Reaction of Propylene Carbonate
- (2011) Lidan Xing et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Molecular Simulations of the Electric Double Layer Structure, Differential Capacitance, and Charging Kinetics forN-Methyl-N-propylpyrrolidinium Bis(fluorosulfonyl)imide at Graphite Electrodes
- (2011) Jenel Vatamanu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics
- (2011) P. Ganesh et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Electrical and Lithium Ion Dynamics in Three Main Components of Solid Electrolyte Interphase from Density Functional Theory Study
- (2011) Y. C. Chen et al. Journal of Physical Chemistry C
- Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF6 Electrolyte near Graphite Surface as a Function of Electrode Potential
- (2011) Jenel Vatamanu et al. Journal of Physical Chemistry C
- Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study
- (2011) Sang-Pil Kim et al. JOURNAL OF POWER SOURCES
- Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies
- (2011) Kevin Leung et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate
- (2011) Jiamei Yu et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Modeling and Simulation of Lithium-Ion Batteries from a Systems Engineering Perspective
- (2011) Venkatasailanathan Ramadesigan et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Polarization effects in ionic solids and melts
- (2011) Mathieu Salanne et al. MOLECULAR PHYSICS
- A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries
- (2010) Pallavi Verma et al. ELECTROCHIMICA ACTA
- How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
- (2010) Andrew A. Peterson et al. Energy & Environmental Science
- Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery
- (2010) J. S. Hummelshøj et al. JOURNAL OF CHEMICAL PHYSICS
- Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations
- (2010) Dmitry Bedrov et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Li Ion Diffusion Mechanisms in Bulk Monoclinic Li2CO3 Crystals from Density Functional Studies
- (2010) H. Iddir et al. Journal of Physical Chemistry C
- Molecular Insights into the Potential and Temperature Dependences of the Differential Capacitance of a Room-Temperature Ionic Liquid at Graphite Electrodes
- (2010) Jenel Vatamanu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Single-Particle Model for a Lithium-Ion Cell: Thermal Behavior
- (2010) Meng Guo et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes
- (2010) Kevin Leung et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
- (2010) Albert P. Bartók et al. PHYSICAL REVIEW LETTERS
- The dynamics of highly excited electronic systems: Applications of the electron force field
- (2009) Julius T. Su et al. JOURNAL OF CHEMICAL PHYSICS
- High-throughput quantum chemistry and virtual screening for lithium ion battery electrolyte additives
- (2009) Mathew D. Halls et al. JOURNAL OF POWER SOURCES
- Towards the computational design of solid catalysts
- (2009) J. K. Nørskov et al. Nature Chemistry
- The Solid Electrolyte Interphase – The Most Important and the Least Understood Solid Electrolyte in Rechargeable Li Batteries
- (2009) Martin Winter ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
- Capacity fade analysis of a lithium ion cell
- (2008) Qi Zhang et al. JOURNAL OF POWER SOURCES
- Microstructure reconstructions from 2-point statistics using phase-recovery algorithms
- (2007) David T. Fullwood et al. ACTA MATERIALIA
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreDiscover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversation