Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
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Title
Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
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Journal
CHEMICAL REVIEWS
Volume -, Issue -, Pages -
Publisher
American Chemical Society (ACS)
Online
2022-05-17
DOI
10.1021/acs.chemrev.1c00904
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Note: Only part of the references are listed.- Multiscale Simulation of Solid Electrolyte Interface Formation in Fluorinated Diluted Electrolytes with Lithium Anodes
- (2022) Peiping Yu et al. ACS Applied Materials & Interfaces
- Nonsacrificial Additive for Tuning the Cathode–Electrolyte Interphase of Lithium-Ion Batteries
- (2022) Lianfeng Zou et al. ACS Applied Materials & Interfaces
- Solvent Degradation and Polymerization in the Li-Metal Battery: Organic-Phase Formation in Solid-Electrolyte Interphases
- (2022) Dacheng Kuai et al. ACS Applied Materials & Interfaces
- High‐Voltage Aqueous Mg‐Ion Batteries Enabled by Solvation Structure Reorganization
- (2022) Qiang Fu et al. ADVANCED FUNCTIONAL MATERIALS
- Interphase control for high performance lithium metal batteries using ether aided ionic liquid electrolyte
- (2022) Urbi Pal et al. Energy & Environmental Science
- 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
- (2022) Rakesh Parida et al. JOURNAL OF POWER SOURCES
- Effects of Salt Aggregation in Perfluoroether Electrolytes
- (2022) Brandon L. Peters et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- A facile surface alloy-engineering route to enable robust lithium metal anodes
- (2022) Xiaobin Liao et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Self-assembled monolayers direct a LiF-rich interphase toward long-life lithium metal batteries
- (2022) Yujing Liu et al. SCIENCE
- Safe and Stable Lithium Metal Batteries Enabled by an Amide-Based Electrolyte
- (2022) Wanbao Wu et al. Nano-Micro Letters
- Modeling the Solid Electrolyte Interphase: Machine Learning as a Game Changer?
- (2022) Diddo Diddens et al. Advanced Materials Interfaces
- Rational solvent molecule tuning for high-performance lithium metal battery electrolytes
- (2022) Zhiao Yu et al. Nature Energy
- An encapsulating lithium-polysulfide electrolyte for practical lithium–sulfur batteries
- (2022) Li-Peng Hou et al. Chem
- Sulfone-based electrolytes for high energy density lithium-ion batteries
- (2022) Hao Jia et al. JOURNAL OF POWER SOURCES
- Molecular Simulations of the Microstructure Evolution of Solid Electrolyte Interphase during Cyclic Charging/Discharging
- (2021) Po-Yu Yang et al. ACS Applied Materials & Interfaces
- Elucidating Solution Structures of Cyclic Peptides Using Molecular Dynamics Simulations
- (2021) Jovan Damjanovic et al. CHEMICAL REVIEWS
- Microscopic origins of conductivity in molten salts unraveled by computer simulations
- (2021) Marie-Madeleine Walz et al. Communications Chemistry
- Effect of Fluoroethylene Carbonate Additives on the Initial Formation of the Solid Electrolyte Interphase on an Oxygen-Functionalized Graphitic Anode in Lithium-Ion Batteries
- (2021) Nadia N. Intan et al. ACS Applied Materials & Interfaces
- Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations
- (2021) Sharma S. R. K. C. Yamijala et al. ACS Applied Materials & Interfaces
- Regulating the Solvation Sheath of Li Ions by Hydrogen Bonds for Highly Stable Lithium‐Metal Anodes
- (2021) Cheng Jiang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Non‐Solvating and Low‐Dielectricity Cosolvent for Anion‐Derived Solid Electrolyte Interphases in Lithium Metal Batteries
- (2021) Jun-Fan Ding et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Machine Learning Force Fields
- (2021) Oliver T. Unke et al. CHEMICAL REVIEWS
- Understanding Structural and Transport Properties of Dissolved Li 2 S 8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations
- (2021) Tianyuan Hu et al. CHEMPHYSCHEM
- The physical origin of the activation barrier in Li-ion intercalation processes: the overestimated role of desolvation
- (2021) Petr M. Chekushkin et al. ELECTROCHIMICA ACTA
- Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors
- (2021) Jianxing Huang et al. JOURNAL OF CHEMICAL PHYSICS
- The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface
- (2021) Yue Liu et al. Journal of Physical Chemistry Letters
- Impact of Cathodic Electric Double Layer Composition on the Performance of Aprotic Li-O2 Batteries
- (2021) Valerii V. Isaev et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Effects of fluorinated solvents on electrolyte solvation structures and electrode/electrolyte interphases for lithium metal batteries
- (2021) Xia Cao et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Machine learning in spectral domain
- (2021) Lorenzo Giambagli et al. Nature Communications
- Anion Solvation Regulation Enables Long Cycle Stability of Graphite Cathodes
- (2021) Dandan Yu et al. ACS Energy Letters
- Tailoring electrolyte solvation for Li metal batteries cycled at ultra-low temperature
- (2021) John Holoubek et al. Nature Energy
- Establishing the Preferential Adsorption of Anion‐Dominated Solvation Structures in the Electrolytes for High‐Energy‐Density Lithium Metal Batteries
- (2021) Dengji Xiao et al. ADVANCED FUNCTIONAL MATERIALS
- Unravelling the Fast Alkali‐Ion Dynamics in Paramagnetic Battery Materials Combined with NMR and Deep‐Potential Molecular Dynamics Simulation
- (2021) Min Lin et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Electrolyte Structure of Lithium Polysulfides with Anti‐Reductive Solvent Shells for Practical Lithium–Sulfur Batteries
- (2021) Xue-Qiang Zhang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Can Aqueous Zinc–Air Batteries Work at Sub‐Zero Temperatures?
- (2021) Chang-Xin Zhao et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Four Generations of High-Dimensional Neural Network Potentials
- (2021) Jörg Behler CHEMICAL REVIEWS
- Effect of anion identity on ion association and dynamics of sodium ions in non-aqueous glyme based electrolytes—OTf vs TFSI
- (2021) Ke Li et al. JOURNAL OF CHEMICAL PHYSICS
- Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems
- (2021) Lennard Böselt et al. Journal of Chemical Theory and Computation
- Why Lithium Ions Stick to Some Anions and Not Others
- (2021) Tyler K. Lytle et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies
- (2021) Yong Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Ion Association and Electrolyte Structure at Surface Films in Lithium-Ion Batteries
- (2021) Justin R. Pinca et al. Journal of Physical Chemistry C
- Competitive Solvation Enhanced Stability of Lithium Metal Anode in Dual-Salt Electrolyte
- (2021) Simeng Zhang et al. NANO LETTERS
- Ultra-high-voltage Ni-rich layered cathodes in practical Li metal batteries enabled by a sulfonamide-based electrolyte
- (2021) Weijiang Xue et al. Nature Energy
- Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries
- (2021) Tuanan C. Lourenço et al. ACS Applied Energy Materials
- Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Ab Initio Molecular Dynamics Simulations
- (2021) Garvit Agarwal et al. ACS Applied Materials & Interfaces
- Elucidating the Mechanism of Fast Na Storage Kinetics in Ether Electrolytes for Hard Carbon Anodes
- (2021) Ruiqi Dong et al. ADVANCED MATERIALS
- Ultralight Electrolyte for High‐Energy Lithium–Sulfur Pouch Cells
- (2021) Tao Liu et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Regulation of SEI Formation by Anion Receptors to Achieve Ultra‐Stable Lithium‐Metal Batteries
- (2021) Kangsheng Huang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
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- (2021) Markus Meuwly CHEMICAL REVIEWS
- Artificial Intelligence Applied to Battery Research: Hype or Reality?
- (2021) Teo Lombardo et al. CHEMICAL REVIEWS
- Gaussian Process Regression for Materials and Molecules
- (2021) Volker L. Deringer et al. CHEMICAL REVIEWS
- Effect of temperature on concentrated electrolytes for advanced lithium ion batteries
- (2021) Mahesh Mynam et al. JOURNAL OF CHEMICAL PHYSICS
- Solvation shell dynamics explains charge transport characteristics of LIB electrolytes
- (2021) Bharath Ravikumar et al. JOURNAL OF MOLECULAR LIQUIDS
- NaFSI and NaTFSI Solutions in Ether Solvents from Monoglyme to Poly(ethylene oxide)—A Molecular Dynamics Study
- (2021) Piotr Wróbel et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
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- (2021) Ethan P. Kamphaus et al. Journal of Physical Chemistry C
- Universal Machine Learning Interatomic Potentials: Surveying Solid Electrolytes
- (2021) Amir Hajibabaei et al. Journal of Physical Chemistry Letters
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- (2021) Xiaowei Xie et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Transport Phenomena in Low Temperature Lithium-Ion Battery Electrolytes
- (2021) Alexandra J. Ringsby et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Anionic Effect on Enhancing the Stability of a Solid Electrolyte Interphase Film for Lithium Deposition on Graphite
- (2021) Gaojing Yang et al. NANO LETTERS
- Machine-learned potentials for next-generation matter simulations
- (2021) Pascal Friederich et al. NATURE MATERIALS
- 1,3-Dimethyl-2-imidazolidinone: an ideal electrolyte solvent for high-performance Li–O2 battery with pretreated Li anode
- (2021) Zhimei Huang et al. Science Bulletin
- The passivity of lithium electrodes in liquid electrolytes for secondary batteries
- (2021) Xin He et al. Nature Reviews Materials
- Water at charged interfaces
- (2021) Grazia Gonella et al. Nature Reviews Chemistry
- Unveiling the Role of Li + Solvation Structures with Commercial Carbonates in the Formation of Solid Electrolyte Interphase for Lithium Metal Batteries
- (2021) Jian He et al. Small Methods
- Improving Cycle Life through Fast Formation Using a Superconcentrated Phosphonium Based Ionic Liquid Electrolyte for Anode-Free and Lithium Metal Batteries
- (2021) Thushan Pathirana et al. ACS Applied Energy Materials
- Enhanced Sodium Metal/Electrolyte Interface by a Localized High-Concentration Electrolyte for Sodium Metal Batteries: First-Principles Calculations and Experimental Studies
- (2021) Yueda Wang et al. ACS Applied Energy Materials
- Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase
- (2021) Joshua Young et al. Advanced Theory and Simulations
- N,N-Dimethylacetamide-Diluted Nitrate Electrolyte for Aqueous Zn//LiMn2O4 Hybrid Ion Batteries
- (2021) Shigang Chen et al. ACS Applied Materials & Interfaces
- Enabling Magnesium Anodes by Tuning the Electrode/Electrolyte Interfacial Structure
- (2021) Xiaoyu Wen et al. ACS Applied Materials & Interfaces
- An Environmentally Benign Electrolyte for High Energy Lithium Metal Batteries
- (2021) Qian Liu et al. ACS Applied Materials & Interfaces
- Small‐Dipole‐Molecule‐Containing Electrolytes for High‐Voltage Aqueous Rechargeable Batteries
- (2021) Zhaodong Huang et al. ADVANCED MATERIALS
- Stable and Efficient Lithium Metal Anode Cycling through Understanding the Effects of Electrolyte Composition and Electrode Preconditioning
- (2021) Dmitrii Rakov et al. CHEMISTRY OF MATERIALS
- Association–Dissociation Dynamics of Ionic Electrolytes in Low Dielectric Medium
- (2021) Deborin Ghosh et al. JOURNAL OF PHYSICAL CHEMISTRY B
- How Temperature, Pressure, and Salt Concentration Affect Correlations in LiTFSI/EMIM-TFSI Electrolytes: A Molecular Dynamics Study
- (2021) Piotr Kubisiak et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Ion Transport in Super-Concentrated Aqueous Electrolytes for Lithium-Ion Batteries
- (2021) Jonggu Jeon et al. Journal of Physical Chemistry C
- Mechanistic Study of the Li–Air Battery with a Co3O4 Cathode and Dimethyl Sulfoxide Electrolyte
- (2021) Zhen Jiang et al. Journal of Physical Chemistry C
- Synergetic effect of water-in-bisalt electrolyte and hydrogen-bond rich additive improving the performance of aqueous batteries
- (2021) Teshome Assefa Nigatu et al. JOURNAL OF POWER SOURCES
- A Theoretical Model for Computing Freezing Point Depression of Lithium-Ion Battery Electrolytes
- (2021) Julian Self et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Reduction Mechanism of Solid Electrolyte Interphase Formation on Lithium Metal Anode: Fluorine-Rich Electrolyte
- (2021) Yu Wu et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Molecular insight into the structure and dynamics of LiTf2N/deep eutectic solvent: an electrolyte for Li-ion batteries
- (2021) Kishant Kumar et al. MOLECULAR SIMULATION
- Concentration-dependent ion correlations impact the electrochemical behavior of calcium battery electrolytes
- (2021) Nathan T. Hahn et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Solvation sheath reorganization enables divalent metal batteries with fast interfacial charge transfer kinetics
- (2021) Singyuk Hou et al. SCIENCE
- Stable Long Cycling of Small Molecular Organic Acid Electrode Materials Enabled by Nonflammable Eutectic Electrolyte
- (2021) Yihong Liang et al. Small
- Understanding Battery Interfaces by Combined Characterization and Simulation Approaches: Challenges and Perspectives
- (2021) Duncan Atkins et al. Advanced Energy Materials
- In situ formation of circular and branched oligomers in a localized high concentration electrolyte at the lithium-metal solid electrolyte interphase: a hybrid ab initio and reactive molecular dynamics study
- (2021) Yue Liu et al. Journal of Materials Chemistry A
- Inhibiting Dendrite Growth via Regulating the Electrified Interface for Fast-Charging Lithium Metal Anode
- (2021) Xinyang Wang et al. ACS Central Science
- Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and Their Effect on Electrolyte Properties
- (2021) Zhou Yu et al. ACS Energy Letters
- Dynamic Water Promotes Lithium-Ion Transport in Superconcentrated and Eutectic Aqueous Electrolytes
- (2021) Jungyu Kim et al. ACS Energy Letters
- Self-optimizing weak solvation effects achieving faster low-temperature charge transfer kinetics for high-voltage Na3V2(PO4)2F3 cathode
- (2021) Liang Deng et al. Energy Storage Materials
- Asymmetry in the Solvation–Desolvation Resistance for Li Metal Batteries
- (2020) Naoto Tanibata et al. ANALYTICAL CHEMISTRY
- Interfacial design of dendrite-free zinc anodes for aqueous zinc-ion batteries
- (2020) Qi Zhang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Machine Learning for Molecular Simulation
- (2020) Frank Noé et al. Annual Review of Physical Chemistry
- Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
- (2020) Tammie R. Nelson et al. CHEMICAL REVIEWS
- Revisiting LiClO4 as an electrolyte for Li-ion battery: Effect of aggregation behavior on ion-pairing dynamics and conductance
- (2020) Thejus R. Kartha et al. JOURNAL OF MOLECULAR LIQUIDS
- Molecular Structure, Chemical Exchange, and Conductivity Mechanism of High Concentration LiTFSI Electrolytes
- (2020) Susith R. Galle Kankanamge et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Asymmetric Composition of Ionic Aggregates and the Origin of High Correlated Transference Number in Water-in-Salt Electrolytes
- (2020) Zhou Yu et al. Journal of Physical Chemistry Letters
- Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications
- (2020) Julian Self et al. Journal of Physical Chemistry Letters
- Quantum Chemistry in the Age of Machine Learning
- (2020) Pavlo O. Dral Journal of Physical Chemistry Letters
- Improved protein structure prediction using potentials from deep learning
- (2020) Andrew W. Senior et al. NATURE
- Closed-loop optimization of fast-charging protocols for batteries with machine learning
- (2020) Peter M. Attia et al. NATURE
- Real-time mass spectrometric characterization of the solid–electrolyte interphase of a lithium-ion battery
- (2020) Yufan Zhou et al. Nature Nanotechnology
- The Failure of Solid Electrolyte Interphase on Li Metal Anode: Structural Uniformity or Mechanical Strength?
- (2020) Xin Shen et al. Advanced Energy Materials
- Countersolvent Electrolytes for Lithium‐Metal Batteries
- (2020) Nan Piao et al. Advanced Energy Materials
- An Anion‐Tuned Solid Electrolyte Interphase with Fast Ion Transfer Kinetics for Stable Lithium Anodes
- (2020) Zhenxing Wang et al. Advanced Energy Materials
- Design strategies for nonaqueous multivalent-ion and monovalent-ion battery anodes
- (2020) Matthew Li et al. Nature Reviews Materials
- Toward Critical Electrode/Electrolyte Interfaces in Rechargeable Batteries
- (2020) Chong Yan et al. ADVANCED FUNCTIONAL MATERIALS
- Analyzing Energy Materials by Cryogenic Electron Microscopy
- (2020) Xiao-Chuan Ren et al. ADVANCED MATERIALS
- Review of Emerging Potassium-Sulfur Batteries
- (2020) Jia Ding et al. ADVANCED MATERIALS
- Synergistic Dual‐Additives Electrolyte enables Practical Lithium Metal Batteries
- (2020) Siyuan Li et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Fluorinated Aromatic Diluent for High‐Performance Lithium Metal Batteries
- (2020) Dong-Joo Yoo et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Understanding High‐Rate K + ‐Solvent Co‐Intercalation in Natural Graphite for Potassium‐Ion Batteries
- (2020) Lin Li et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Effects of Solid Electrolyte Interphase Components on the Reduction of LiFSI over Lithium Metal
- (2020) Ethan P. Kamphaus et al. CHEMPHYSCHEM
- Effect of Clusters on [Li] Solvation and Transport in Mixed Organic Compound/Ionic Liquid Electrolytes under External Electric Fields
- (2020) Xin Tan et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Theoretical analysis of electrode-dependent interfacial structures on hydrate-melt electrolytes
- (2020) Norio Takenaka et al. JOURNAL OF CHEMICAL PHYSICS
- Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches
- (2020) Hendrik H. Heenen et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids
- (2020) Víctor Gómez-González et al. JOURNAL OF MOLECULAR LIQUIDS
- Simulations of dielectric constants and viscosities of organic electrolytes by quantum mechanics and molecular dynamics
- (2020) Toru Yamaguchi et al. JOURNAL OF MOLECULAR LIQUIDS
- Reductive Decomposition of Solvents and Additives toward Solid-Electrolyte Interphase Formation in Lithium-Ion Battery
- (2020) Yamin Wang et al. Journal of Physical Chemistry C
- Critical Role of Anion–Solvent Interactions for Dynamics of Solvent-in-Salt Solutions
- (2020) Ivan Popov et al. Journal of Physical Chemistry C
- Theoretical Insights into Solid Electrolyte Interphase Formation in an Al Anode Dual-Ion Battery
- (2020) Sandeep Das et al. Journal of Physical Chemistry C
- Ester-Based Electrolytes for Fast Charging of Energy Dense Lithium-Ion Batteries
- (2020) Eric R. Logan et al. Journal of Physical Chemistry C
- A New Class of Ionically Conducting Fluorinated Ether Electrolytes with High Electrochemical Stability
- (2020) Chibueze V. Amanchukwu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Revisiting the Atomistic Structures at the Interface of Au(111) Electrode–Sulfuric Acid Solution
- (2020) Yuan Fang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electrolyte design for Li metal-free Li batteries
- (2020) Ji Chen et al. Materials Today
- Engineering high-energy-density sodium battery anodes for improved cycling with superconcentrated ionic-liquid electrolytes
- (2020) Dmitrii A. Rakov et al. NATURE MATERIALS
- Electrolyte design for LiF-rich solid–electrolyte interfaces to enable high-performance microsized alloy anodes for batteries
- (2020) Ji Chen et al. Nature Energy
- Functional Localized High-Concentration Ether-Based Electrolyte for Stabilizing High-Voltage Lithium-Metal Battery
- (2020) Shuangshuang Lin et al. ACS Applied Materials & Interfaces
- Interfaces and Interphases in All-Solid-State Batteries with Inorganic Solid Electrolytes
- (2020) Abhik Banerjee et al. CHEMICAL REVIEWS
- Localized High Concentration Electrolytes for High Voltage Lithium–Metal Batteries: Correlation between the Electrolyte Composition and Its Reductive/Oxidative Stability
- (2020) Saul Perez Beltran et al. CHEMISTRY OF MATERIALS
- A novel approach to ligand-exchange rates applied to lithium-ion battery and sodium-ion battery electrolytes
- (2020) Gustav Åvall et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study
- (2020) Hasty Haghkhah et al. JOURNAL OF MOLECULAR MODELING
- Impact of Anion Asymmetry on Local Structure and Supercooling Behavior of Water-in-Salt Electrolytes
- (2020) David Reber et al. Journal of Physical Chemistry Letters
- Fluorinated co-solvent promises Li-S batteries under lean-electrolyte conditions
- (2020) Woochul Shin et al. Materials Today
- Lithium Difluorophosphate‐Based Dual‐Salt Low Concentration Electrolytes for Lithium Metal Batteries
- (2020) Hao Zheng et al. Advanced Energy Materials
- Strategies for Dendrite‐Free Anode in Aqueous Rechargeable Zinc Ion Batteries
- (2020) Ziyi Cao et al. Advanced Energy Materials
- Ultrafast ion transport at a cathode–electrolyte interface and its strong dependence on salt solvation
- (2020) Bohua Wen et al. Nature Energy
- Current status and future directions of multivalent metal-ion batteries
- (2020) Yanliang Liang et al. Nature Energy
- Molecular design for electrolyte solvents enabling energy-dense and long-cycling lithium metal batteries
- (2020) Zhiao Yu et al. Nature Energy
- Ion-Solvent Chemistry-Inspired Cation-Additive Strategy to Stabilize Electrolytes for Sodium-Metal Batteries
- (2020) Xiang Chen et al. Chem
- Stability of Boronium Cation-Based Ionic Liquid Electrolytes on the Li Metal Anode Surface
- (2020) Jonathan Clarke-Hannaford et al. ACS Applied Energy Materials
- The Influence of Ether Solvent and Anion Coordination on Electrochemical Behavior in Calcium Battery Electrolytes
- (2020) Nathan T. Hahn et al. ACS Applied Energy Materials
- Atomic Insights into the Fundamental Interactions in Lithium Battery Electrolytes
- (2020) Xiang Chen et al. ACCOUNTS OF CHEMICAL RESEARCH
- An “Ether‐In‐Water” Electrolyte Boosts Stable Interfacial Chemistry for Aqueous Lithium‐Ion Batteries
- (2020) Yanxin Shang et al. ADVANCED MATERIALS
- Regulating Interfacial Chemistry in Lithium‐Ion Batteries by a Weakly‐Solvating Electrolyte
- (2020) Yu-Xing Yao et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Lithium Nitrate Regulated Sulfone Electrolytes for Lithium Metal Batteries
- (2020) Jiale Fu et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study
- (2020) Tuanan C. Lourenço et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Calculated Reduction Potentials of Electrolyte Species in Lithium–Sulfur Batteries
- (2020) Jaebeom Han et al. Journal of Physical Chemistry C
- Intercalation of Lithium into Graphite: Insights from First-Principles Simulations
- (2020) Tuan Anh Pham et al. Journal of Physical Chemistry C
- Elucidating the Improved Electrolyte Stability with Novel Benzimidazole Salt on the Li Anode Surface: Insights into Interfacial Reactions
- (2020) Santhanamoorthi Nachimuthu et al. Journal of Physical Chemistry C
- Ion Solvation Engineering: How to Manipulate the Multiplicity of the Coordination Environment of Multivalent Ions
- (2020) Artem Baskin et al. Journal of Physical Chemistry Letters
- Effects of charged interfaces on electrolyte decomposition at the lithium metal anode
- (2020) Luis E. Camacho-Forero et al. JOURNAL OF POWER SOURCES
- Boosting the Optimization of Lithium Metal Batteries by Molecular Dynamics Simulations: A Perspective
- (2020) Yawen Sun et al. Advanced Energy Materials
- Review of Emerging Concepts in SEI Analysis and Artificial SEI Membranes for Lithium, Sodium, and Potassium Metal Battery Anodes
- (2020) Wei Liu et al. Advanced Energy Materials
- Electrolytes enriched by potassium perfluorinated sulfonates for lithium metal batteries
- (2020) Shihan Qi et al. Science Bulletin
- Unveiling the Stable Nature of the Solid Electrolyte Interphase between Lithium Metal and LiPON via Cryogenic Electron Microscopy
- (2020) Diyi Cheng et al. Joule
- Machine learning assisted materials design and discovery for rechargeable batteries
- (2020) Yue Liu et al. Energy Storage Materials
- Phosphonium Bromides Regulating Solid Electrolyte Interphase Components and Optimizing Solvation Sheath Structure for Suppressing Lithium Dendrite Growth
- (2020) Shihan Qi et al. ADVANCED FUNCTIONAL MATERIALS
- An Inorganic‐Rich Solid Electrolyte Interphase for Advanced Lithium‐Metal Batteries in Carbonate Electrolytes
- (2020) Sufu Liu et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- First-principles molecular dynamics study for S−O bond dissociation of sulfolane on Li-metal negative electrode
- (2020) Tomoaki Kaneko et al. CHEMICAL PHYSICS LETTERS
- Design Strategies of Safe Electrolytes for Preventing Thermal Runaway in Lithium Ion Batteries
- (2020) Xiaolu Tian et al. CHEMISTRY OF MATERIALS
- Diffusion of ions and solvent in propylene carbonate solutions for lithium-ion battery applications
- (2020) Argyrios V. Karatrantos et al. JOURNAL OF MOLECULAR LIQUIDS
- Mechanistic Insight on the Formation of a Solid Electrolyte Interphase (SEI) by an Acetonitrile-Based Superconcentrated [Li][TFSI] Electrolyte near Lithium Metal
- (2020) Harender S. Dhattarwal et al. Journal of Physical Chemistry C
- Nonfluorinated Ionic Liquid Electrolytes for Lithium Metal Batteries: Ionic Conduction, Electrochemistry, and Interphase Formation
- (2020) Niyousha Karimi et al. Advanced Energy Materials
- Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
- (2020) Amine Bouibes et al. Scientific Reports
- Ionic conductance and viscous drag in water-in-salt electrolytes for lithium and sodium ion batteries and supercapacitors
- (2020) Thejus R. Kartha et al. Materials Today Communications
- 86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
- (2020) Denghui Lu et al. COMPUTER PHYSICS COMMUNICATIONS
- Polysulfide reduction and Li2S phase formation in the presence of lithium metal and solid electrolyte interphase layer
- (2020) Ethan P. Kamphaus et al. JOURNAL OF POWER SOURCES
- Regulating Anions in the Solvation Sheath of Lithium Ions for Stable Lithium Metal Batteries
- (2019) Xue-Qiang Zhang et al. ACS Energy Letters
- Recent Advances in Energy Chemistry between Solid-State Electrolyte and Safe Lithium-Metal Anodes
- (2019) Xin-Bing Cheng et al. Chem
- Advances and issues in developing salt-concentrated battery electrolytes
- (2019) Yuki Yamada et al. Nature Energy
- High-Fluorinated Electrolytes for Li-S Batteries
- (2019) Jing Zheng et al. Advanced Energy Materials
- Molecular dynamics study of propylene carbonate based concentrated electrolyte solutions for lithium ion batteries
- (2019) Mahesh Mynam et al. JOURNAL OF MOLECULAR LIQUIDS
- Effect of the dielectric constant of a liquid electrolyte on lithium metal anodes
- (2019) Ju Young Kim et al. ELECTROCHIMICA ACTA
- Effects of Dimethyl Disulfide Cosolvent on Li–S Battery Chemistry and Performance
- (2019) Ethan P. Kamphaus et al. CHEMISTRY OF MATERIALS
- Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane
- (2019) Amity Andersen et al. CHEMISTRY OF MATERIALS
- Molecular Dynamics Simulations of Membrane Permeability
- (2019) Richard M. Venable et al. CHEMICAL REVIEWS
- Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
- (2019) Dmitry Bedrov et al. CHEMICAL REVIEWS
- Sodium Metal Anodes: Emerging Solutions to Dendrite Growth
- (2019) Byeongyong Lee et al. CHEMICAL REVIEWS
- Structural and Transport Properties of Li/S Battery Electrolytes: Role of the Polysulfide Species
- (2019) Chanbum Park et al. Journal of Physical Chemistry C
- Influence of Electrolyte Composition on the Electrochemical Reaction Mechanism of Bismuth Fluoride Electrode in Fluoride Shuttle Battery
- (2019) Hiroaki Konishi et al. Journal of Physical Chemistry C
- Hybrid Quantum-Classical Simulation of Li Ion Dynamics and the Decomposition Reaction of Electrolyte Liquid at a Negative-Electrode/Electrolyte Interface
- (2019) Nobuko Ohba et al. Journal of Physical Chemistry C
- General Trend of a Negative Li Effective Charge in Ionic Liquid Electrolytes
- (2019) Nicola Molinari et al. Journal of Physical Chemistry Letters
- Probing Electric Double Layer Composition via in-Situ Vibrational Spectroscopy and Molecular Simulations
- (2019) Jonathan H. Raberg et al. Journal of Physical Chemistry Letters
- In situ probing electrified interfacial water structures at atomically flat surfaces
- (2019) Chao-Yu Li et al. NATURE MATERIALS
- Correlations from Ion Pairing and the Nernst-Einstein Equation
- (2019) Arthur France-Lanord et al. PHYSICAL REVIEW LETTERS
- Machine Learning of Coarse-Grained Molecular Dynamics Force Fields
- (2019) Jiang Wang et al. ACS Central Science
- Key Scientific Issues in Formulating Blended Lithium Salts Electrolyte for Lithium Batteries
- (2019) Gaojie Xu et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations
- (2019) Boris V. Merinov et al. Journal of Physical Chemistry Letters
- Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries
- (2019) Kara D. Fong et al. ACS Central Science
- Long cycle life and dendrite-free lithium morphology in anode-free lithium pouch cells enabled by a dual-salt liquid electrolyte
- (2019) Rochelle Weber et al. Nature Energy
- Role of Inorganic Surface Layer on Solid Electrolyte Interphase Evolution at Li-Metal Anodes
- (2019) Ethan P. Kamphaus et al. ACS Applied Materials & Interfaces
- Rechargeable Magnesium–Sulfur Battery Technology: State of the Art and Key Challenges
- (2019) Peiwen Wang et al. ADVANCED FUNCTIONAL MATERIALS
- Machine Learning Interatomic Potentials as Emerging Tools for Materials Science
- (2019) Volker L. Deringer et al. ADVANCED MATERIALS
- Self-assembled nanostructures in ionic liquids facilitate charge storage at electrified interfaces
- (2019) Xianwen Mao et al. NATURE MATERIALS
- Fundamentals of inorganic solid-state electrolytes for batteries
- (2019) Theodosios Famprikis et al. NATURE MATERIALS
- Double Layer of Pt(111)-Aqueous Electrolyte Interface: Potential of Zero Charge and Anomalous Gouy-Chapman Screening
- (2019) Kasinath Ojha et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Molecular Dynamics of Graphene–Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion
- (2019) Jan Dočkal et al. Journal of Physical Chemistry C
- Unsupervised discovery of solid-state lithium ion conductors
- (2019) Ying Zhang et al. Nature Communications
- The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation
- (2019) Tingzheng Hou et al. Nano Energy
- Transport in Superconcentrated LiPF6 and LiBF4/Propylene Carbonate Electrolytes
- (2019) Julian Self et al. ACS Energy Letters
- All-temperature batteries enabled by fluorinated electrolytes with non-polar solvents
- (2019) Xiulin Fan et al. Nature Energy
- Molecular dynamics investigation of electric field altered behavior of lithium ion battery electrolytes
- (2019) Bharath Ravikumar et al. JOURNAL OF MOLECULAR LIQUIDS
- Molecular Dynamics Investigation of Correlations in Ion Transport in MeTFSI/EMIM–TFSI (Me = Li, Na) Electrolytes
- (2019) Piotr Kubisiak et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Multifunctional Additives Improve the Electrolyte Properties of Magnesium Borohydride Toward Magnesium–Sulfur Batteries
- (2018) Huimin Xu et al. ACS Applied Materials & Interfaces
- High-Voltage Lithium-Metal Batteries Enabled by Localized High-Concentration Electrolytes
- (2018) Shuru Chen et al. ADVANCED MATERIALS
- Highly Stable Lithium Metal Batteries Enabled by Regulating the Solvation of Lithium Ions in Nonaqueous Electrolytes
- (2018) Xue-Qiang Zhang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Electrolyte additives for lithium metal anodes and rechargeable lithium metal batteries: progresses and perspectives
- (2018) Heng Zhang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Towards K-Ion and Na-Ion Batteries as “Beyond Li-Ion”
- (2018) Kei Kubota et al. CHEMICAL RECORD
- Ab Initio Nonadiabatic Quantum Molecular Dynamics
- (2018) Basile F. E. Curchod et al. CHEMICAL REVIEWS
- Molecular Dynamics Analysis of Charge Transport in Ionic-Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations
- (2018) José Manuel Vicent-Luna et al. CHEMPHYSCHEM
- DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
- (2018) Han Wang et al. COMPUTER PHYSICS COMMUNICATIONS
- The nanoscale structure of the electrolyte–metal oxide interface
- (2018) Hans-Georg Steinrück et al. Energy & Environmental Science
- Revisiting imidazolium based ionic liquids: Effect of the conformation bias of the [NTf2] anion studied by molecular dynamics simulations
- (2018) Jan Neumann et al. JOURNAL OF CHEMICAL PHYSICS
- Hydration and dehydration of monovalent cations near an electrode surface
- (2018) Kenji Kiyohara et al. JOURNAL OF CHEMICAL PHYSICS
- The Interplay between Salt Association and the Dielectric Properties of Low Permittivity Electrolytes: The Case of LiPF6 and LiAsF6 in Dimethyl Carbonate
- (2018) Julian Self et al. Journal of Physical Chemistry C
- 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
- Solvation of Mg2+ Ions in Mg(TFSI)2–Dimethoxyethane Electrolytes—A View from Molecular Dynamics Simulations
- (2018) Piotr Kubisiak et al. Journal of Physical Chemistry C
- Ethylene Carbonate-Based Electrolyte Decomposition and Solid–Electrolyte Interphase Formation on Ca Metal Anodes
- (2018) Joshua Young et al. Journal of Physical Chemistry Letters
- A carbonate-free, sulfone-based electrolyte for high-voltage Li-ion batteries
- (2018) Judith Alvarado et al. Materials Today
- Fluoroethylene Carbonate as a Directing Agent in Amorphous Silicon Anodes: Electrolyte Interface Structure Probed by Sum Frequency Vibrational Spectroscopy and Ab Initio Molecular Dynamics
- (2018) Yonatan Horowitz et al. NANO LETTERS
- Highly reversible zinc metal anode for aqueous batteries
- (2018) Fei Wang et al. NATURE MATERIALS
- Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics
- (2018) Tsukuru Ohwaki et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- First-principles calculations of oxidation potentials of electrolytes in lithium–sulfur batteries and their variations with changes in environment
- (2018) Jaebeom Han et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics
- (2018) Linfeng Zhang et al. PHYSICAL REVIEW LETTERS
- Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review
- (2018) Nav Nidhi Rajput et al. Topics in Current Chemistry
- Extremely Stable Sodium Metal Batteries Enabled by Localized High-Concentration Electrolytes
- (2018) Jianming Zheng et al. ACS Energy Letters
- New Insights on Graphite Anode Stability in Rechargeable Batteries: Li Ion Coordination Structures Prevail over Solid Electrolyte Interphases
- (2018) Jun Ming et al. ACS Energy Letters
- Localized High-Concentration Sulfone Electrolytes for High-Efficiency Lithium-Metal Batteries
- (2018) Xiaodi Ren et al. Chem
- Stabilizing electrochemical interfaces in viscoelastic liquid electrolytes
- (2018) Shuya Wei et al. Science Advances
- Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries
- (2018) Aiping Wang 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
- Solvate Ionic Liquids at Electrified Interfaces
- (2018) Zhou Yu et al. ACS Applied Materials & Interfaces
- Recent developments and insights into the understanding of Na metal anodes for Na-metal batteries
- (2018) Yang Zhao et al. Energy & Environmental Science
- Polarizable Molecular Dynamics and Experiments of 1,2-Dimethoxyethane Electrolytes with Lithium and Sodium Salts: Structure and Transport Properties
- (2018) Thilanga P. Liyana-Arachchi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Insights into the Structure and Transport of the Lithium, Sodium, Magnesium, and Zinc Bis(trifluoromethansulfonyl)imide Salts in Ionic Liquids
- (2018) Oleg Borodin et al. Journal of Physical Chemistry C
- Ionic Conduction and Solution Structure in LiPF6 and LiBF4 Propylene Carbonate Electrolytes
- (2018) Sunwook Hwang et al. Journal of Physical Chemistry C
- Cryo-STEM mapping of solid–liquid interfaces and dendrites in lithium-metal batteries
- (2018) Michael J. Zachman et al. NATURE
- Inverse molecular design using machine learning: Generative models for matter engineering
- (2018) Benjamin Sanchez-Lengeling et al. SCIENCE
- Solubility-mediated sustained release enabling nitrate additive in carbonate electrolytes for stable lithium metal anode
- (2018) Yayuan Liu et al. Nature Communications
- Recent advances in effective protection of sodium metal anode
- (2018) Linlin Fan et al. Nano Energy
- Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Suppression of Dendrite Formation in Lithium Metal Anodes
- (2018) Zeeshan Ahmad et al. ACS Central Science
- The Origin of the Reduced Reductive Stability of Ion-Solvent Complexes on Alkali and Alkaline Earth Metal Anodes
- (2018) Xiang Chen et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Before Li Ion Batteries
- (2018) Martin Winter et al. CHEMICAL REVIEWS
- Machine Learning-Assisted Discovery of Solid Li-Ion Conducting Materials
- (2018) Austin D. Sendek et al. CHEMISTRY OF MATERIALS
- Direct Evidence for Li Ion Hopping Conduction in Highly Concentrated Sulfolane-Based Liquid Electrolytes
- (2018) Kaoru Dokko et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- Mechanism behind the Unusually High Conductivities of High Concentrated Sodium Ion Glyme-Based Electrolytes
- (2018) Susith R. Galle Kankanamge et al. Journal of Physical Chemistry C
- The Fate of Water at the Electrochemical Interfaces: Electrochemical Behavior of Free Water Versus Coordinating Water
- (2018) Nicolas Dubouis et al. Journal of Physical Chemistry Letters
- Nanometric Water Channels in Water-in-Salt Lithium Ion Battery Electrolyte
- (2018) Joonhyung Lim et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells
- (2018) Victoria K. Davis et al. SCIENCE
- Machine Learning a General-Purpose Interatomic Potential for Silicon
- (2018) Albert P. Bartók et al. Physical Review X
- Alkali Metal Anodes for Rechargeable Batteries
- (2018) Hua Wang et al. Chem
- Upgrading traditional liquid electrolyte via in situ gelation for future lithium metal batteries
- (2018) Feng-Quan Liu et al. Science Advances
- Computational and experimental characterization of a pyrrolidinium-based ionic liquid for electrolyte applications
- (2017) Hedieh Torabifard et al. JOURNAL OF CHEMICAL PHYSICS
- Ion aggregation in high salt solutions. VII. The effect of cations on the structures of ion aggregates and water hydrogen-bonding network
- (2017) Jun-Ho Choi et al. JOURNAL OF CHEMICAL PHYSICS
- Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations
- (2017) Brian Doherty et al. Journal of Chemical Theory and Computation
- Concentration-dependent structure and dynamics of aqueous LiCl solutions: A molecular dynamics study
- (2017) Saurav Prasad et al. JOURNAL OF MOLECULAR LIQUIDS
- Complex Ion Dynamics in Carbonate Lithium-Ion Battery Electrolytes
- (2017) Mitchell T. Ong et al. Journal of Physical Chemistry C
- First-Principles Investigation of Lithium Polysulfide Structure and Behavior in Solution
- (2017) Ethan P. Kamphaus et al. Journal of Physical Chemistry C
- Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations
- (2017) Victor Ponce et al. Journal of Physical Chemistry C
- Solvation and Dynamics of Sodium and Potassium in Ethylene Carbonate from ab Initio Molecular Dynamics Simulations
- (2017) Tuan Anh Pham et al. Journal of Physical Chemistry C
- Long-Range Ion-Ordering in Salt-Concentrated Lithium-Ion Battery Electrolytes: A Combined High-Energy X-ray Total Scattering and Molecular Dynamics Simulation Study
- (2017) Kenta Fujii et al. Journal of Physical Chemistry C
- Electrode/Electrolyte Interface in the Li–O2 Battery: Insight from Molecular Dynamics Study
- (2017) Artem V. Sergeev et al. Journal of Physical Chemistry C
- Decomposition of Ionic Liquids at Lithium Interfaces. 1. Ab Initio Molecular Dynamics Simulations
- (2017) Handan Yildirim 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
- Reduction of Electrolyte Components on a Coated Si Anode of Lithium-Ion Batteries
- (2017) Jose L. Gomez-Ballesteros et al. Journal of Physical Chemistry Letters
- Ramifications of Water-in-Salt Interfacial Structure at Charged Electrodes for Electrolyte Electrochemical Stability
- (2017) Jenel Vatamanu et al. Journal of Physical Chemistry Letters
- Proton-Transfer Mechanisms at the Water–ZnO Interface: The Role of Presolvation
- (2017) Vanessa Quaranta et al. Journal of Physical Chemistry Letters
- Dynamics of the Lithiation and Sodiation of Silicon Allotropes: From the Bulk to the Surface
- (2017) Asma Marzouk et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- On the application of constant electrode potential simulation techniques in atomistic modelling of electric double layers
- (2017) Jenel Vatamanu et al. MOLECULAR SIMULATION
- New Insights on the Structure of Electrochemically Deposited Lithium Metal and Its Solid Electrolyte Interphases via Cryogenic TEM
- (2017) Xuefeng Wang et al. NANO LETTERS
- The path towards sustainable energy
- (2017) Steven Chu et al. NATURE MATERIALS
- Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization
- (2017) Th. Dhileep N. Reddy et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Elucidating electrolyte decomposition under electron-rich environments at the lithium-metal anode
- (2017) Luis E. Camacho-Forero et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics
- (2017) Jiabo Le et al. PHYSICAL REVIEW LETTERS
- Unique aqueous Li-ion/sulfur chemistry with high energy density and reversibility
- (2017) Chongyin Yang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Atomic structure of sensitive battery materials and interfaces revealed by cryo–electron microscopy
- (2017) Yuzhang Li et al. SCIENCE
- Liquefied gas electrolytes for electrochemical energy storage devices
- (2017) Cyrus S. Rustomji et al. SCIENCE
- “Water-in-Salt” Electrolyte Makes Aqueous Sodium-Ion Battery Safe, Green, and Long-Lasting
- (2017) Liumin Suo et al. Advanced Energy Materials
- Exploiting Lithium-Ether Co-Intercalation in Graphite for High-Power Lithium-Ion Batteries
- (2017) Haegyeom Kim et al. Advanced Energy Materials
- Influence of Dielectric Constant on Ionic Transport in Polyether-Based Electrolytes
- (2017) Bill K. Wheatle et al. ACS Macro Letters
- Research Progress towards Understanding the Unique Interfaces between Concentrated Electrolytes and Electrodes for Energy Storage Applications
- (2017) Jianming Zheng et al. Advanced Science
- Lithium battery chemistries enabled by solid-state electrolytes
- (2017) Arumugam Manthiram et al. Nature Reviews Materials
- 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
- Effect of Hydrofluoroether Cosolvent Addition on Li Solvation in Acetonitrile-Based Solvate Electrolytes and Its Influence on S Reduction in a Li–S Battery
- (2016) Kimberly A. See et al. ACS Applied Materials & Interfaces
- Li2S Film Formation on Lithium Anode Surface of Li–S batteries
- (2016) Zhixiao Liu et al. ACS Applied Materials & Interfaces
- Advanced High-Voltage Aqueous Lithium-Ion Battery Enabled by “Water-in-Bisalt” Electrolyte
- (2016) Liumin Suo et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Concentrated Electrolyte for the Sodium-Oxygen Battery: Solvation Structure and Improved Cycle Life
- (2016) Mingfu He et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Interplay of G Protein-Coupled Receptors with the Membrane: Insights from Supra-Atomic Coarse Grain Molecular Dynamics Simulations
- (2016) Xavier Periole CHEMICAL REVIEWS
- Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
- (2016) Gabriele C. Sosso et al. CHEMICAL REVIEWS
- Evaluating the Free Energies of Solvation and Electronic Structures of Lithium-Ion Battery Electrolytes
- (2016) Mehdi Shakourian-Fard et al. CHEMPHYSCHEM
- An Electrolyte for Reversible Cycling of Sodium Metal and Intercalation Compounds
- (2016) Lukas Schafzahl et al. ChemSusChem
- Multi-scale computation methods: Their applications in lithium-ion battery research and development
- (2016) Siqi Shi et al. Chinese Physics B
- An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2
- (2016) Nongnuch Artrith et al. COMPUTATIONAL MATERIALS SCIENCE
- Amp : A modular approach to machine learning in atomistic simulations
- (2016) Alireza Khorshidi et al. COMPUTER PHYSICS COMMUNICATIONS
- Perspective: Machine learning potentials for atomistic simulations
- (2016) Jörg Behler JOURNAL OF CHEMICAL PHYSICS
- COMPASS II: extended coverage for polymer and drug-like molecule databases
- (2016) Huai Sun et al. JOURNAL OF MOLECULAR MODELING
- Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI)2 in Diglyme: Implications for Multivalent Electrolytes
- (2016) Artem Baskin et al. Journal of Physical Chemistry C
- Solvation Structure and Concentration in Glyme-Based Sodium Electrolytes: A Combined Spectroscopic and Computational Study
- (2016) Jessica Wahlers et al. Journal of Physical Chemistry C
- [Py1,4]FSI-NaFSI-Based Ionic Liquid Electrolyte for Sodium Batteries: Na+ Solvation and Interfacial Nanostructure on Au(111)
- (2016) Timo Carstens et al. Journal of Physical Chemistry C
- Effects of High and Low Salt Concentration in Electrolytes at Lithium–Metal Anode Surfaces
- (2016) Luis E. Camacho-Forero et al. Journal of Physical Chemistry C
- 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
- Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics
- (2016) Narendra Kumar et al. Journal of Physical Chemistry C
- Unusual Li-Ion Transfer Mechanism in Liquid Electrolytes: A First-Principles Study
- (2016) Zhen-Kun Tang et al. Journal of Physical Chemistry Letters
- Concentration-Dependent Proton Transfer Mechanisms in Aqueous NaOH Solutions: From Acceptor-Driven to Donor-Driven and Back
- (2016) Matti Hellström et al. Journal of Physical Chemistry Letters
- Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials
- (2016) Alexander V. Shapeev MULTISCALE MODELING & SIMULATION
- Dynamic formation of a solid-liquid electrolyte interphase and its consequences for hybrid-battery concepts
- (2016) Martin R. Busche et al. Nature Chemistry
- Effects of carbon surface topography on the electrode/electrolyte interface structure and relevance to Li–air batteries
- (2016) S. V. Pavlov et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Structure and Li+ ion transport in a mixed carbonate/LiPF6 electrolyte near graphite electrode surfaces: a molecular dynamics study
- (2016) Mathew J. Boyer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Combined NMR and molecular dynamics modeling study of transport properties in sulfonamide based deep eutectic lithium electrolytes: LiTFSI based binary systems
- (2016) Allen D. Pauric et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A comparative AFM study of the interfacial nanostructure in imidazolium or pyrrolidinium ionic liquid electrolytes for zinc electrochemical systems
- (2016) Srđan Begić et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- Molecular origin of high free energy barriers for alkali metal ion transfer through ionic liquid–graphene electrode interfaces
- (2016) Vladislav Ivaništšev et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Enabling room temperature sodium metal batteries
- (2016) Ruiguo Cao et al. Nano Energy
- Effect of Hexafluorophosphate and Fluoroethylene Carbonate on Electrochemical Performance and the Surface Layer of Hard Carbon for Sodium-Ion Batteries
- (2016) Mouad Dahbi et al. ChemElectroChem
- Modeling solid-electrolyte interfacial phenomena in silicon anodes
- (2016) FA Soto et al. Current Opinion in Chemical Engineering
- Hydrate-melt electrolytes for high-energy-density aqueous batteries
- (2016) Yuki Yamada et al. Nature Energy
- Potential-Dependent Adlayer Structure and Dynamics at the Ionic Liquid/Au(111) Interface: A Molecular-Scale In Situ Video-STM Study
- (2015) Rui Wen et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
- (2015) Elizabeth Brunk et al. CHEMICAL REVIEWS
- Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries
- (2015) Fernando A. Soto et al. CHEMISTRY OF MATERIALS
- Lithium salts for advanced lithium batteries: Li–metal, Li–O2, and Li–S
- (2015) Reza Younesi et al. Energy & Environmental Science
- Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships
- (2015) Junshui Ma et al. Journal of Chemical Information and Modeling
- Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
- (2015) A.P. Thompson et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane
- (2015) Vitaly Chaban JOURNAL OF MOLECULAR MODELING
- Boron based fluoride anion receptors: Electrochemical and sensory applications
- (2015) V. Prakash Reddy et al. JOURNAL OF ORGANOMETALLIC CHEMISTRY
- Effect of Organic Solvents on Li+ Ion Solvation and Transport in Ionic Liquid Electrolytes: A Molecular Dynamics Simulation Study
- (2015) Zhe Li et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics
- (2015) Mitchell T. Ong 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
- Anion Solvation in Carbonate-Based Electrolytes
- (2015) Arthur von Wald Cresce 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
- Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries
- (2015) Luis E. Camacho-Forero et al. Journal of Physical Chemistry C
- Effects of Solute–Solvent Hydrogen Bonding on Nonaqueous Electrolyte Structure
- (2015) Kjell W. Schroder et al. Journal of Physical Chemistry Letters
- Electrode–Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights
- (2015) Magali Gauthier et al. Journal of Physical Chemistry Letters
- Density Functional Theory and Conductivity Studies of Boron-Based Anion Receptors
- (2015) K. Leung et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Review—Superconcentrated Electrolytes for Lithium Batteries
- (2015) Yuki Yamada et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Learning scheme to predict atomic forces and accelerate materials simulations
- (2015) V. Botu et al. PHYSICAL REVIEW B
- Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li–O2battery capacity
- (2015) Colin M. Burke et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- "Water-in-salt" electrolyte enables high-voltage aqueous lithium-ion chemistries
- (2015) L. Suo et al. SCIENCE
- Stable silicon-ionic liquid interface for next-generation lithium-ion batteries
- (2015) Daniela Molina Piper et al. Nature Communications
- High rate and stable cycling of lithium metal anode
- (2015) Jiangfeng Qian et al. Nature Communications
- Controlling SEI Formation on SnSb-Porous Carbon Nanofibers for Improved Na Ion Storage
- (2014) Liwen Ji et al. ADVANCED MATERIALS
- Extending the shell-isolated nanoparticle-enhanced Raman spectroscopy approach to interfacial ionic liquids at single crystal electrode surfaces
- (2014) Meng Zhang et al. CHEMICAL COMMUNICATIONS
- Electrolytes and Interphases in Li-Ion Batteries and Beyond
- (2014) Kang Xu CHEMICAL REVIEWS
- Alloy Negative Electrodes for Li-Ion Batteries
- (2014) M. N. Obrovac et al. CHEMICAL REVIEWS
- Ion aggregation in high salt solutions: Ion network versus ion cluster
- (2014) Seongheun Kim 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
- The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations
- (2014) Hari S. Muddana et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Measurements of the potential of zero charge in room temperature ionic liquids at Ag electrode by surface-enhanced Raman spectroscopy
- (2014) Yan Liu et al. JOURNAL OF ELECTROANALYTICAL CHEMISTRY
- 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
- Chelate Effects in Glyme/Lithium Bis(trifluoromethanesulfonyl)amide Solvate Ionic Liquids. I. Stability of Solvate Cations and Correlation with Electrolyte Properties
- (2014) Ce Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Resolving Fine Structures of the Electric Double Layer of Electrochemical Interfaces in Ionic Liquids with an AFM Tip Modification Strategy
- (2014) Yun-Xin Zhong et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Lithium-Ion Transfer at the Interface between High Potential Negative Electrodes and Ionic Liquids
- (2014) Yuya Ishihara et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Electrolyte Solvation and Ionic Association
- (2014) Sang-Don Han et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- 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
- Reduction mechanisms of additives on Si anodes of Li-ion batteries
- (2014) Julibeth M. Martínez de la Hoz et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Solvation structure and energetics of electrolytes for multivalent energy storage
- (2014) Saul H. Lapidus et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Effects of surface wettability and liquid viscosity on the dynamic wetting of individual drops
- (2014) Longquan Chen et al. PHYSICAL REVIEW E
- Kinetics of Lithium-Ion Transfer at the Interface between Li4Ti5O12 Thin Films and Organic Electrolytes
- (2014) Y. Ishihara et al. ECS Electrochemistry Letters
- 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
- 25th Anniversary Article: Understanding the Lithiation of Silicon and Other Alloying Anodes for Lithium-Ion Batteries
- (2013) Matthew T. McDowell et al. ADVANCED MATERIALS
- A joint theoretical/experimental study of the structure, dynamics, and Li+ transport in bis([tri]fluoro[methane]sulfonyl)imide [T]FSI-based ionic liquids
- (2013) C. J. F. Solano et al. JOURNAL OF CHEMICAL PHYSICS
- Derivation of Fixed Partial Charges for Amino Acids Accommodating a Specific Water Model and Implicit Polarization
- (2013) David S. Cerutti et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- Understanding Li+–Solvent Interaction in Nonaqueous Carbonate Electrolytes with 17O NMR
- (2013) Xavier Bogle et al. Journal of Physical Chemistry Letters
- Boron-based anion receptors in lithium-ion and metal-air batteries
- (2013) V. Prakash Reddy et al. JOURNAL OF POWER SOURCES
- Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries
- (2013) Kevin Leung et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Electrolyte Solvation and Ionic Association III. Acetonitrile-Lithium Salt Mixtures–Transport Properties
- (2013) Daniel M. Seo et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- A molecular dynamics simulation study of the electric double layer and capacitance of [BMIM][PF6] and [BMIM][BF4] room temperature ionic liquids near charged surfaces
- (2013) Zongzhi Hu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- On representing chemical environments
- (2013) Albert P. Bartók et al. PHYSICAL REVIEW B
- A comparison of methods for melting point calculation using molecular dynamics simulations
- (2012) Yong Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular Dynamics Simulation Study of the Interfacial Structure and Differential Capacitance of Alkylimidazolium Bis(trifluoromethanesulfonyl)imide [Cnmim][TFSI] Ionic Liquids at Graphite Electrodes
- (2012) Jenel Vatamanu et al. Journal of Physical Chemistry C
- New Coarse-Grained Models of Imidazolium Ionic Liquids for Bulk and Interfacial Molecular Simulations
- (2012) Céline Merlet et al. Journal of Physical Chemistry C
- Study of the Initial Stage of Solid Electrolyte Interphase Formation upon Chemical Reaction of Lithium Metal and N-Methyl-N-Propyl-Pyrrolidinium-Bis(Fluorosulfonyl)Imide
- (2012) Akin Budi et al. Journal of Physical Chemistry C
- Electrode/Electrolyte Interface in Sulfolane-Based Electrolytes for Li Ion Batteries: A Molecular Dynamics Simulation Study
- (2012) Lidan Xing et al. Journal of Physical Chemistry C
- Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?
- (2012) Céline Merlet et al. Journal of Physical Chemistry Letters
- Designing nanostructured Si anodes for high energy lithium ion batteries
- (2012) Hui Wu et al. Nano Today
- On the molecular origin of supercapacitance in nanoporous carbon electrodes
- (2012) Céline Merlet et al. NATURE MATERIALS
- The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations
- (2012) Yong Zhang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- CL&P: A generic and systematic force field for ionic liquids modeling
- (2012) José N. Canongia Lopes et al. THEORETICAL CHEMISTRY ACCOUNTS
- Fluorinated Ethylene Carbonate as Electrolyte Additive for Rechargeable Na Batteries
- (2011) Shinichi Komaba et al. ACS Applied Materials & Interfaces
- Molecular dynamics simulations and drug discovery
- (2011) Jacob D Durrant et al. BMC BIOLOGY
- Preferential Solvation of Li+ Directs Formation of Interphase on Graphitic Anode
- (2011) Arthur von Cresce et al. ELECTROCHEMICAL AND SOLID STATE LETTERS
- Atom-centered symmetry functions for constructing high-dimensional neural network potentials
- (2011) Jörg Behler JOURNAL OF CHEMICAL PHYSICS
- Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization
- (2011) Junmei Wang et al. Journal of Chemical Theory and Computation
- Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
- (2011) Carl Caleman et al. Journal of Chemical Theory and Computation
- 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
- Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations
- (2011) Céline Merlet et al. Journal of Physical Chemistry C
- Supercapacitor Capacitance Exhibits Oscillatory Behavior as a Function of Nanopore Size
- (2011) Guang Feng et al. Journal of Physical Chemistry Letters
- Structure of ionic liquids under external electric field: a molecular dynamics simulation
- (2011) Yuling Zhao et al. MOLECULAR SIMULATION
- On the Ewald summation of Gaussian charges for the simulation of metallic surfaces
- (2010) Todd R. Gingrich et al. CHEMICAL PHYSICS LETTERS
- Nanostructured silicon for high capacity lithium battery anodes
- (2010) Jeannine R. Szczech et al. Energy & Environmental Science
- Investigation of solvation in lithium ion battery electrolytes by NMR spectroscopy
- (2010) Li Yang et al. JOURNAL OF MOLECULAR LIQUIDS
- Current Status of the AMOEBA Polarizable Force Field
- (2010) Jay W. Ponder et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- Boron Esters as Tunable Anion Carriers for Non-Aqueous Batteries Electrochemistry
- (2010) Devaraj Shanmukaraj et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Differentiating Contributions to “Ion Transfer” Barrier from Interphasial Resistance and Li+Desolvation at Electrolyte/Graphite Interface
- (2010) Kang Xu et al. LANGMUIR
- Structure and dynamics of electrical double layers in organic electrolytes
- (2010) Guang Feng 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 melting temperature of bulk silicon from ab initio molecular dynamics simulations
- (2009) Soohaeng Yoo et al. CHEMICAL PHYSICS LETTERS
- In situ FTIR study of the decomposition of N-butyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)amide ionic liquid during cathodic polarization of lithium and graphite electrodes
- (2009) E. Markevich et al. ELECTROCHIMICA ACTA
- Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids
- (2009) Somisetti V. Sambasivarao et al. Journal of Chemical Theory and Computation
- CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
- (2009) K. Vanommeslaeghe et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6
- (2009) Oleg Borodin et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
- (2009) Oleg Borodin JOURNAL OF PHYSICAL CHEMISTRY B
- A combustion chemistry analysis of carbonate solvents used in Li-ion batteries
- (2009) Stephen J. Harris et al. JOURNAL OF POWER SOURCES
- Computational Estimates of Fluoride Affinity of Boron-Based Anion Receptors
- (2009) Zonghai Chen et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Electric displacement as the fundamental variable in electronic-structure calculations
- (2009) Massimiliano Stengel et al. Nature Physics
- Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte
- (2009) Jenel Vatamanu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- CUR matrix decompositions for improved data analysis
- (2009) Michael W. Mahoney et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Melting of ice under pressure
- (2008) E. Schwegler et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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