Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
出版年份 2022 全文链接
标题
Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
作者
关键词
-
出版物
CHEMICAL REVIEWS
Volume -, Issue -, Pages -
出版商
American Chemical Society (ACS)
发表日期
2022-05-17
DOI
10.1021/acs.chemrev.1c00904
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- 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
- An Atomic Insight into the Chemical Origin and Variation of the Dielectric Constant in Liquid Electrolytes
- (2021) Nan Yao et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Machine Learning for Chemical Reactions
- (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
- Localized High Concentration Electrolyte and Its Effects on Polysulfide Structure in Solution
- (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
- Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network
- (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
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now