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2013
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2015
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2007
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2005
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2013
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2008
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2011
Progress in Modeling of Protein Structures and Interactions
2005 StandoutScienceNobel
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2014
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2013
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2012
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2013
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2006
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2010
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2015
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2017
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2013
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2014
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2012
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2011
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2013
Raman Spectroscopic Studies and Ab Initio Calculations on Conformational Isomerism of 1-Butyl-3-methylimidazolium Bis-(trifluoromethanesulfonyl)amide Solvated to a Lithium Ion in Ionic Liquids: Effects of the Second Solvation Sphere of the Lithium Ion
2010
Inherent Proton Conduction in a 2D Coordination Framework
2012 StandoutNobel
A critical account on π–π stacking in metal complexes with aromatic nitrogen-containing ligands †
2000 Standout
Plating a Dendrite-Free Lithium Anode with a Polymer/Ceramic/Polymer Sandwich Electrolyte
2016 StandoutNobel
Diversity Observed in the Nanostructure of Protic Ionic Liquids
2010
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2013
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2018 StandoutNobel
Atomistic Simulations of Poly(ethylene oxide) in Water and an Ionic Liquid at Room Temperature
2013
Pathways for practical high-energy long-cycling lithium metal batteries
2019 StandoutNobel
Application of the Linearized MD Approach for Computing Equilibrium Solvation Free Energies of Charged and Dipolar Solutes in Polar Solvents
2002
Supramolecular potentials and embraces for fluorous aromatic molecules
2000
Structure and Energetics of Li+–(BF4–)n, Li+–(FSI–)n, and Li+–(TFSI–)n: Ab Initio and Polarizable Force Field Approaches
2014
Dynamics and structure of room temperature ionic liquids
2014
Electrical double layer in ionic liquids: Structural transitions from multilayer to monolayer structure at the interface
2013
Supercooled liquids and the glass transition
2001 StandoutNature
Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field
2013
Accumulation of Glassy Poly(ethylene oxide) Anchored in a Covalent Organic Framework as a Solid-State Li+ Electrolyte
2018 StandoutNobel
Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails
2014
Combined STM, AFM, and DFT Study of the Highly Ordered Pyrolytic Graphite/1-Octyl-3-methyl-imidazolium Bis(trifluoromethylsulfonyl)imide Interface
2014
Revealing SEI Morphology: In-Depth Analysis of a Modeling Approach
2017
Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms
2012
Dicationic Ionic Liquid: Insight in the Electrical Double Layer Structure at mercury, glassy carbon and gold surfaces
2013
Solvent Effect on the Pore-Size Dependence of an Organic Electrolyte Supercapacitor
2012
Interaction of Water with the Model Ionic Liquid [bmim][BF4]: Molecular Dynamics Simulations and Comparison with NMR Data
2008
Investigation of Fluorinated Amides for Solid–Electrolyte Interphase Stabilization in Li–O2 Batteries Using Amide-Based Electrolytes
2013
Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies
2000
Structural Origins of Potential Dependent Hysteresis at the Electrified Graphene/Ionic Liquid Interface
2013
Multimodal Physics-Based Aging Model for Life Prediction of Li-Ion Batteries
2009
Dynamics of Water in the Hydration Shells of C60: Molecular Dynamics Simulation Using a Coarse-Grained Model
2007
Atomic Force Microscopy in Viscous Ionic Liquids
2012
Studies on the translational and rotational motions of ionic liquids composed of N-methyl-N-propyl-pyrrolidinium (P13) cation and bis(trifluoromethanesulfonyl)amide and bis(fluorosulfonyl)amide anions and their binary systems including lithium salts
2010
Benzene Dimer: A Good Model for π−π Interactions in Proteins? A Comparison between the Benzene and the Toluene Dimers in the Gas Phase and in an Aqueous Solution
1996
Structural characteristics of alkylimidazolium-based salts containing fluoroanions
2006
Understanding ionic liquids from theoretical methods
2013
High Ionic Conductivity of Composite Solid Polymer Electrolyte via In Situ Synthesis of Monodispersed SiO2 Nanospheres in Poly(ethylene oxide)
2015
Quantum Mechanical Continuum Solvation Models
2005 Standout
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
2004
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
Ferrocene/Ferrocenium Redox Couple at Au(111)/Ionic Liquid and Au(111)/Acetonitrile Interfaces: A Molecular-Level View at the Elementary Act
2014
Electrochemical Characterization of SEI-Type Passivating Films Using Redox Shuttles
2011
Lithium battery chemistries enabled by solid-state electrolytes
2017 Standout
The Influence of Lithium Cations on Dynamics and Structure of Room Temperature Ionic Liquids
2013
Toward understanding the structural heterogeneity and ion pair stability in dicationic ionic liquids
2014
A Quantum Chemistry Study of the van der Waals Dimers of Benzene, Naphthalene, and Anthracene: Crossed (D2d) and Parallel-Displaced (C2h) Dimers of Very Similar Energies in the Linear Polyacenes
2000
Side chain fluorination and anion effect on the structure of 1-butyl-3-methylimidazolium ionic liquids
2013
Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids
2007
Correlating Li+ Solvation Sheath Structure with Interphasial Chemistry on Graphite
2012
Complex Nature of Ionic Coordination in Magnesium Ionic Liquid-Based Electrolytes: Solvates with Mobile Mg2+ Cations
2014
Structure and Dynamics of 1-Ethyl-3-methylimidazolium Acetate via Molecular Dynamics and Neutron Diffraction
2010
Electrostatic control of block copolymer morphology
2014
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field
2010
Lithium transference number measurements and complex abilities in anion trapping triphenyloborane–poly(ethylene oxide) dimethyl ether–lithium trifluoromethanesulfonate composite electrolyte
2009
Ionic Liquids Confined in a Realistic Activated Carbon Model: A Molecular Simulation Study
2014
Structure and dynamics of the interfacial layer between ionic liquids and electrode materials
2013
Voltage Dependent Charge Storage Modes and Capacity in Subnanometer Pores
2012
Ionic Liquids at Electrified Interfaces
2014
Ionic Liquids for Electrolyte-Gating of ZnO Field-Effect Transistors
2012
On the Influence of Pore Size and Pore Loading on Structural and Dynamical Heterogeneities of an Ionic Liquid Confined in a Slit Nanopore
2012
Improved Performance of LiNi0.5Mn1.5O4Cathodes with Electrolytes Containing Dimethylmethylphosphonate (DMMP)
2012
Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?
2012
Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics
2011
Heterogeneity in the Dynamics of the Ionic Liquid [BMIM+][PF6–] Confined in a Slit Nanopore
2011
Supercapacitor Capacitance Exhibits Oscillatory Behavior as a Function of Nanopore Size
2011
Folding of the C-terminal bacterial binding domain in statherin upon adsorption onto hydroxyapatite crystals
2006 StandoutNobel
Experimental Evidence for Intramolecular Blue-Shifting C−H···O Hydrogen Bonding by Matrix-Isolation Infrared Spectroscopy
2003 StandoutNobel
Liquid structure and conformation of a low-viscosity ionic liquid, N-methyl-N-propyl-pyrrolidinium bis(fluorosulfonyl) imide studied by high-energy X-ray scattering
2008
Understanding Li+–Solvent Interaction in Nonaqueous Carbonate Electrolytes with 17O NMR
2013
Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study
2013
Where Do Batteries End and Supercapacitors Begin?
2014 StandoutScience
Discontinuous Changes in Ionic Conductivity of a Block Copolymer Electrolyte through an Order–Disorder Transition
2012
Electrolytes for high-energy lithium batteries
2011
Natural abundance 17O, 6Li NMR and molecular modeling studies of the solvation structures of lithium bis(fluorosulfonyl)imide/1,2-dimethoxyethane liquid electrolytes
2016
Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase
2012
Preferential Solvation of Li+ Directs Formation of Interphase on Graphitic Anode
2011
Na3MnZr(PO4)3: A High-Voltage Cathode for Sodium Batteries
2018 StandoutNobel
Novel ionic lubricants for amorphous carbon surfaces: molecular modeling of the structure and friction
2013
Li+-solvation/desolvation dictates interphasial processes on graphitic anode in Li ion cells
2012
Structure of Geminal Imidazolium Bis(trifluoromethylsulfonyl)imide Dicationic Ionic Liquids: A Theoretical Study of the Liquid Phase
2011
Double Layer Structure of Ionic Liquids at the Au(111) Electrode Interface: An Atomic Force Microscopy Investigation
2011
Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol
2014
Interfacial structure and orientation of confined ionic liquids on charged quartz surfaces
2014
A Synthetic Receptor Which Uses Multiple Edge−Face Interactions To Bind Aromatic Guests
1998
Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms
2013
Solubility of inorganic salts in pure ionic liquids
2012
Liquid Structure of the Ionic Liquid, 1-Methyl-4-cyanopyridinium Bis{(trifluoromethyl)sulfonyl}imide Determined from Neutron Scattering and Molecular Dynamics Simulations
2008
Towards stable lithium-sulfur batteries: Mechanistic insights into electrolyte decomposition on lithium metal anode
2017
Lithium metal anodes for rechargeable batteries
2013 Standout
The Magnitude of the CH/π Interaction between Benzene and Some Model Hydrocarbons
2000
A smooth particle mesh Ewald method
1995 Standout
Works of Grant D. Smith being referenced
A comparison of fluoroalkyl-derivatized imidazolium:TFSI and alkyl-derivatized imidazolium:TFSI ionic liquids: a molecular dynamics simulation study
2010
Repulsive solvent-induced interaction betweenC 60
2005
A molecular dynamics simulation study of LiFePO4/electrolyte interfaces: structure and Li+ transport in carbonate and ionic liquid electrolytes
2009
Crambin: a direct solution for a 400-atom structure
1995 Nobel
A comparison of ether- and alkyl-derivatized imidazolium-based room-temperature ionic liquids: a molecular dynamics simulation study
2008
Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte
2009
Molecular Dynamics Simulation Study of Hydrogen Bonding in Aqueous Poly(Ethylene Oxide) Solutions
2000
A revised quantum chemistry‐based potential for poly(ethylene oxide) and its oligomers in aqueous solution
2002
Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids
2012
A molecular-dynamics simulation study of the switching dynamics of a nematic liquid crystal under an applied electrical field
2002
Li+ Cation Environment, Transport, and Mechanical Properties of the LiTFSI Doped N-Methyl-N-alkylpyrrolidinium+TFSI- Ionic Liquids
2006
Ab initioquantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions
2001
Molecular Dynamics Simulation Study of the Structure of Poly(ethylene oxide) Brushes on Nonpolar Surfaces in Aqueous Solution
2006
Conformation of 1,2-dimethoxyethane from ab initio electronic structure calculations
1993
Thermal conductivity of molecular fluids from molecular dynamics simulations: Application of a new imposed-flux method
2000
Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF6 Electrolyte near Graphite Surface as a Function of Electrode Potential
2011
Development of Many−Body Polarizable Force Fields for Li-Battery Components: 1. Ether, Alkane, and Carbonate-Based Solvents
2006
Li+ Solvation and Transport Properties in Ionic Liquid/Lithium Salt Mixtures: A Molecular Dynamics Simulation Study
2012
Relationship between the α‐ and β‐relaxation processes in amorphous polymers: Insight from atomistic molecular dynamics simulations of 1,4‐polybutadiene melts and blends
2007
Viscosity of a Room Temperature Ionic Liquid: Predictions from Nonequilibrium and Equilibrium Molecular Dynamics Simulations
2009
Quantum Chemistry Based Force Field for Simulations of Poly(propylene oxide) and Its Oligomers
1998
Molecular Simulations of the Electric Double Layer Structure, Differential Capacitance, and Charging Kinetics for N-Methyl-N-propylpyrrolidinium Bis(fluorosulfonyl)imide at Graphite Electrodes
2011
Mechanism of Ion Transport in Amorphous Poly(ethylene oxide)/LiTFSI from Molecular Dynamics Simulations
2006
Development of Many−Body Polarizable Force Fields for Li-Battery Applications: 2. LiTFSI-Doped Oligoether, Polyether, and Carbonate-Based Electrolytes
2006
Structure and dynamics of amorphous polymers: computer simulations compared to experiment and theory
2004 Nobel
LiTFSI Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations
2006
NMR Experiments and Molecular Dynamics Simulations of the Segmental Dynamics of Polystyrene
2004
A third-order rotational isomeric state model for poly(oxyethylene) based upon ab initio electronic structure analyses of model molecules
1993
A molecular-dynamics simulation study of solvent-induced repulsion between C60 fullerenes in water
2005
An optimized united atom model for simulations of polymethylene melts
1995 Nobel
Li+ Transport in Lithium Sulfonylimide−Oligo(ethylene oxide) Ionic Liquids and Oligo(ethylene oxide) Doped with LiTFSI
2006
Molecular Insights into the Potential and Temperature Dependences of the Differential Capacitance of a Room-Temperature Ionic Liquid at Graphite Electrodes
2010
Influence of self-assembly on dynamical and viscoelastic properties of telechelic polymer solutions
2002
Molecular Dynamics Simulation and Pulsed-Field Gradient NMR Studies of Bis(fluorosulfonyl)imide (FSI) and Bis[(trifluoromethyl)sulfonyl]imide (TFSI)-Based Ionic Liquids
2010
Creation of Stable Poly(ethylene oxide) Surfaces on Poly(methyl methacrylate) Using Blends of Branched and Linear Polymers
1997
Long-Time Molecular Motions and Local Chain Dynamics in n-C44H90 Melts by Molecular Dynamics Simulations
1995
MD Simulations and Experimental Study of Structure, Dynamics, and Thermodynamics of Poly(ethylene oxide) and Its Oligomers
2003
Molecular Dynamics Simulations of Lithium Alkyl Carbonates
2006
Electrode/Electrolyte Interface in Sulfolane-Based Electrolytes for Li Ion Batteries: A Molecular Dynamics Simulation Study
2012
Microwave Dielectric Relaxation, Electrical Conductance, and Ultrasonic Relaxation of LiPF6 in Poly(ethylene oxide) Dimethyl Ether-500
2002
Thermodynamic and Conformational Changes upon Stretching a Poly(dimethylsiloxane) Chain in the Melt
2005
Dispersing Nanoparticles in a Polymer Matrix: Are Long, Dense Polymer Tethers Really Necessary?
2009
A molecular dynamics simulation study of the phase behavior of an ensemble of rigid bead-necklace molecules
2001
Molecular Dynamics Simulation Study of LiI-Doped Diglyme and Poly(ethylene oxide) Solutions
2000
Development of a Polarizable Force Field for Molecular Dynamics Simulations of Poly (Ethylene Oxide) in Aqueous Solution
2011
Matrix-induced nanoparticle interactions in a polymer melt: A molecular dynamics simulation study
2003
Effect of Ion Distribution on Conductivity of Block Copolymer Electrolytes
2009
A Density Functional Theory Study of the Structure and Energetics of Zincate Complexes
2001
A molecular-dynamics simulation study of the influence of attractive dispersion interactions on the phase behavior of rigid bead-necklace molecules
2002
On the Influence of Surface Topography on the Electric Double Layer Structure and Differential Capacitance of Graphite/Ionic Liquid Interfaces
2011
Force Field Development and MD Simulations of Poly(ethylene oxide)/LiBF4 Polymer Electrolytes
2003
Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations
2010
Quantum Chemistry Study of the Interactions of Li+, Cl-, and I- Ions with Model Ethers
1997
A Quantum Chemistry Based Force Field for Perfluoroalkanes and Poly(tetrafluoroethylene)
2002
A quantum chemistry study of benzene dimer
1996
A Quantum Chemistry Based Force Field for Poly(dimethylsiloxane)
2004
Comparative Study of Force Fields for Benzene
1996
Force field for simulations of 1,2-dimethoxyethane and poly(oxyethylene) based upon ab initio electronic structure calculations on model molecules
1993
Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF
2012
Structure and Dynamics of N-Methyl-N-propylpyrrolidinium Bis(trifluoromethanesulfonyl)imide Ionic Liquid from Molecular Dynamics Simulations
2006
Polarizable and nonpolarizable potentials for K+ cation in water
2001
Quantum Chemistry Study of Conformational Energies and Rotational Energy Barriers in n-Alkanes
1996
Molecular Dynamics Simulations of Poly(ethylene oxide)/LiI Melts. 2. Dynamic Properties
2000
A molecular dynamics simulation study of the viscoelastic properties of polymer nanocomposites
2002
Molecular Dynamics Simulation Study of the Interfacial Structure and Differential Capacitance of Alkylimidazolium Bis(trifluoromethanesulfonyl)imide [Cnmim][TFSI] Ionic Liquids at Graphite Electrodes
2012
Conformations and Structures of Poly(oxyethylene) Melts from Molecular Dynamics Simulations and Small-Angle Neutron Scattering Experiments
1996
Li + Transport Mechanism in Oligo(Ethylene Oxide)s Compared to Carbonates
2007
Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6
2009
Polarizable and Nonpolarizable Force Fields for Alkyl Nitrates
2007
Nanopatterning of Electrode Surfaces as a Potential Route to Improve the Energy Density of Electric Double-Layer Capacitors: Insight from Molecular Simulations
2012
Density Functional Theory Study of the Role of Anions on the Oxidative Decomposition Reaction of Propylene Carbonate
2011
Molecular Dynamics Simulations of Poly(ethylene oxide)/LiI Melts. 1. Structural and Conformational Properties
1998
Temperature-dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX): A molecular dynamics simulation study
2000
Conformations and Chain Dimensions of Poly(ethylene oxide) in Aqueous Solution: A Molecular Dynamics Simulation Study
2000
Supramolecular Self-Organization in PEO-Modified C60 Fullerene/Water Solutions: Influence of Polymer Molecular Weight and Nanoparticle Concentration
2008
Cation Environment in Molten Lithium Iodide Doped Poly(ethylene oxide)
1997