Binding of Li+ to Negatively Charged and Neutral Ligands in Polymer Electrolytes

Lamellar Ionenes with Highly Dissociative, Anionic Channels Provide Lower Barriers for Cation Transport

(2023) Michael A. Stolberg et al.   Journal of the American Chemical Society

Single-Ion versus Dual-Ion Conducting Electrolytes: The Relevance of Concentration Polarization in Solid-State Batteries

(2022) Lukas Stolz et al.   ACS Applied Materials & Interfaces

Li+ concentration waves in a liquid electrolyte of Li-ion batteries with porous graphite-based electrodes

(2022) Zhiqiang Chen et al.   Energy Storage Materials

Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory

(2022) Diego T. Gomez et al.   ACCOUNTS OF CHEMICAL RESEARCH

Explicit Polarization in Coarse-Grained Simulations of Ionomer Melts

(2022) Christopher Balzer et al.   MACROMOLECULES

Carbonyl-Containing Solid Polymer Electrolyte Host Materials: Conduction and Coordination in Polyketone, Polyester, and Polycarbonate Systems

(2022) Therese Eriksson et al.   Macromolecules

Molecularly Tunable Polyanions for Single-Ion Conductors and Poly(solvate ionic liquids)

(2021) Wenxu Zhang et al.   CHEMISTRY OF MATERIALS

Single‐Ion Conducting Polymer Electrolytes for Solid‐State Lithium–Metal Batteries: Design, Performance, and Challenges

(2021) Jiadeng Zhu et al.   Advanced Energy Materials

Why Lithium Ions Stick to Some Anions and Not Others

(2021) Tyler K. Lytle et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure–Property Relationships in Single-Ion Conducting Multiblock Copolymers: A Phase Diagram and Ionic Conductivities

(2021) Jinseok Park et al.   MACROMOLECULES

Fluorine-Free Precise Polymer Electrolyte for Efficient Proton Transport: Experiments and Simulations

(2021) Benjamin A. Paren et al.   CHEMISTRY OF MATERIALS

Hydration Mimicry by Membrane Ion Channels

(2020) Mangesh I. Chaudhari et al.   Annual Review of Physical Chemistry

Perspectives for Polymer Electrolytes: A View from Fundamentals of Ionic Conductivity

(2020) V. Bocharova et al.   MACROMOLECULES

A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters

(2020) Zoe L. Seeger et al.   Journal of Chemical Theory and Computation

Percolated Ionic Aggregate Morphologies and Decoupled Ion Transport in Precise Sulfonated Polymers Synthesized by Ring-Opening Metathesis Polymerization

(2020) Benjamin A. Paren et al.   MACROMOLECULES

Why Does Dimethyl Carbonate Dissociate Li Salt Better Than Other Linear Carbonates? Critical Role of Polar Conformers

(2020) Hyejin Lee et al.   Journal of Physical Chemistry Letters

Glass Transition Temperature and Ion Binding Determine Conductivity and Lithium–Ion Transport in Polymer Electrolytes

(2020) Nicole S. Schauser et al.   ACS Macro Letters

Innovative Electrolytes Based on Ionic Liquids and Polymers for Next-Generation Solid-State Batteries

(2019) Maria Forsyth et al.   ACCOUNTS OF CHEMICAL RESEARCH

Self-assembled highly ordered acid layers in precisely sulfonated polyethylene produce efficient proton transport

(2018) Edward B. Trigg et al.   NATURE MATERIALS

Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase

(2018) Ajay Muralidharan et al.   Scientific Reports

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

(2017) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Na-Ion Solvation and High Transference Number in Superconcentrated Ionic Liquid Electrolytes: A Theoretical Approach

(2017) Fangfang Chen et al.   Journal of Physical Chemistry C

Spectroscopic and Density Functional Theory Characterization of Common Lithium Salt Solvates in Carbonate Electrolytes for Lithium Batteries

(2017) Navid Chapman et al.   Journal of Physical Chemistry C

Chain Folding Produces a Multilayered Morphology in a Precise Polymer: Simulations and Experiments

(2017) Edward B. Trigg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single-Ion Block Copoly(ionic liquid)s as Electrolytes for All-Solid State Lithium Batteries

(2016) Luca Porcarelli et al.   ACS Applied Materials & Interfaces

Single Lithium-Ion Conducting Polymer Electrolytes Based on a Super-Delocalized Polyanion

(2016) Qiang Ma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

(2016) Mangesh I. Chaudhari et al.   Journal of Chemical Theory and Computation

Ion-Specific Effects in Carboxylate Binding Sites

(2016) Mark J. Stevens et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Correlation between Solvation Structure and Ion-Conductive Behavior of Concentrated Poly(ethylene carbonate)-Based Electrolytes

(2016) Kento Kimura et al.   Journal of Physical Chemistry C

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

(2016) Oleg Borodin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution

(2016) Wei Cui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration

(2015) Marielle Soniat et al.   Journal of Chemical Theory and Computation

Li+ Solvation in Pure, Binary, and Ternary Mixtures of Organic Carbonate Electrolytes

(2015) Ioannis Skarmoutsos et al.   Journal of Physical Chemistry C

Direct Comparisons of X-ray Scattering and Atomistic Molecular Dynamics Simulations for Precise Acid Copolymers and Ionomers

(2015) C. Francisco Buitrago et al.   MACROMOLECULES

Diffusional motion of redox centers in carbonate electrolytes

(2014) Kee Sung Han et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Energetics of Li+–(BF4–)n, Li+–(FSI–)n, and Li+–(TFSI–)n: Ab Initio and Polarizable Force Field Approaches

(2014) Charles W. Bauschlicher et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of Cation Type on Ionic Aggregates in Precise Ionomers

(2013) Dan S. Bolintineanu et al.   MACROMOLECULES

Atomistic Simulations Predict a Surprising Variety of Morphologies in Precise Ionomers

(2013) Dan S. Bolintineanu et al.   ACS Macro Letters

Dynamics of Model Ionomer Melts of Various Architectures

(2012) Lisa M. Hall et al.   MACROMOLECULES

Ionic Aggregate Structure in Ionomer Melts: Effect of Molecular Architecture on Aggregates and the Ionomer Peak

(2011) Lisa M. Hall et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ion selectivity from local configurations of ligands in solutions and ion channels

(2009) D. Asthagiri et al.   CHEMICAL PHYSICS LETTERS

A Consistent Force Field for the Carboxylate Group

(2009) Maxim Tafipolsky et al.   Journal of Chemical Theory and Computation

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

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS