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Tod Pascal
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Partially Ion‐Paired Solvation Structure Design for Lithium‐Sulfur Batteries under Extreme Operating Conditions
Agglomeration Drives the Reversed Fractionation of Aqueous Carbonate and Bicarbonate at the Air–Water Interface
Toward a quantitative interfacial description of solvation for Li metal battery operation under extreme conditions
Locally Saturated Ether-Based Electrolytes With Oxidative Stability For Li Metal Batteries Based on Li-Rich Cathodes
Goldilocks Energy Minimum: Peptide-Based Reversible Aggregation and Biosensing
Unravelling Ultrafast Li Ion Transport in Functionalized Metal–Organic Framework-Based Battery Electrolytes
Probing lithium mobility at a solid electrolyte surface
Electronic signatures of Lorentzian dynamics and charge fluctuations in lithiated graphite structures
Active States During the Reduction of CO<sub>2</sub> by a MoS<sub>2</sub> Electrocatalyst
Decoupling Planarizing and Steric Energetics to Accurately Model the Rigidity of π-Conjugated Polymers
Nanoscale Surface Structure of Nanometer-Thick Ferroelectric BaTiO<sub>3</sub> Films Revealed by Synchrotron X-ray Scanning Tunneling Microscopy: Implications for Catalytic Adsorption Reactions
Investigation of local distortion effects on X-ray absorption of ferroelectric perovskites from first principles simulations
Molecular Insights Into the Physics of Poly(amidoamine)-Dendrimer-Based Supercapacitors
Saturable Absorption of Free-Electron Laser Radiation by Graphite near the Carbon K-Edge
Computational Modeling of Molecular Mechanics for the Experimentally Inclined
Curvature-Selective Nanocrystal Surface Ligation Using Sterically-Encumbered Metal-Coordinating Ligands
Solvent selection criteria for temperature-resilient lithium–sulfur batteries
Predicting the Ion Desolvation Pathway of Lithium Electrolytes and Their Dependence on Chemistry and Temperature
Ferroelectric Modulation of Surface Electronic States in BaTiO<sub>3</sub> for Enhanced Hydrogen Evolution Activity
Oxidative Stabilization of Dilute Ether Electrolytes via Anion Modification
Complete inhibition of a polyol nucleation by a micromolar biopolymer additive
Electrolyte design implications of ion-pairing in low-temperature Li metal batteries
Polarization-Resolved Extreme-Ultraviolet Second-Harmonic Generation from LiNbO3
A low-cost sulfate-based all iron redox flow battery
Entropic Stabilization of Water at Graphitic Interfaces
Angstrom-Resolved Interfacial Structure in Buried Organic-Inorganic Junctions
Stereoselective Growth of Small Molecule Patches on Nanoparticles
Focus on the deformation mechanism at the interfacial layer in nano-reinforced polymers: A molecular dynamics study of silica - poly(methyl methacrylate) nano-composite
Extreme Ultraviolet Second Harmonic Generation Spectroscopy in a Polar Metal
The phase diagram of carbon dioxide from correlation functions and a many-body potential
Sub-nanometer confinement enables facile condensation of gas electrolyte for low-temperature batteries
Table-top extreme ultraviolet second harmonic generation
Dimensionality dependence of the Kauzmann temperature: A case study using bulk and confined water
Tailoring electrolyte solvation for Li metal batteries cycled at ultra-low temperature
Ultrahigh coulombic efficiency electrolyte enables Li||SPAN batteries with superior cycling performance
An All-Fluorinated Ester Electrolyte for Stable High-Voltage Li Metal Batteries Capable of Ultra-Low-Temperature Operation
Nuclear Quantum Effects in Hydrophobic Nanoconfinement
Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods
Molecular-Scale Structure of Electrode–Electrolyte Interfaces: The Case of Platinum in Aqueous Sulfuric Acid
Two-photon absorption of soft X-ray free electron laser radiation by graphite near the carbon K-absorption edge
pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics
Universal Relationship between Molecular Structure and Crystal Structure in Peptoid Polymers and Prevalence of the <i>cis</i> Backbone Conformation
Rate Constants of Electrochemical Reactions in a Lithium-Sulfur Cell Determined by Operando X-ray Absorption Spectroscopy
Molecular understanding of polyelectrolyte binders that actively regulate ion transport in sulfur cathodes
Multilayer Two-Dimensional Water Structure Confined in MoS<sub>2</sub>
Liquid Sulfur Impregnation of Microporous Carbon Accelerated by Nanoscale Interfacial Effects
In Situ X-ray Absorption Spectroscopy Studies of Discharge Reactions in a Thick Cathode of a Lithium Sulfur Battery
Lithium Polysulfide Radical Anions in Ether-Based Solvents
Selective gas capture via kinetic trapping
Polysulfide-Blocking Microporous Polymer Membrane Tailored for Hybrid Li-Sulfur Flow Batteries
Characterization of Polysulfide Radicals Present in an Ether‐Based Electrolyte of a Lithium–Sulfur Battery During Initial Discharge Using In Situ X‐Ray Absorption Spectroscopy Experiments and First‐Principles Calculations
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
Probing the mechanism of CO<sub>2</sub> capture in diamine-appended metal–organic frameworks using measured and simulated X-ray spectroscopy
X-ray spectroscopy as a probe for lithium polysulfide radicals
The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy
Interfacial Thermodynamics of Water and Six Other Liquid Solvents
X-ray Absorption Spectra of Dissolved Polysulfides in Lithium–Sulfur Batteries from First-Principles
Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements
Fingerprinting Lithium-Sulfur Battery Reaction Products by X-ray Absorption Spectroscopy
Molecular dynamics simulations for thermal transport behavior of InAs nanotubes: A role of symmetry
Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol–Water Mixtures
On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields
Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures
Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures
Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach
The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells
Design of Covalent Organic Frameworks for Methane Storage
Thermodynamics of Water Stabilization of Carboxybetaine Hydrogels from Molecular Dynamics Simulations
Entropy and the driving force for the filling of carbon nanotubes with water
An Inexpensive, Widely Available Material for 4 wt % Reversible Hydrogen Storage Near Room Temperature
Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model
Electronic−Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations
New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations
Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics
Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells
Arginine, a Key Residue for the Enhancing Ability of an Antifreeze Protein of the Beetle <i>Dendroides canadensis</i>
Atomic-Level Simulations of Seeman DNA Nanostructures: The Paranemic Crossover in Salt Solution
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