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Challenges for Rechargeable Li Batteries

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Electronics using hybrid-molecular and mono-molecular devices

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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

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Steric Effects in Electrolytes: A Modified Poisson-Boltzmann Equation

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Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

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First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure

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Revised self-consistent continuum solvation in electronic-structure calculations

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Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

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Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)

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Elucidation of the Electrochemical Activation of Water over Pd by First Principles

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Selective Formation of Formic Acid, Oxalic Acid, and Carbon Monoxide by Electrochemical Reduction of Carbon Dioxide

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Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

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Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

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The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

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Molecular adsorption at Pt(111). How accurate are DFT functionals?

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Ab Initio Determination of Reversible Potentials and Activation Energies for Outer-Sphere Oxygen Reduction to Water and the Reverse Oxidation Reaction

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Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110)

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First‐principles molecular dynamics simulations in a continuum solvent

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Orientational Phase Transition in a Pyridine Adlayer on Gold(111) in Aqueous Solution Studied by in Situ Infrared Spectroscopy and Scanning Tunneling Microscopy

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Joint Density-Functional Theory: Ab Initio Study of Cr2O3 Surface Chemistry in Solution

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Challenges in the first-principles description of reactions in electrocatalysis

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Impacts of electrode potentials and solvents on the electroreduction of CO 2 : a comparison of theoretical approaches

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Direct borohydride oxidation: mechanism determination and design of alloy catalysts guided by density functional theory

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Electrocatalytic selective oxidation of glycerol to tartronate on Au/C anode catalysts in anion exchange membrane fuel cells with electricity cogeneration

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Comparison of Molecular Dynamics with Classical Density Functional and Poisson–Boltzmann Theories of the Electric Double Layer in Nanochannels

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First-Principles Calculations of the Electrochemical Reactions of Water at an Immersed Ni(111)∕H[sub 2]O Interface

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Surface Phase Diagram and Oxygen Coupling Kinetics on Flat and Stepped Pt Surfaces under Electrochemical Potentials

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Pyridine and Pyridinium Electrochemistry on Polycrystalline Gold Electrodes and Implications for CO 2 Reduction

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A first principles analysis of the electro-oxidation of CO over Pt(111)

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An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface

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Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key

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A Multiscale Model of Electrochemical Double Layers in Energy Conversion and Storage Devices

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Probing pyridine adsorbed at gold electrodes by chronocoulometry, radiochemistry and Raman spectroscopy

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Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts

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Quantifying perchlorate adsorption on Au(1 1 1) electrodes

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Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

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Electrochemical CO ₂ Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design

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Electric Field Effects in Electrochemical CO ₂ Reduction

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Electrolyte Development for High-Performance Li-Ion Cells: Additives, Solvents, and Agreement with a Generalized Molecular Model

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Anti-cognition in lithium-ion battery electrolytes: Comparable performance with degraded electrolyte

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A chemically stable electrolyte with a novel sandwiched structure for proton-conducting solid oxide fuel cells (SOFCs)

Bi, L., & Traversa, E. (2013) · Electrochemistry Communications · doi:10.1016/j.elecom.2013.09.011 · Cited by 26 · see citing works

LiAlCl4·3SO2: a promising inorganic electrolyte for stable Li metal anode at room and low temperature

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Effect of VC additive on MFA-based electrolyte in Li-ion batteries

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