ReviewChemical reviews2022
Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface.
Review in Chemical reviews, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
18 citing papers in PubMed.
- Enhancing Durability and Efficiency of Electrochemical Energy Devices (Batteries and Solid Oxide Cells) Through Thermal Spray Coating Technologies: A Review.Materials (Basel, Switzerland) · 2026Review
- User-Defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces.Journal of chemical theory and computation · 2026Article
- Realistic atomic model for charge storage and charging dynamics of amorphous porous carbons.Nature communications · 2026Article
- Article
- Probing Voltage- and Electrolyte-Dependent Monolayer Dynamics with 2D-IR Spectroscopy.Journal of the American Chemical Society · 2025Article
- Computational Electrosynthesis: A Perspective on Mechanistic Questions, Methodological Approaches, and Elucidating the Role of the Electrical Double Layer.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Review
- Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition.ACS electrochemistry · 2025Review
- Solid-Liquid Interfacial Free Energy from Computer Simulations: Challenges and Recent Advances.Chemical reviews · 2025Review
- Electrolyte Anions Suppress Hydrogen Generation in Electrochemical CO Reduction on Cu.Angewandte Chemie (International ed. in English) · 2025Article
- Cation effects on COScience advances · 2025Article
- Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions.Journal of chemical theory and computation · 2024Article
- A theoretical study on toluene oxidization by OH radical.BMC chemistry · 2024Article
- Macromolecular Crowding, Phase Separation, and Homeostasis in the Orchestration of Bacterial Cellular Functions.Chemical reviews · 2024Review
- SHINERS Study of Chloride Order-Disorder Phase Transition and Solvation of Cu(100).Journal of the American Chemical Society · 2024Article
- Multiscale Modeling of Aqueous Electric Double Layers.Chemical reviews · 2024Review
- The hydrogen-bonding dynamics of water to a nitrile-functionalized electrode is modulated by voltage according to ultrafast 2D IR spectroscopy.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- -SR removal or -R removal? A mechanistic revisit on the puzzle of ligand etching of AuChemical science · 2023Article
- Unraveling the reaction mechanisms for furfural electroreduction on copper.EES catalysis · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
Atomistic simulation of the electrochemical double layer is an ambitious undertaking, requiring quantum mechanical description of electrons, phase space sampling of liquid electrolytes, and equilibration of electrolytes over nanosecond time scales. All models of electrochemistry make different trade-offs in the approximation of electrons and atomic configurations, from the extremes of classical molecular dynamics of a complete interface with point-charge atoms to correlated electronic structure methods of a single electrode configuration with no dynamics or electrolyte. Here, we review the spectrum of simulation techniques suitable for electrochemistry, focusing on the key approximations and accuracy considerations for each technique. We discuss promising approaches, such as enhanced sampling techniques for atomic configurations and computationally efficient beyond density functional theory (DFT) electronic methods, that will push electrochemical simulations beyond the present frontier.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.