ReviewChemical reviews2022
Implicit Solvation Methods for Catalysis at Electrified Interfaces.
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 49 papers.
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Who cites it
49 citing papers in PubMed.
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- Optimizing Intermediate Adsorption Through Frustrated Electron Transfer Strategy for Enhanced NO Reduction to Ammonia.Small (Weinheim an der Bergstrasse, Germany) · 2026Article
- Interfacial solvation pre-organizes the transition state of the oxygen evolution reaction.Nature chemistry · 2026Article
- The role of interfacial excess charge in the reversibility of proton and hydroxide solvation in electrocatalysis and bipolar membranes.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- DFT-Based Design and Characterization of Organic Chromophores Based on Symmetric Thio-Bridge Quinoxaline Push-Pull (STQ-PP) for Solar Cells.Molecules (Basel, Switzerland) · 2026Article
- Benchmarking Orbital-Free Density-Potential Functional Theory of Electrified Metal-Solution Interfaces.Journal of chemical theory and computation · 2026Article
- User-Defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces.Journal of chemical theory and computation · 2026Article
- Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice.Small methods · 2026Review
- First-principles approaches and concepts to simulate electrochemical interfaces.Nature reviews. Chemistry · 2026Review
- Atomistic Insights into the Electrochemical Oxygen Evolution Activity of Hollandite IrOAdvanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Article
- Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields.Journal of the American Chemical Society · 2025Article
- The Fluidic Connectome in Brain Disease: Integrating Aquaporin-4 Polarity with Multisystem Pathways in Neurodegeneration.International journal of molecular sciences · 2025Review
- Density-Potential Functional Theoretic (DPFT) Schemes of Modeling Reactive Solid-Liquid Interfaces.ACS physical chemistry Au · 2025Article
- Active learning-guided catalyst design for selective acetate production in CO electroreduction.Nature communications · 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
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite solutes, implicit solvation techniques are now increasingly used in the context of first-principles modeling of electrochemistry and electrocatalysis at extended (often metallic) electrodes. The prevalent ansatz to model the latter electrodes and the reactive surface chemistry at them through slabs in periodic boundary condition supercells brings its specific challenges. Foremost this concerns the difficulty of describing the entire double layer forming at the electrified solid-liquid interface (SLI) within supercell sizes tractable by commonly employed density functional theory (DFT). We review liquid solvation methodology from this specific application angle, highlighting in particular its use in the widespread
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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.