ArticleThe journal of physical chemistry letters2019
Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface.
Article in The journal of physical chemistry letters, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice.Small methods · 2026Review
- The CP2K Program Package Made Simple.The journal of physical chemistry. B · 2026Article
- COProceedings of the National Academy of Sciences of the United States of America · 2025Article
- The Onset for Vibrationally Induced, Intramolecular Proton Transfer at Three Water Molecules in Microhydrated 4-Aminobenzoic Acid.The journal of physical chemistry letters · 2025Article
- Revisiting the Thickness of the Air-Water Interface from Two Extremes of Interface Hydrogen Bond Dynamics.Journal of chemical theory and computation · 2024Article
- Water-air interface revisited by means of path-integralPhysical chemistry chemical physics : PCCP · 2024Article
- Nuclear Quantum Effects on the Electronic Structure of Water and Ice.The journal of physical chemistry letters · 2024Article
- Surface stratification determines the interfacial water structure of simple electrolyte solutions.Nature chemistry · 2024Article
- First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects.Faraday discussions · 2024Article
- Multiscale Modeling of Aqueous Electric Double Layers.Chemical reviews · 2024Review
- Confining He Atoms in Diverse Ice-Phases: Examining the Stability of He Hydrate Crystals through DFT Approaches.Molecules (Basel, Switzerland) · 2023Article
- Fully First-Principles Surface Spectroscopy with Machine Learning.The journal of physical chemistry letters · 2023Article
- Polarization-Dependent Heterodyne-Detected Sum-Frequency Generation Spectroscopy as a Tool to Explore Surface Molecular Orientation and Ångström-Scale Depth Profiling.The journal of physical chemistry. B · 2022Review
- Predicting the substituent effects in the optical and electrochemical properties of N,N'-substituted isoindigos.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2021Article
- Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy.Scientific reports · 2021Article
- "On-The-Fly" Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.Molecules (Basel, Switzerland) · 2020Article
- Self-interaction error overbinds water clusters but cancels in structural energy differences.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Molecular Structure and Modeling of Water-Air and Ice-Air Interfaces Monitored by Sum-Frequency Generation.Chemical reviews · 2020Article
- Nature of Excess Hydrated Proton at the Water-Air Interface.Journal of the American Chemical Society · 2020Article
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Density functional theory-based molecular dynamics simulations are increasingly being used for simulating aqueous interfaces. Nonetheless, the choice of the appropriate density functional, critically affecting the outcome of the simulation, has remained arbitrary. Here, we assess the performance of various exchange-correlation (XC) functionals, based on the metrics relevant to sum-frequency generation spectroscopy. The structure and dynamics of water at the water-air interface are governed by heterogeneous intermolecular interactions, thereby providing a critical benchmark for XC functionals. We find that the XC functionals constrained by exact functional conditions (revPBE and revPBE0) with the dispersion correction show excellent performance. The poor performance of the empirically optimized density functional (M06-L) indicates the importance of satisfying the exact functional condition. Understanding the performance of different XC functionals can aid in resolving the controversial interpretation of the interfacial water structure and direct the design of novel, improved XC functionals better suited to describing the heterogeneous interactions in condensed phases.
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Registered trials
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