ArticleNature communications2023
Extending density functional theory with near chemical accuracy beyond pure water.
Article in Nature communications, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
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Who cites it
11 citing papers in PubMed.
- An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group Systems.Journal of computational chemistry · 2026Article
- Accurate density functional theory for noncovalent interactions in charged systems.Science advances · 2026Article
- Real-space machine learning of correlation density functionals.Nature communications · 2025Article
- Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials.Journal of chemical information and modeling · 2025Article
- Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources.Journal of chemical theory and computation · 2025Article
- Vibrational Partition Functions from Bond Order and Populations Relationships.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- A Robust and Versatile QM/MM Interface for Molecular Dynamics in GROMOS.Journal of computational chemistry · 2025Article
- Ab Initio Predictions of Adsorption in Flexible Metal-Organic Frameworks for Water Harvesting Applications.Journal of the American Chemical Society · 2025Article
- Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals Interaction.The journal of physical chemistry letters · 2024Article
- The Potential of Neural Network Potentials.ACS physical chemistry Au · 2024Review
- Simple and Efficient Route toward Improved Energetics within the Framework of Density-Corrected Density Functional Theory.Journal of chemical theory and computation · 2023Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all its phases, but only when its density is corrected. This is a crucial step toward first-principles biosimulations. However, weak dispersion forces are ubiquitous and play a key role in noncovalent interactions among biomolecules, but are not included in the new approach. Moreover, naïve inclusion of dispersion in HF-SCAN ruins its high accuracy for pure water. Here we show that systematic application of the principles of density-corrected DFT yields a functional (HF-r
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Registered trials
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