ArticleNature communications2023
Realistic phase diagram of water from "first principles" data-driven quantum simulations.
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 29 papers.
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Who cites it
29 citing papers in PubMed.
- Evidence for multi-LiNature · 2026Article
- Computational Methods for Molecular Dynamics of Supercooled Water Between 200 and 273 K.Entropy (Basel, Switzerland) · 2026Review
- A local structural basis to distinguish amorphous ices.Nature communications · 2026Article
- NNP/CG-MM: Embedding of All-Atom Neural Network Potentials into a Coarse-Grained Molecular Mechanics Environment.Journal of chemical theory and computation · 2026Article
- Infrared Spectroscopy of Protonated Water Clusters via the Quantum Thermal Bath Method and Highly Accurate Machine-Learned Potentials.The journal of physical chemistry. A · 2026Article
- A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids.Journal of chemical theory and computation · 2026Article
- Scalable, Low-Cost, Freeze-Resistant Hydrogels by Alkali-Polyphenol-Triggered Polymerization for Low-Temperature Self-Powered Triboelectric Sensor.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Energy landscape statistics and thermodynamics of a machine-learned model of water.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- First-principles insights into lead-free KJournal of molecular modeling · 2026Article
- Direct observation of liquid-liquid phase coexistence in deeply supercooled water using an accurate polarizable multipole model.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Surface structure of water from soft X-ray second harmonic generation.Nature communications · 2025Article
- Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.Journal of chemical theory and computation · 2025Article
- Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations.Journal of chemical theory and computation · 2025Article
- Combined isochoric processes of freezing and supercooling.NPJ science of food · 2025Article
- Computational investigation of water glasses using machine-learning potentials.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Calculating a Phase Diagram of a Simple Water Model Using Unsupervised Machine Learning on Simulation Data.Journal of chemical theory and computation · 2025Article
- A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field.Acta crystallographica. Section A, Foundations and advances · 2025Article
- Morphology of lithium halides in tetrahydrofuran from molecular dynamics with machine learning potentials.Chemical science · 2024Article
- Revisiting the Thickness of the Air-Water Interface from Two Extremes of Interface Hydrogen Bond Dynamics.Journal of chemical theory and computation · 2024Article
- Nuclear Quantum Effects on the Electronic Structure of Water and Ice.The journal of physical chemistry letters · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Since the experimental characterization of the low-pressure region of water's phase diagram in the early 1900s, scientists have been on a quest to understand the thermodynamic stability of ice polymorphs on the molecular level. In this study, we demonstrate that combining the MB-pol data-driven many-body potential for water, which was rigorously derived from "first principles" and exhibits chemical accuracy, with advanced enhanced-sampling algorithms, which correctly describe the quantum nature of molecular motion and thermodynamic equilibria, enables computer simulations of water's phase diagram with an unprecedented level of realism. Besides providing fundamental insights into how enthalpic, entropic, and nuclear quantum effects shape the free-energy landscape of water, we demonstrate that recent progress in "first principles" data-driven simulations, which rigorously encode many-body molecular interactions, has opened the door to realistic computational studies of complex molecular systems, bridging the gap between experiments and simulations.
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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.