Copertina

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	O'Neill, Niamh, Shi, Benjamin X., Fong, Kara, Michaelides, Angelos, Schran, Christoph
Natura:	Preprint
Pubblicazione:	2023
Soggetti:	Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Introduction to machine learning potentials for atomistic simulations
di: Thiemann, Fabian L., et al.
Pubblicazione: (2024)

From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
di: O'Neill, Niamh, et al.
Pubblicazione: (2026)

Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
di: O'Neill, Niamh, et al.
Pubblicazione: (2025)

Protons accumulate at the graphene-water interface
di: Advincula, Xavier R., et al.
Pubblicazione: (2024)

When Is Nanoconfined Water Different From Interfacial Water?
di: Advincula, Xavier R., et al.
Pubblicazione: (2025)

Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces
di: Advincula, Xavier R., et al.
Pubblicazione: (2025)

Cutting Through the Noise: On-the-fly Outlier Detection for Robust Training of Machine Learning Interatomic Potentials
di: Lam, Terry C. W., et al.
Pubblicazione: (2026)

How reactive is water at the nanoscale and how to control it?
di: Advincula, Xavier R., et al.
Pubblicazione: (2025)

CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
di: Brookes, Samuel G. H., et al.
Pubblicazione: (2025)

False Metallization in Short-Ranged Machine Learned Interatomic Potentials
di: Parker, Isaac J., et al.
Pubblicazione: (2026)

The Wetting of H$_2$O by CO$_2$
di: Brookes, Samuel G. H., et al.
Pubblicazione: (2024)

Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution
di: Sayer, Thomas, et al.
Pubblicazione: (2017)

Atomic scale insights into NaCl nucleation in nanoconfined environments
di: Wang, Ruiyu, et al.
Pubblicazione: (2024)

Corrosion of Stainless Steel in Deaerated NaCl Solutions
di: Fang Xue, et al.
Pubblicazione: (2025)

How reproducible are first-principles simulations of liquid water?
di: ONeill, Niamh, et al.
Pubblicazione: (2026)

Assessment of Hydrate Prediction Software for MEG–Water–NaCl Systems
di: Carys M. Bloomfield, et al.
Pubblicazione: (2026)

Entropy governs the structure and reactivity of water dissociation under electric fields
di: Litman, Yair, et al.
Pubblicazione: (2025)

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
di: Shi, Benjamin X., et al.
Pubblicazione: (2023)

Tracking Microhydration of the NaCl Rocksalt Molecule in Helium Nanodroplets by Penning Ionization Electron Spectroscopy
di: Ltaief, Ltaief Ben, et al.
Pubblicazione: (2025)

Best Practices for Fitting Machine Learning Interatomic Potentials for Molten Salts: A Case Study Using NaCl-MgCl2
di: Attarian, Siamak, et al.
Pubblicazione: (2024)

Nanoconfined superionic water is a molecular superionic
di: Coles, Samuel W., et al.
Pubblicazione: (2025)

Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface
di: Wang, Yongkang, et al.
Pubblicazione: (2025)

Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?
di: Wang, Ruiyu, et al.
Pubblicazione: (2023)

Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study
di: Blazquez, S., et al.
Pubblicazione: (2024)

Mechanisms for the Formation of Active Sites in Single-Atom Alloys
di: Karageorgiou, Ioannis, et al.
Pubblicazione: (2025)

Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
di: Shi, Benjamin X., et al.
Pubblicazione: (2024)

An accurate and efficient framework for modelling the surface chemistry of ionic materials
di: Shi, Benjamin X., et al.
Pubblicazione: (2024)

How Crystalline is Low-Density Amorphous Ice?
di: Davies, Michael Benedict, et al.
Pubblicazione: (2023)

Direct calculation of the planar NaCl-aqueous solution interfacial free energy at the solubility limit
di: Sanchez-Burgos, Ignacio, et al.
Pubblicazione: (2022)

How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
di: Kuryla, Domantas, et al.
Pubblicazione: (2025)

Clay Edges Are Dynamic Proton-conducting Networks Modulated by Structure and pH
di: Feng, Yixuan, et al.
Pubblicazione: (2025)

Thermodynamic modelling of gas hydrate dissociation conditions in porous medium in the presence of NaCl /methanol aqueous solution
di: Samira Hashemzadeh, et al.
Pubblicazione: (2024)

Electron Attachment Induced Shape Resonances in AT Base Pairs
di: Arora, Sneha, et al.
Pubblicazione: (2026)

Liquid-vapor critical behavior of the TIP4P/2005 water model: effects of NaCl solutes and hydrophobic confinement
di: Sharma, Mayank, et al.
Pubblicazione: (2026)

Interaction between water and carbon nanostructures: How good are current density functional approximations?
di: Brandenburg, Jan Gerit, et al.
Pubblicazione: (2019)

How accurate are simulations and experiments for the lattice energies of molecular crystals?
di: Della Pia, Flaviano, et al.
Pubblicazione: (2024)

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
di: Fouda, Adam E. A., et al.
Pubblicazione: (2025)

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
di: Kaur, Harveen, et al.
Pubblicazione: (2024)

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion-Pairing
di: Bian, Xuezhi, et al.
Pubblicazione: (2026)

In situ 2D visualization of hydrogen entry into Zn-coated steels in NaCl solutions: Roles of Zn dissolution and potential distribution
di: Kakinuma, Hiroshi, et al.
Pubblicazione: (2025)