Cover Image

An accurate and efficient framework for modelling the surface chemistry of ionic materials

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Shi, Benjamin X., Rosen, Andrew S., Schäfer, Tobias, Grüneis, Andreas, Kapil, Venkat, Zen, Andrea, Michaelides, Angelos
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Supporting data for "An accurate and efficient framework for modelling the surface chemistry of ionic materials"
by: Benjamin X. Shi, et al.
Published: (2025)

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

Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
by: Shi, Benjamin X., et al.
Published: (2026)

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

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

Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals
by: Della Pia, Flaviano, et al.
Published: (2025)

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

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

The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
by: Gawkowski, Mikołaj J., et al.
Published: (2025)

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

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

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

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

Understanding Discrepancies of Wavefunction Theories for Large Molecules
by: Schäfer, Tobias, et al.
Published: (2024)

A foundation model for atomistic materials chemistry
by: Batatia, Ilyes, et al.
Published: (2023)

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

Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations
by: Kapil, Venkat, et al.
Published: (2019)

Practical and accurate density functionals for transition-metal heterogeneous catalysis
by: Shi, Benjamin X., et al.
Published: (2026)

Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
by: Castro, Jorge, et al.
Published: (2025)

i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
by: Litman, Yair, et al.
Published: (2024)

Harmonic-to-anharmonic thermodynamic integration made simple using REG TI
by: Kapil, Venkat
Published: (2026)

On the increase of the melting temperature of water confined in one-dimensional nano-cavities
by: Della Pia, Flaviano, et al.
Published: (2024)

Ground-States for Metals from Converged Coupled Cluster Calculations
by: Schäfer, Tobias
Published: (2024)

The first-principles phase diagram of monolayer nanoconfined water
by: Kapil, Venkat, et al.
Published: (2021)

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

Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
by: Wöckinger, Benjamin, et al.
Published: (2024)

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

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

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
by: O'Neill, Niamh, et al.
Published: (2023)

Averting the infrared catastrophe in the gold standard of quantum chemistry
by: Masios, Nikolaos, et al.
Published: (2023)

Nuclear quantum effects induce superionic proton transport in nanoconfined water
by: Ravindra, Pavan, et al.
Published: (2024)

Coupled-cluster theory for the ground state and for excitations
by: Grüneis, Andreas, et al.
Published: (2024)

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

Sampling the reciprocal Coulomb potential in finite and anisotropic cells
by: Schäfer, Tobias, et al.
Published: (2023)

Mathematical crystal chemistry II: Random search for ionic crystals and analysis on oxide crystals registered in ICSD
by: Koshoji, Ryotaro
Published: (2025)

Hamiltonian transformation for accurate and efficient band structure interpolation
by: Wu, Kai, et al.
Published: (2022)

The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
by: Rumson, Adrian F., et al.
Published: (2026)

Orbital-interaction-aware deep learning model for efficient surface chemistry simulations
by: Zhang, Zhihao, et al.
Published: (2025)

The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
by: Sagredo, Francisca, et al.
Published: (2025)

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