An accurate and efficient framework for modelling the surface chemistry of ionic materials
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | Shi, Benjamin X., Rosen, Andrew S., Schäfer, Tobias, Grüneis, Andreas, Kapil, Venkat, Zen, Andrea, Michaelides, Angelos |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Documents similaires
Supporting data for "An accurate and efficient framework for modelling the surface chemistry of ionic materials"
par: Benjamin X. Shi, et autres
Publié: (2025)
par: Benjamin X. Shi, et autres
Publié: (2025)
How accurate are simulations and experiments for the lattice energies of molecular crystals?
par: Della Pia, Flaviano, et autres
Publié: (2024)
par: Della Pia, Flaviano, et autres
Publié: (2024)
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
par: Shi, Benjamin X., et autres
Publié: (2026)
par: Shi, Benjamin X., et autres
Publié: (2026)
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
par: Kaur, Harveen, et autres
Publié: (2024)
par: Kaur, Harveen, et autres
Publié: (2024)
The Wetting of H$_2$O by CO$_2$
par: Brookes, Samuel G. H., et autres
Publié: (2024)
par: Brookes, Samuel G. H., et autres
Publié: (2024)
Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals
par: Della Pia, Flaviano, et autres
Publié: (2025)
par: Della Pia, Flaviano, et autres
Publié: (2025)
Interaction between water and carbon nanostructures: How good are current density functional approximations?
par: Brandenburg, Jan Gerit, et autres
Publié: (2019)
par: Brandenburg, Jan Gerit, et autres
Publié: (2019)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
par: Shi, Benjamin X., et autres
Publié: (2023)
par: Shi, Benjamin X., et autres
Publié: (2023)
The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
par: Gawkowski, Mikołaj J., et autres
Publié: (2025)
par: Gawkowski, Mikołaj J., et autres
Publié: (2025)
Nanoconfined superionic water is a molecular superionic
par: Coles, Samuel W., et autres
Publié: (2025)
par: Coles, Samuel W., et autres
Publié: (2025)
CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
par: Brookes, Samuel G. H., et autres
Publié: (2025)
par: Brookes, Samuel G. H., et autres
Publié: (2025)
Mechanisms for the Formation of Active Sites in Single-Atom Alloys
par: Karageorgiou, Ioannis, et autres
Publié: (2025)
par: Karageorgiou, Ioannis, et autres
Publié: (2025)
Introduction to machine learning potentials for atomistic simulations
par: Thiemann, Fabian L., et autres
Publié: (2024)
par: Thiemann, Fabian L., et autres
Publié: (2024)
Understanding Discrepancies of Wavefunction Theories for Large Molecules
par: Schäfer, Tobias, et autres
Publié: (2024)
par: Schäfer, Tobias, et autres
Publié: (2024)
A foundation model for atomistic materials chemistry
par: Batatia, Ilyes, et autres
Publié: (2023)
par: Batatia, Ilyes, et autres
Publié: (2023)
Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
par: Shi, Benjamin X., et autres
Publié: (2024)
par: Shi, Benjamin X., et autres
Publié: (2024)
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations
par: Kapil, Venkat, et autres
Publié: (2019)
par: Kapil, Venkat, et autres
Publié: (2019)
Practical and accurate density functionals for transition-metal heterogeneous catalysis
par: Shi, Benjamin X., et autres
Publié: (2026)
par: Shi, Benjamin X., et autres
Publié: (2026)
Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
par: Castro, Jorge, et autres
Publié: (2025)
par: Castro, Jorge, et autres
Publié: (2025)
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
par: Litman, Yair, et autres
Publié: (2024)
par: Litman, Yair, et autres
Publié: (2024)
Harmonic-to-anharmonic thermodynamic integration made simple using REG TI
par: Kapil, Venkat
Publié: (2026)
par: Kapil, Venkat
Publié: (2026)
On the increase of the melting temperature of water confined in one-dimensional nano-cavities
par: Della Pia, Flaviano, et autres
Publié: (2024)
par: Della Pia, Flaviano, et autres
Publié: (2024)
Ground-States for Metals from Converged Coupled Cluster Calculations
par: Schäfer, Tobias
Publié: (2024)
par: Schäfer, Tobias
Publié: (2024)
The first-principles phase diagram of monolayer nanoconfined water
par: Kapil, Venkat, et autres
Publié: (2021)
par: Kapil, Venkat, et autres
Publié: (2021)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
par: O'Neill, Niamh, et autres
Publié: (2025)
par: O'Neill, Niamh, et autres
Publié: (2025)
Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
par: Wöckinger, Benjamin, et autres
Publié: (2024)
par: Wöckinger, Benjamin, et autres
Publié: (2024)
Entropy governs the structure and reactivity of water dissociation under electric fields
par: Litman, Yair, et autres
Publié: (2025)
par: Litman, Yair, et autres
Publié: (2025)
How reproducible are first-principles simulations of liquid water?
par: ONeill, Niamh, et autres
Publié: (2026)
par: ONeill, Niamh, et autres
Publié: (2026)
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
par: O'Neill, Niamh, et autres
Publié: (2023)
par: O'Neill, Niamh, et autres
Publié: (2023)
Averting the infrared catastrophe in the gold standard of quantum chemistry
par: Masios, Nikolaos, et autres
Publié: (2023)
par: Masios, Nikolaos, et autres
Publié: (2023)
Nuclear quantum effects induce superionic proton transport in nanoconfined water
par: Ravindra, Pavan, et autres
Publié: (2024)
par: Ravindra, Pavan, et autres
Publié: (2024)
Coupled-cluster theory for the ground state and for excitations
par: Grüneis, Andreas, et autres
Publié: (2024)
par: Grüneis, Andreas, et autres
Publié: (2024)
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
par: O'Neill, Niamh, et autres
Publié: (2026)
par: O'Neill, Niamh, et autres
Publié: (2026)
Sampling the reciprocal Coulomb potential in finite and anisotropic cells
par: Schäfer, Tobias, et autres
Publié: (2023)
par: Schäfer, Tobias, et autres
Publié: (2023)
Mathematical crystal chemistry II: Random search for ionic crystals and analysis on oxide crystals registered in ICSD
par: Koshoji, Ryotaro
Publié: (2025)
par: Koshoji, Ryotaro
Publié: (2025)
Hamiltonian transformation for accurate and efficient band structure interpolation
par: Wu, Kai, et autres
Publié: (2022)
par: Wu, Kai, et autres
Publié: (2022)
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
par: Rumson, Adrian F., et autres
Publié: (2026)
par: Rumson, Adrian F., et autres
Publié: (2026)
Orbital-interaction-aware deep learning model for efficient surface chemistry simulations
par: Zhang, Zhihao, et autres
Publié: (2025)
par: Zhang, Zhihao, et autres
Publié: (2025)
The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
par: Sagredo, Francisca, et autres
Publié: (2025)
par: Sagredo, Francisca, et autres
Publié: (2025)
How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
par: Kuryla, Domantas, et autres
Publié: (2025)
par: Kuryla, Domantas, et autres
Publié: (2025)
Documents similaires
-
Supporting data for "An accurate and efficient framework for modelling the surface chemistry of ionic materials"
par: Benjamin X. Shi, et autres
Publié: (2025) -
How accurate are simulations and experiments for the lattice energies of molecular crystals?
par: Della Pia, Flaviano, et autres
Publié: (2024) -
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
par: Shi, Benjamin X., et autres
Publié: (2026) -
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
par: Kaur, Harveen, et autres
Publié: (2024) -
The Wetting of H$_2$O by CO$_2$
par: Brookes, Samuel G. H., et autres
Publié: (2024)