Sábháilte in:
| Príomhchruthaitheoirí: | Shi, Benjamin X., Rosen, Andrew S., Schäfer, Tobias, Grüneis, Andreas, Kapil, Venkat, Zen, Andrea, Michaelides, Angelos |
|---|---|
| Formáid: | Preprint |
| Foilsithe / Cruthaithe: |
2024
|
| Ábhair: | |
| Rochtain ar líne: | https://arxiv.org/abs/2412.17204 |
| Clibeanna: |
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Míreanna comhchosúla
Supporting data for "An accurate and efficient framework for modelling the surface chemistry of ionic materials"
de réir: Benjamin X. Shi, et al.
Foilsithe / Cruthaithe: (2025)
de réir: Benjamin X. Shi, et al.
Foilsithe / Cruthaithe: (2025)
How accurate are simulations and experiments for the lattice energies of molecular crystals?
de réir: Della Pia, Flaviano, et al.
Foilsithe / Cruthaithe: (2024)
de réir: Della Pia, Flaviano, et al.
Foilsithe / Cruthaithe: (2024)
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2026)
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2026)
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
de réir: Kaur, Harveen, et al.
Foilsithe / Cruthaithe: (2024)
de réir: Kaur, Harveen, et al.
Foilsithe / Cruthaithe: (2024)
The Wetting of H$_2$O by CO$_2$
de réir: Brookes, Samuel G. H., et al.
Foilsithe / Cruthaithe: (2024)
de réir: Brookes, Samuel G. H., et al.
Foilsithe / Cruthaithe: (2024)
Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals
de réir: Della Pia, Flaviano, et al.
Foilsithe / Cruthaithe: (2025)
de réir: Della Pia, Flaviano, et al.
Foilsithe / Cruthaithe: (2025)
Interaction between water and carbon nanostructures: How good are current density functional approximations?
de réir: Brandenburg, Jan Gerit, et al.
Foilsithe / Cruthaithe: (2019)
de réir: Brandenburg, Jan Gerit, et al.
Foilsithe / Cruthaithe: (2019)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2023)
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2023)
Nanoconfined superionic water is a molecular superionic
de réir: Coles, Samuel W., et al.
Foilsithe / Cruthaithe: (2025)
de réir: Coles, Samuel W., et al.
Foilsithe / Cruthaithe: (2025)
The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
de réir: Gawkowski, Mikołaj J., et al.
Foilsithe / Cruthaithe: (2025)
de réir: Gawkowski, Mikołaj J., et al.
Foilsithe / Cruthaithe: (2025)
CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
de réir: Brookes, Samuel G. H., et al.
Foilsithe / Cruthaithe: (2025)
de réir: Brookes, Samuel G. H., et al.
Foilsithe / Cruthaithe: (2025)
Introduction to machine learning potentials for atomistic simulations
de réir: Thiemann, Fabian L., et al.
Foilsithe / Cruthaithe: (2024)
de réir: Thiemann, Fabian L., et al.
Foilsithe / Cruthaithe: (2024)
Mechanisms for the Formation of Active Sites in Single-Atom Alloys
de réir: Karageorgiou, Ioannis, et al.
Foilsithe / Cruthaithe: (2025)
de réir: Karageorgiou, Ioannis, et al.
Foilsithe / Cruthaithe: (2025)
Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2024)
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2024)
Understanding Discrepancies of Wavefunction Theories for Large Molecules
de réir: Schäfer, Tobias, et al.
Foilsithe / Cruthaithe: (2024)
de réir: Schäfer, Tobias, et al.
Foilsithe / Cruthaithe: (2024)
A foundation model for atomistic materials chemistry
de réir: Batatia, Ilyes, et al.
Foilsithe / Cruthaithe: (2023)
de réir: Batatia, Ilyes, et al.
Foilsithe / Cruthaithe: (2023)
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations
de réir: Kapil, Venkat, et al.
Foilsithe / Cruthaithe: (2019)
de réir: Kapil, Venkat, et al.
Foilsithe / Cruthaithe: (2019)
The first-principles phase diagram of monolayer nanoconfined water
de réir: Kapil, Venkat, et al.
Foilsithe / Cruthaithe: (2021)
de réir: Kapil, Venkat, et al.
Foilsithe / Cruthaithe: (2021)
Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
de réir: Castro, Jorge, et al.
Foilsithe / Cruthaithe: (2025)
de réir: Castro, Jorge, et al.
Foilsithe / Cruthaithe: (2025)
On the increase of the melting temperature of water confined in one-dimensional nano-cavities
de réir: Della Pia, Flaviano, et al.
Foilsithe / Cruthaithe: (2024)
de réir: Della Pia, Flaviano, et al.
Foilsithe / Cruthaithe: (2024)
Practical and accurate density functionals for transition-metal heterogeneous catalysis
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2026)
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2026)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
de réir: O'Neill, Niamh, et al.
Foilsithe / Cruthaithe: (2025)
de réir: O'Neill, Niamh, et al.
Foilsithe / Cruthaithe: (2025)
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
de réir: Litman, Yair, et al.
Foilsithe / Cruthaithe: (2024)
de réir: Litman, Yair, et al.
Foilsithe / Cruthaithe: (2024)
How reproducible are first-principles simulations of liquid water?
de réir: ONeill, Niamh, et al.
Foilsithe / Cruthaithe: (2026)
de réir: ONeill, Niamh, et al.
Foilsithe / Cruthaithe: (2026)
Harmonic-to-anharmonic thermodynamic integration made simple using REG TI
de réir: Kapil, Venkat
Foilsithe / Cruthaithe: (2026)
de réir: Kapil, Venkat
Foilsithe / Cruthaithe: (2026)
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
de réir: O'Neill, Niamh, et al.
Foilsithe / Cruthaithe: (2023)
de réir: O'Neill, Niamh, et al.
Foilsithe / Cruthaithe: (2023)
Entropy governs the structure and reactivity of water dissociation under electric fields
de réir: Litman, Yair, et al.
Foilsithe / Cruthaithe: (2025)
de réir: Litman, Yair, et al.
Foilsithe / Cruthaithe: (2025)
Nuclear quantum effects induce superionic proton transport in nanoconfined water
de réir: Ravindra, Pavan, et al.
Foilsithe / Cruthaithe: (2024)
de réir: Ravindra, Pavan, et al.
Foilsithe / Cruthaithe: (2024)
Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
de réir: Wöckinger, Benjamin, et al.
Foilsithe / Cruthaithe: (2024)
de réir: Wöckinger, Benjamin, et al.
Foilsithe / Cruthaithe: (2024)
Ground-States for Metals from Converged Coupled Cluster Calculations
de réir: Schäfer, Tobias
Foilsithe / Cruthaithe: (2024)
de réir: Schäfer, Tobias
Foilsithe / Cruthaithe: (2024)
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
de réir: O'Neill, Niamh, et al.
Foilsithe / Cruthaithe: (2026)
de réir: O'Neill, Niamh, et al.
Foilsithe / Cruthaithe: (2026)
Coupled-cluster theory for the ground state and for excitations
de réir: Grüneis, Andreas, et al.
Foilsithe / Cruthaithe: (2024)
de réir: Grüneis, Andreas, et al.
Foilsithe / Cruthaithe: (2024)
Averting the infrared catastrophe in the gold standard of quantum chemistry
de réir: Masios, Nikolaos, et al.
Foilsithe / Cruthaithe: (2023)
de réir: Masios, Nikolaos, et al.
Foilsithe / Cruthaithe: (2023)
Sampling the reciprocal Coulomb potential in finite and anisotropic cells
de réir: Schäfer, Tobias, et al.
Foilsithe / Cruthaithe: (2023)
de réir: Schäfer, Tobias, et al.
Foilsithe / Cruthaithe: (2023)
Hamiltonian transformation for accurate and efficient band structure interpolation
de réir: Wu, Kai, et al.
Foilsithe / Cruthaithe: (2022)
de réir: Wu, Kai, et al.
Foilsithe / Cruthaithe: (2022)
Mathematical crystal chemistry II: Random search for ionic crystals and analysis on oxide crystals registered in ICSD
de réir: Koshoji, Ryotaro
Foilsithe / Cruthaithe: (2025)
de réir: Koshoji, Ryotaro
Foilsithe / Cruthaithe: (2025)
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
de réir: Rumson, Adrian F., et al.
Foilsithe / Cruthaithe: (2026)
de réir: Rumson, Adrian F., et al.
Foilsithe / Cruthaithe: (2026)
Orbital-interaction-aware deep learning model for efficient surface chemistry simulations
de réir: Zhang, Zhihao, et al.
Foilsithe / Cruthaithe: (2025)
de réir: Zhang, Zhihao, et al.
Foilsithe / Cruthaithe: (2025)
How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
de réir: Kuryla, Domantas, et al.
Foilsithe / Cruthaithe: (2025)
de réir: Kuryla, Domantas, et al.
Foilsithe / Cruthaithe: (2025)
Quasi-one-dimensional hydrogen bonding in nanoconfined ice
de réir: Ravindra, Pavan, et al.
Foilsithe / Cruthaithe: (2023)
de réir: Ravindra, Pavan, et al.
Foilsithe / Cruthaithe: (2023)
Míreanna comhchosúla
-
Supporting data for "An accurate and efficient framework for modelling the surface chemistry of ionic materials"
de réir: Benjamin X. Shi, et al.
Foilsithe / Cruthaithe: (2025) -
How accurate are simulations and experiments for the lattice energies of molecular crystals?
de réir: Della Pia, Flaviano, et al.
Foilsithe / Cruthaithe: (2024) -
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2026) -
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
de réir: Kaur, Harveen, et al.
Foilsithe / Cruthaithe: (2024) -
The Wetting of H$_2$O by CO$_2$
de réir: Brookes, Samuel G. H., et al.
Foilsithe / Cruthaithe: (2024)