:: Library Catalog

Íomhá chlúdaigh

Sábháilte in:

Sonraí bibleagrafaíochta
Príomhchruthaitheoirí:	Shi, Benjamin X., Rosen, Andrew S., Schäfer, Tobias, Grüneis, Andreas, Kapil, Venkat, Zen, Andrea, Michaelides, Angelos
Formáid:	Preprint
Foilsithe / Cruthaithe:	2024
Ábhair:	Chemical Physics Materials Science
Rochtain ar líne:	https://arxiv.org/abs/2412.17204
Clibeanna:	Cuir clib leis Níl clibeanna ann, Bí ar an gcéad duine le clib a chur leis an taifead seo!

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)

Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals
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)

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
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)

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)

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)

Introduction to machine learning potentials for atomistic simulations
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)

Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
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)

A foundation model for atomistic materials chemistry
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)

The first-principles phase diagram of monolayer nanoconfined water
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)

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)

Practical and accurate density functionals for transition-metal heterogeneous catalysis
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)

i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
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)

Harmonic-to-anharmonic thermodynamic integration made simple using REG TI
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)

Entropy governs the structure and reactivity of water dissociation under electric fields
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)

Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
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)

From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
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)

Averting the infrared catastrophe in the gold standard of quantum chemistry
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)

Hamiltonian transformation for accurate and efficient band structure interpolation
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)

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)

Orbital-interaction-aware deep learning model for efficient surface chemistry simulations
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)

Quasi-one-dimensional hydrogen bonding in nanoconfined ice
de réir: Ravindra, Pavan, et al.
Foilsithe / Cruthaithe: (2023)