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Bibliográfalaš dieđut
Váldodahkkit:	Shi, Benjamin X., Berkelbach, Timothy C.
Materiálatiipa:	Preprint
Almmustuhtton:	2026
Fáttát:	Materials Science Chemical Physics Computational Physics
Liŋkkat:	https://arxiv.org/abs/2602.14962
Fáddágilkorat:	Lasit fáddágilkoriid Eai fáddágilkorat, Lasit vuosttaš fáddágilkora!

Geahča maid

How accurate are foundational machine learning interatomic potentials for heterogeneous catalysis?
Dahkki: Kempen, Luuk H. E., et al.
Almmustuhtton: (2025)

Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates
Dahkki: Jasrasaria, Dipti, et al.
Almmustuhtton: (2024)

Nonperturbative Simulation of Anharmonic Rattler Dynamics in Type-I Clathrates with Vibrational Dynamical Mean-Field Theory
Dahkki: Jasrasaria, Dipti, et al.
Almmustuhtton: (2024)

Theory of Acoustic Polarons in the Two-Dimensional SSH Model Applied to the Layered Superatomic Semiconductor Re6Se8Cl2
Dahkki: Shih, Petra, et al.
Almmustuhtton: (2024)

Assessing exchange-correlation functionals for heterogeneous catalysis of nitrogen species
Dahkki: Kim, Honghui, et al.
Almmustuhtton: (2024)

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

Periodic Local Coupled-Cluster Theory for Insulators and Metals
Dahkki: Ye, Hong-Zhou, et al.
Almmustuhtton: (2024)

Ab initio surface chemistry with chemical accuracy
Dahkki: Ye, Hong-Zhou, et al.
Almmustuhtton: (2023)

Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
Dahkki: Ye, Hong-Zhou, et al.
Almmustuhtton: (2023)

Core binding energies of solids with periodic EOM-CCSD
Dahkki: Vo, Ethan A., et al.
Almmustuhtton: (2025)

Diabatic states of charge transfer with constrained charge equilibration
Dahkki: Kundu, Sohang, et al.
Almmustuhtton: (2024)

Conductivity of an electron coupled to anharmonic phonons
Dahkki: Fetherolf, Jonathan H., et al.
Almmustuhtton: (2022)

Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials
Dahkki: Kundu, Sohang, et al.
Almmustuhtton: (2025)

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

He-Mg compounds and helium-driven nonmetal transition in metallic magnesium
Dahkki: Huang, Y. S., et al.
Almmustuhtton: (2025)

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

Real-space Hubbard-corrected density functional theory
Dahkki: Bhowmik, Sayan, et al.
Almmustuhtton: (2025)

Efficient real space formalism for hybrid density functionals
Dahkki: Jing, Xin, et al.
Almmustuhtton: (2024)

Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
Dahkki: Kelley, Michelle M., et al.
Almmustuhtton: (2024)

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

Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
Dahkki: Bazantes, Jorge Vega, et al.
Almmustuhtton: (2026)

Can machines learn density functionals? Past, present, and future of ML in DFT
Dahkki: Akashi, Ryosuke, et al.
Almmustuhtton: (2025)

Looping metal-support interaction in heterogeneous catalysts during redox reactions
Dahkki: Pan, Yue, et al.
Almmustuhtton: (2025)

Towards an understanding of magnesium in a biological environment: A density functional theory study
Dahkki: Naurin, Miranda, et al.
Almmustuhtton: (2026)

Cyclic- and helical-symmetry-adapted phonon formalism within density functional perturbation theory
Dahkki: Sharma, Abhiraj, et al.
Almmustuhtton: (2026)

Gibbs free energies of Fe clusters can be approximated by Tolman correction to accurately model cluster nucleation and growth
Dahkki: Khrabry, Alexander, et al.
Almmustuhtton: (2024)

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

Machine learning the derivative discontinuity of density-functional theory
Dahkki: Gedeon, Johannes, et al.
Almmustuhtton: (2021)

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

Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry
Dahkki: Vo, Ethan A., et al.
Almmustuhtton: (2026)

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

Mode-selective Raman imaging of metal-organic frameworks reveals surface heterogeneities of single HKUST-1 crystals
Dahkki: Ferreira, Matheus Esteves, et al.
Almmustuhtton: (2024)

Maximum entropy mediated liquid-to-solid nucleation and transition
Dahkki: Dammann, Lars, et al.
Almmustuhtton: (2024)

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

Revisiting density-functional theory of the total current density
Dahkki: Laestadius, Andre, et al.
Almmustuhtton: (2020)

Magnetic properties of layered hybrid organic-inorganic metal-halide perovskites: transition metal, organic cation and perovskite phase effects
Dahkki: Asensio, Yaiza, et al.
Almmustuhtton: (2024)

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

Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
Dahkki: Pasquier, Rémi, et al.
Almmustuhtton: (2025)

Automated all-functionals infrared and Raman spectra
Dahkki: Bastonero, Lorenzo, et al.
Almmustuhtton: (2023)

Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
Dahkki: Kanungo, Bikash, et al.
Almmustuhtton: (2024)