:: Library Catalog

Imagen de Portada

Guardado en:

Detalles Bibliográficos
Autores principales:	Agosta, Lorenzo, Dzugutov, Mikhail, Briels, Wim, Hermansson, Kersti
Formato:	Preprint
Publicado:	2023
Materias:	Materials Science Chemical Physics Computational Physics
Acceso en línea:	https://arxiv.org/abs/2311.00329
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Water under hydrophobic confinement: entropy and diffusion
por: Agosta, Lorenzo, et al.
Publicado: (2024)

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

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

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

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
por: Della Pia, Flaviano, et al.
Publicado: (2025)

Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials
por: Krondorfer, Johannes K., et al.
Publicado: (2025)

Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys
por: Messina, Luca, et al.
Publicado: (2019)

Coupled reaction and diffusion governing interface evolution in solid-state batteries
por: Ding, Jingxuan, et al.
Publicado: (2025)

Probing growth precursor diffusion lengths by inter-surface diffusion
por: Janssens, Stoffel D., et al.
Publicado: (2025)

Crystallisation kinetics of supercooled liquid palladium
por: Kostera, Zuzanna, et al.
Publicado: (2026)

A mesoscale phase-field model of intergranular liquid lithium corrosion of ferritic/martensitic steels
por: Lhoest, A., et al.
Publicado: (2025)

Generating new coordination compounds via multireference simulations, genetic algorithms and machine learning: the case of Co(II) molecular magnets
por: Frangoulis, Lion, et al.
Publicado: (2025)

Molecular dynamics simulation of high slip flow of water confined between graphene nanochannels at experimentally accessible strain rates
por: Civello, Carmelo, et al.
Publicado: (2026)

Revealing excess protons in the infrared spectrum of liquid water
por: Artemov, V. G., et al.
Publicado: (2019)

Competing excitonic couplings as origin of mimicked phase transitions in zinc-phthalocyanine single crystals
por: Schraut-May, Lisa, et al.
Publicado: (2025)

Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design
por: Weinreich, Jan, et al.
Publicado: (2024)

Nonequilibrium relaxation exponentially delays the onset of quantum diffusion
por: Bhattacharyya, Srijan, et al.
Publicado: (2024)

Solid-liquid coexistence of the noble elements. I. Theory illustrated by the case of argon
por: Singh, Aditya N., et al.
Publicado: (2020)

An atomistic approach for modeling of polarizability and Raman scattering of water clusters and liquid water
por: Paul, Atanu, et al.
Publicado: (2025)

Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces
por: Schlaich, Alexander, et al.
Publicado: (2020)

Evidence for supramolecular dynamics of non-hydrogen bonding polar van der Waals liquids
por: Patil, Shalin, et al.
Publicado: (2025)

Ultrahigh ion diffusion in oxide crystal by engineering the interfacial transporter channels
por: Li, Liang, et al.
Publicado: (2022)

Solvated electrons in polar liquids as epsilon-near-zero materials tunable in the terahertz frequency range
por: Runge, Matthias, et al.
Publicado: (2025)

Thin-wall Single-crystal Gold Nanoelectrodes towards Advanced Chemical Probing and Imaging
por: Sabzehparvar, Milad, et al.
Publicado: (2025)

Effect of uniaxial compressive stress on polarization switching and domain wall formation in tetragonal phase BaTiO3 via machine learning potential
por: Chen, Po-Yen, et al.
Publicado: (2026)

Ion correlations explain kinetic selectivity in diffusion-limited solid state synthesis reactions
por: Karan, Vir, et al.
Publicado: (2025)

Global Impact and Balancing Act: Deciphering the Effect of Fluorination on B1s Binding Energies in Fluorinated $h$-BN Nanosheets
por: Xiao, Yang, et al.
Publicado: (2023)

Unsupervised learning of representative local atomic arrangements in molecular dynamics data
por: Roncoroni, Fabrice, et al.
Publicado: (2023)

Equivariant neural network for Green's functions of molecules and materials
por: Dong, Xinyang, et al.
Publicado: (2023)

Full Breit Hamiltonian in the Multiwavelets Framework
por: Tantardini, Christian, et al.
Publicado: (2023)

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
por: Nakano, Kousuke, et al.
Publicado: (2023)

DPA-2: a large atomic model as a multi-task learner
por: Zhang, Duo, et al.
Publicado: (2023)

Exact and model exchange-correlation potentials for open-shell systems
por: Kanungo, Bikash, et al.
Publicado: (2023)

Optical properties and exciton transfer between N-heterocyclic carbene iridium (III) complexes for blue light-emitting diode applications from first principles
por: Lebedeva, Irina V., et al.
Publicado: (2023)

Nonlocal Machine-Learned Exchange Functional for Molecules and Solids
por: Bystrom, Kyle, et al.
Publicado: (2023)

Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
por: Kar, Ritama, et al.
Publicado: (2023)

CH$_4$ and CO$_2$ Adsorption Mechanisms on Monolayer Graphenylene and their Effects on Optical and Electronic Properties
por: Aligayev, A., et al.
Publicado: (2023)

Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
por: Cui, Zhi-Hao, et al.
Publicado: (2023)

Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
por: Nakano, Kousuke, et al.
Publicado: (2023)

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