Imagen de Portada

\emph{Ab initio} derivation of the crystal field parameters for lanthanide ions: The f$^1$ case

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Sergentu, Dumitru-Claudiu, Duplaix-Rata, Gwenhaël, Humelnicu, Ionel, Guennic, Boris Le, Maurice, Rémi
Formato:	Preprint
Publicado:	2025
Materias:	Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

The resolution of the weak-exchange limit made rigorous, simple and general in binuclear complexes
por: Sergentu, Dumitru-Claudiu, et al.
Publicado: (2023)

Ab initio study of highly charged ion-induced Coulomb explosion imaging
por: Viveiros, Misa, et al.
Publicado: (2025)

Ab initio calculations of molecular double Auger decay rates
por: Kolorenč, Přemysl
Publicado: (2024)

Ab initio study on the dynamics and spectroscopy of collective rovibrational polaritons
por: Szidarovszky, Tamás
Publicado: (2024)

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

Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks
por: Širůček, Jakub, et al.
Publicado: (2025)

Ab initio computation of Auger decay in heavy metals: zinc about it
por: Ferino-Pérez, Anthuan, et al.
Publicado: (2024)

Regularized Perturbation Theory for Ab initio Solids
por: Chen, Meng-Fu, et al.
Publicado: (2025)

Ab initio thermodynamics of liquid and solid water
por: Cheng, Bingqing, et al.
Publicado: (2018)

Ab initio insights into plasmonic and strong-field contributions to H$_2$ dissociation on silver nanoshells
por: Koval, Natalia E., et al.
Publicado: (2025)

Making peace with random phases: Ab initio conical intersection dynamics in random gauges
por: Zhu, Xiaotong, et al.
Publicado: (2024)

Application of a spherically averaged pair potential in \emph{ab initio} path integral Monte Carlo simulations of the warm dense electron gas
por: Dornheim, Tobias, et al.
Publicado: (2025)

Ab initio intermolecular interactions mediate thermochemically real-fluid effects that affect system reactivity
por: Wang, Mingrui, et al.
Publicado: (2024)

Ab initio extended Hubbard model of short polyenes for efficient quantum computing
por: Yoshida, Yuichiro, et al.
Publicado: (2024)

Ab initio study on photocatalytic properties of PtSSe-WXY Janus heterostructures
por: Shastri, Shivprasad S., et al.
Publicado: (2025)

Surface-enhanced Raman scattering and density functional theory study of selected-lanthanide-citrate complexes (lanthanide: La, Ce, Pr, Nd, Sm, Eu, and Gd)
por: Jin, Hao, et al.
Publicado: (2025)

Ab initio Simulations of EMI-BF4 Neutral-Surface Interactions in Electrospray Thrusters
por: Laws, Nicholas, et al.
Publicado: (2025)

Ab initio treatment of molecular Coster-Kronig decay using complex-scaled equation-of-motion coupled-cluster theory
por: Drennhaus, Jan Philipp, et al.
Publicado: (2024)

Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
por: Piaggi, Pablo M., et al.
Publicado: (2024)

Ab initio quantum many-body description of superconducting trends in the cuprates
por: Cui, Zhi-Hao, et al.
Publicado: (2023)

Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems
por: Scherbela, Michael, et al.
Publicado: (2025)

Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite
por: Angulo, Gilberto A. Alou, et al.
Publicado: (2024)

Ab initio relativistic treatment of the intercombination $a^3Π-X^1Σ^+$ Cameron system of the CO molecule
por: Mosyagin, Nikolai S., et al.
Publicado: (2020)

Convolutional neural network approach to ion Coulomb crystal image analysis
por: Allsopp, James, et al.
Publicado: (2025)

Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
por: Schätzle, Zeno, et al.
Publicado: (2025)

Ab initio study of electronic states and radiative properties of the AcF molecule
por: Skripnikov, Leonid V., et al.
Publicado: (2023)

Ab initio calculation of electronic band structure of Cd$_{1-x}$Fe$_x$Se
por: Mehrabova, Matanat A., et al.
Publicado: (2025)

Watching lanthanide nanoparticles one at a time: characterization of their photoluminescence dynamics at the single nanoparticle level
por: Veedu, Malavika Kayyil, et al.
Publicado: (2024)

Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations
por: Moldabekov, Zhandos A., et al.
Publicado: (2025)

Ab initio path-integral Monte Carlo results for the one-particle spectral function of the warm dense electron gas
por: Hamann, Paul, et al.
Publicado: (2026)

Structures, photoluminescence, and magnetism of 1D lanthanide coordination polymers dominated on 3,5‐dichlorobenzoate
por: Yanping Dong, et al.
Publicado: (2024)

Accurate crystal field Hamiltonians of single-ion magnets at mean-field cost
por: Peng, Linqing, et al.
Publicado: (2025)

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

Direct electrical access to the spin manifolds of individual monovalent lanthanide atoms
por: Czap, Gregory, et al.
Publicado: (2024)

Ab Initio Characterization of C2H4N2 Isomers: Structures, electronic energies, spectroscopic parameters and formation pathways
por: Godwin, Oko Emmanuel, et al.
Publicado: (2026)

Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation
por: Nys, Jannes, et al.
Publicado: (2024)

Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations
por: Quispe, Juan Gomez, et al.
Publicado: (2024)

Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: structural properties
por: Dornheim, Tobias, et al.
Publicado: (2024)

Towards ab initio Realizations of Collins' Conjecture
por: Zamani, Abdulrahman Y., et al.
Publicado: (2025)

Upscaling from ab initio atomistic simulations to electrode scale: The case of manganese hexacyanoferrate, a cathode material for Na-ion batteries
por: Yang, Yuan-Chi, et al.
Publicado: (2025)