Cover Image

The role of spin-orbit coupling and state-crossing topography in the non-radiative decay of Ir(III) complexes

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Soriano-Diaz, Ivan, Dergachev, Ilya D., Varganov, Sergey A., Orti, Enrique, Giussani, Angelo
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Theoretical study on excited states of ICl+ molecular ion considering spin-orbit coupling
by: Li, Rui, et al.
Published: (2025)

Nuclear-electronic orbital second-order coupled cluster for excited states
by: Fetherolf, Jonathan H., et al.
Published: (2025)

Excited-State Dynamics and Optically Detected Magnetic Resonance of Solid-State Spin Defects from First Principles
by: Li, Kejun, et al.
Published: (2024)

Current density functional framework for spin-orbit coupling: Extension to periodic systems
by: Franzke, Yannick J., et al.
Published: (2024)

Machine learning the non-radiative decay modes in photochemical processes
by: Banerjee, Debarshi, et al.
Published: (2026)

Changing the paradigm in f-containing cold molecules: the impact of spin-orbit coupling and f-d transitions on quasi-bound vibrational states
by: Gałyńska, Marta, et al.
Published: (2024)

Magnetic Feshbach resonances in Ba$^+$+Li collisions due to strong spin-orbit coupling
by: Morita, Masato, et al.
Published: (2025)

Competing quantum effects in spin crossover chains: spin-orbit coupling, magnetic exchange, and elastic interactions
by: Rist, Finnian, et al.
Published: (2024)

Excited states by coupling Piris natural orbital functionals with extended random phase approximation
by: Lew-Yee, Juan Felipe Huan, et al.
Published: (2023)

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

Influential effect of C^N ligands containing O, S, and Se heteroatoms in the color tuning of four phosphorescent Ir(III) complexes
by: Meng‐Sen Chen, et al.
Published: (2024)

The role of dark polariton states for electronic strong coupling in molecules
by: Borges, Lucas, et al.
Published: (2025)

Quantum-classical dynamics of Rashba spin-orbit coupling
by: Bergold, Paul, et al.
Published: (2026)

Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
by: Kang, Richard, et al.
Published: (2025)

A reduced cost equation of motion coupled cluster method for excited states based on state-specific natural orbitals: Theory, Implementation, Benchmark
by: Manna, Amrita, et al.
Published: (2025)

The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules
by: Mariano, Lorenzo A., et al.
Published: (2024)

Chemical hydrodynamics of nuclear spin states
by: Acharya, Anupama, et al.
Published: (2025)

Raman relaxation in Yb(III) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure
by: Sansone, Giacomo, et al.
Published: (2026)

Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
by: Dupuy, Lucien, et al.
Published: (2024)

A Lanczos-based algorithm for sum-over-states calculations of NMR spin--spin coupling constants at the RPA level of theory: The Fermi-contact term
by: Zahn, Sarah L. V., et al.
Published: (2026)

Multistate iterative qubit coupled cluster (MS-iQCC): a quantum-inspired, state-averaged approach to ground- and excited-state energies
by: Lang, Robert A., et al.
Published: (2025)

Combining complex conjugation, time-reversal, and spin symmetry projection of coupled cluster wave functions
by: Song, Ruiheng, et al.
Published: (2024)

Disorder-induced non-Gaussian states in large ensembles of cavity-coupled molecules
by: Schwengelbeck, R., et al.
Published: (2026)

The role of anharmonicity in single-molecule spin-crossover
by: Guan, Chuan, et al.
Published: (2024)

On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds
by: Jessen, Louise Møller, et al.
Published: (2023)

Open-shell frozen natural orbital approach for quantum eigensolvers
by: Harper, Angela F., et al.
Published: (2025)

Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
by: Uhlířová, Tereza, et al.
Published: (2024)

Rank-reduced coupled-cluster III. Tensor hypercontraction of the doubles amplitudes
by: Hohenstein, Edward G., et al.
Published: (2021)

Richardson-Gaudin states of non-zero seniority III: The Perfect-Pairing limit
by: Johnson, Paul A.
Published: (2026)

Generalized coupled cluster theory for ground and excited state intersections
by: Rossi, Federico, et al.
Published: (2024)

The coherent-state transformation in quantum electrodynamics coupled cluster theory
by: Fischer, Eric W.
Published: (2026)

Simulation of pulsed dynamic nuclear polarization in the steady state
by: Jegadeesan, Shebha Anandhi, et al.
Published: (2025)

Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: the importance of state-specific self-consistency
by: Tran, Nhan Tri, et al.
Published: (2024)

Constraints on exotic interactions from scalar spin-spin coupling in tritium deuteride (DT)
by: Cong, Lei, et al.
Published: (2024)

Evidence for electron spin-torsion coupling in the rotational spectrum of the CH$_3$CO radical
by: Coudert, Laurent H., et al.
Published: (2025)

Random phase approximation-based local natural orbital coupled cluster theory
by: Song, Ruiheng, et al.
Published: (2025)

Hilbert space multireference coupled clusters tailored by matrix product states
by: Demel, Ondrej, et al.
Published: (2023)

Relativistic unitary coupled cluster method for ground-state molecular properties
by: Majee, Kamal, et al.
Published: (2025)

Capturing the elusive curve-crossing in low-lying states of butadiene with dressed TDDFT
by: Dar, Davood B., et al.
Published: (2024)

General-order open-shell coupled-cluster method with partial spin adaptation I: formulations
by: Wang, Cong
Published: (2024)