Cover Image

Exploring the Influence of (n-1)d Subvalence Correlation and of Spin-Orbit Coupling on Chalcogen Bonding

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Mehta, Nisha, Martin, Jan M. L.
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment
by: Mehta, Nisha, et al.
Published: (2023)

Algebraic Diagrammatic Construction Theory of Charged Excitations With Consistent Treatment of Spin-Orbit Coupling and Dynamic Correlation
by: Majumder, Rajat, et al.
Published: (2024)

Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory
by: Majumder, Rajat, et al.
Published: (2024)

How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit Coupling
by: Garzon-Ramirez, Antonio J., et al.
Published: (2026)

Accelerated Surface Hopping via Scaling the Spin--Orbit Coupling: Opportunities for Machine Learning
by: Martinka, Jakub, et al.
Published: (2026)

Charge Transfer with a Spin. I: A Generalized CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling
by: Kumar, Alok, et al.
Published: (2026)

The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes
by: Talbot, Justin J., et al.
Published: (2024)

Excited State Properties from the Bethe--Salpeter Equation: State-to-State Transitions and Spin-Orbit Coupling
by: Himmelsbach, Paula, et al.
Published: (2024)

Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials
by: Desmarais, Jacques K., et al.
Published: (2023)

How `Nonvariational' Are Approximate Coupled Cluster Methods In Practice?
by: Martin, Jan M. L., et al.
Published: (2024)

Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
by: Wang, Zihao, et al.
Published: (2025)

Slater-Condon Rules and Spin-Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a test case
by: Mehmood, Hasnain, et al.
Published: (2025)

Spin-Orbit Induced Non-Adiabatic Dynamics: An Exact $Ω$-Representation
by: Brady, Ryan P., et al.
Published: (2026)

Influence of Three-Body Effects on Halogen Bonding
by: Ochieng, Sharon A., et al.
Published: (2025)

Macroscopic Spin-Orbit Interaction through Strong-Field Pumping of Inhomogeneously Aligned Molecular Ensemble
by: Zanzuri, Uriel, et al.
Published: (2026)

Spin-Flip Configuration Interaction for Strong Static Correlation in Quantum Electrodynamics
by: Weight, Braden M., et al.
Published: (2026)

Quantifying the Spin-Orbital Entanglement in $5d^1$ Quantum Materials
by: García-Rojas, V., et al.
Published: (2025)

Spin-free Generalised Normal Ordered Coupled Cluster
by: Lee, Nicholas, et al.
Published: (2025)

Correlation Functions From Tensor Network Influence Functionals: The Case of the Spin-Boson Model
by: Nguyen, Haimi, et al.
Published: (2024)

Magnetization and Polarization of Coupled Nuclear Spin Ensembles
by: Barskiy, Danila A., et al.
Published: (2023)

Orbital-Optimized Unitary Coupled Cluster for Indirect Nuclear Spin-Spin Coupling Constants within a Quantum Linear Response Framework
by: Fuglsbjerg, Juliane H., et al.
Published: (2025)

Pulse Sequences to Observe NMR Coupled Relaxation in AXn Spin Systems
by: Brown, Russell A.
Published: (2023)

A Conceptual Shift In Our Understanding of Degenerate Radical Spin Systems: Spin-Rotation Coupling Turned On Its Head
by: Peng, Linqing, et al.
Published: (2026)

Influence of Nonequilibrium Vibrational Dynamics on Spin Selectivity in Chiral Molecular Junctions
by: Smorka, Rudolf, et al.
Published: (2024)

Cavity Born-Oppenheimer Coupled Cluster Theory: Towards Electron Correlation in the Vibrational Strong Light-Matter Coupling Regime
by: Fischer, Eric W.
Published: (2025)

Coupling between thermochemical contributions of subvalence correlation and of higher-order post-CCSD(T) correlation effects -- a step toward `W5 theory'
by: Barman, Aditya, et al.
Published: (2026)

Compactifying the Electronic Wavefunction II: Quantum Estimators for Spin-Coupled Generalized Valence Bond Wavefunctions Applied to H4
by: Gabrielly, Bruna
Published: (2026)

Molecular g-Tensors From Spin-Orbit Quasidegenerate N-electron Valence Perturbation Theory: Benchmarks, Intruder-State Mitigation, and Practical Guidelines
by: Chiang, Nicholas Yiching, et al.
Published: (2026)

Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD
by: Hou, Lin, et al.
Published: (2024)

Rapidly Screening the Correlation Between the Rotational Mobility and the Hydrogen Bonding Strength of Confined Water
by: Beaton, Alec A., et al.
Published: (2023)

pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
by: Fishman, Vladimir, et al.
Published: (2026)

Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?
by: Semdalas, Emmanouil, et al.
Published: (2023)

Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
by: Wöckinger, Benjamin, et al.
Published: (2024)

Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of non-Hermiticity as a Diagnostic Indicator of Computational Accuracy
by: Weflen, Kaila E., et al.
Published: (2025)

Experimental Quantification of Spin-Phonon Coupling in Molecular Qubits using Inelastic Neutron Scattering
by: Lohaus, Stefan H., et al.
Published: (2026)

Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
by: Szenes, Kalman, et al.
Published: (2025)

Elucidating Au-C Bonding via Laser Spectroscopy of Gold Monocarbide
by: Weldon, Rory M., et al.
Published: (2026)

Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster Approaches
by: Bintrim, Sylvia J., et al.
Published: (2025)

Coupled cluster theory for positron binding in anions and polyatomic molecules
by: Riso, Rosario R., et al.
Published: (2026)

Time-Dependent Coupled-Cluster Theory of Multireference Systems
by: Mosquera, Martín A.
Published: (2025)