Cover Image

Benchmark Computations of Nearly Degenerate Singlet and Triplet states of N-heterocyclic Chromophores : II. Density-based Methods

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Chanda, Shamik, Saha, Subhasish, Sen, Sangita
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics Atomic and Molecular Clusters Quantum Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Benchmark Computations of Nearly Degenerate Singlet and Triplet states of N-heterocyclic Chromophores : I. Wavefunction-based Methods
by: Chanda, Shamik, et al.
Published: (2023)

Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation
by: Slattery, Samuel A., et al.
Published: (2024)

Benchmarking machine-learned interatomic potentials for molecular infrared spectroscopy
by: Bhatia, Nitik, et al.
Published: (2026)

Vibrational Strong Coupling of Ro-Vibrational States of Gaseous N2O Molecules
by: Kadyan, Akhila, et al.
Published: (2024)

Effect of the ${\rm^{15}N(p,α)^{12}C}$ reaction on the kinetic energy release of water molecule fragmentation
by: He, Zhuohang, et al.
Published: (2024)

Temperature-dependent radiative lifetime measurement of the $6^1Σ_g^+(v=9,J=31)$ state of sodium molecules
by: Rai, Kshitiz, et al.
Published: (2025)

Optical cycling in charged complexes with Ra-N bonds
by: Isaev, Timur, et al.
Published: (2023)

Electron Impact Fragmentation Dynamics of Carbonyl Sulfide: A Combined Experimental and Theoretical Study
by: Ghosh, Soumya, et al.
Published: (2025)

Accurate Determination of Blackbody Radiation Shifts in a Strontium Molecular Lattice Clock
by: Iritani, B., et al.
Published: (2023)

Fluorescence and Relaxation Dynamics of Cesium in Argon Matrices: Multiple Trapping Sites and Host-Guest Interactions
by: Lahs, S., et al.
Published: (2026)

Direct three-body atom recombination: halogen atoms
by: Koots, Rian, et al.
Published: (2025)

Study of low-energy electron-induced dissociation of 1-Propanol
by: Ghosh, Soumya, et al.
Published: (2025)

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

The $a^3Σ^+$ state of KCs revisited: hyperfine structure analysis and potential refinement
by: Krumins, V., et al.
Published: (2022)

Accurate neural-network-based fitting of full-dimensional two-body potential energy surfaces
by: Finenko, Artem
Published: (2022)

Franck-Condon Simulation of Vibrationally-Resolved X-ray Spectra for Diatomic Systems: Validation of Harmonic Approximation and Density Functional Theory
by: Zhang, Lu, et al.
Published: (2023)

Effect of correlation on the elastic scattering of slow positrons from molecules
by: Sharma, Snigdha, et al.
Published: (2025)

Low temperature jet spectra of (DFE)2, DFE-He, DFE-He2 and DFE in the 2210-3105 cm-1 region (DFE = 1,1 difluoroethylene)
by: Barclay, A. J., et al.
Published: (2025)

Testing Lennard-Jones Clusters for Optimality
by: Kiessling, Michael K. -H.
Published: (2023)

Enhancement of the molecular electron chirality by electronic excitation
by: Kuroda, Naoya, et al.
Published: (2024)

The two-positron gluic bond as a manifestation of "super" van der Waals interactions
by: Goli, Mohammad, et al.
Published: (2026)

Large circular dichroism in the total photoemission yield of free chiral nanoparticles created by a pure electric dipole effect
by: Hartweg, Sebastian, et al.
Published: (2025)

Encapsulation-Induced Alignment in Endofullerenes
by: Smucker, Jonathan, et al.
Published: (2025)

Canonical-Polyadic-Decomposition of the Potential Energy Surface Fitted by Warm-Started Support Vector Regression
by: Miao, Zekai, et al.
Published: (2024)

Double Ionization to CO2 Produces Molecular Oxygen: A Roaming Mechanism
by: Ma, Qibo, et al.
Published: (2025)

Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser
by: He, Lanhai, et al.
Published: (2024)

Correlated Rotational Alignment Spectroscopy: A New Tool for High-Resolution Spectroscopy and the Analysis of Heterogeneous Samples
by: Schultz, Thomas
Published: (2024)

Single-Photon Double Ionization of Ozone
by: Ideböhn, Veronica Daver, et al.
Published: (2026)

Size effect in correlation-driven charge migration in correlation bands of alkyne chains
by: Belles, Enguerran, et al.
Published: (2023)

Tracking Microhydration of the NaCl Rocksalt Molecule in Helium Nanodroplets by Penning Ionization Electron Spectroscopy
by: Ltaief, Ltaief Ben, et al.
Published: (2025)

Interplay of protection and damage through intermolecular processes in the decay of electronic core holes in microsolvated organic molecules
by: Bloß, Dana, et al.
Published: (2024)

Conjugation in hydrogen-bonded systems
by: Novakovskaya, Yulia V.
Published: (2012)

Taylor-mode automatic differentiation for constructing molecular rovibrational Hamiltonian operators
by: Yachmenev, Andrey, et al.
Published: (2025)

Bond breaking and making in mixed clusters of fullerene and coronene molecules following keV-ion impact
by: Florin, Naemi, et al.
Published: (2024)

First close-coupling study of the excitation of a large cyclic molecule: collision of c-C5H6 with He
by: Demes, Sándor, et al.
Published: (2024)

Site- and Energy-Selective Low-Energy Electron Emission by X-Rays in Aqueous Phase
by: Bloß, Dana, et al.
Published: (2024)

Electronic dynamics created at conical intersections and its dephasing in aqueous solution
by: Chang, Yi-Ping, et al.
Published: (2024)

Time-resolved solvation of alkali ions in superfluid helium nanodroplets: Theoretical simulation of a pump-probe study
by: García-Alfonso, Ernesto, et al.
Published: (2025)

Technomolecular Materials: 3D Printed 2D Nanosheets with Self Patterned Electrodes
by: Hamoudi, Hicham, et al.
Published: (2025)

Imaging transient molecular configurations in UV-excited diiodomethane
by: Venkatachalam, Anbu Selvam, et al.
Published: (2025)