We focus on studying the opacity of iron, chromium, and nickel plasmas at conditions relevant to experiments carried out Sandia National Laboratories [J. E. Bailey et al., Nature 517, 56 (2015)]. calculate photo-absorption cross-sections subsequent for using linear response time-dependent density functional theory (TD-DFT). Our results indicate that physics channel mixing accounted in TD-DFT le...

We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...

Electronic singlet excitations of stacked adenine-thymine (AT) and guanine-cytosine (GC) complexes have been investigated with respect to local excitation and charge-transfer (CT) characters. Potential energy curves for rigid displacement of the nucleobases have been computed to establish the distance dependence of the CT states. The second-order algebraic diagrammatic construction [ADC(2)] met...

ABSTRACT. The solid charge transfer (CT) complexes of fluorescein (Flu) with definite acceptors (tetrafluoro para benzoquinone (Fla); 7,7,8,8-tetracyanoquinodimethane (TCNQ); 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) and iodine) were prepared. Several characteristic analytic procedures such as transmission (FT-IR), diffuse reflectance, UV-Vis absorption, cyclic voltammetry used to determine...

The electronic absorption and emission spectra of large molecules reflect the extent and timescale of electron-vibration coupling and therefore the extent and timescale of relaxation/reorganization in response to a perturbation. In this paper, we present a comparison of the calculated absorption and emission spectra of NADH in liver alcohol dehydrogenase (LADH), using quantum mechanical/molecul...

Herein, three-photon absorption (3PA) effect of a symmetrical fluorene-based molecule, pumped with 38 ps Q-switched 1064 nm laser pulses, is reported. An accurate Gaussian fitting method is used to obtain the three-photon absorption cross-section. The obtained three-photon absorption cross-section, 8.54 x 10(-76) cm(6) s(2), is very high. The irradiance limiting nonlinear transmittance is as lo...

The electronic structure and spectroscopic properties of a series of rhenium(I) terpyridine complexes were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. The influence of different substituent groups on the optical and electronic properties of Re(I) terpyridine complexes has also been explored. The reorganization energy calculat...

The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...