Octopus is a general-purpose density-functional theory (DFT) code, with a particular
emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the …

Real-space grids are a powerful alternative for the simulation of electronic systems. One of
the main advantages of the approach is the flexibility and simplicity of working directly in real …

In this work, the organic material4-Phenylpiperazine-1-ium dihydrogen phosphate (4PPHP)
has been characterized by 13 C and 31 P nuclear magnetic resonance (NMR) spectra, UV …

The dibenzoxepines derivatives have found a broad application in biological and
pharmaceutical fields as new prospective drugs. So, the molecule (3aS, 12bS)-5-Chlor-2 …

Hyper-Rayleigh scattering (HRS) experiments and quantum chemical calculations are
combined to investigate the second-order nonlinear optical responses of a series of …

Abstract A molecule 4-chloro-N-(4, 5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-
methylpyrimidin-5-amine plays a significant role in the treatment of hypertension and acts as …

The real-space Green's function code FEFF has been extensively developed and used for
calculations of X-ray and related spectra, including X-ray absorption (XAS), X-ray emission …

The use of physically-adjusted range-separated parameter (μ) together with long-range
corrected exchange–correlation functionals is shown not to be reliable for calculating the …

Within density-functional theory, perturbation theory (PT) is the state-of-the-art formalism for
assessing the response to homogeneous electric fields and the associated material …

We calculated the nonlinear optical properties of 24 azo-enaminone derivatives,
incorporating solvent effects on their geometric and electronic structure, to assess the impact …