We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: • Use of a multigrid solver for the Poisson equation on a finite dft mesh. Non-periodic, Dirichlet boundary conditions are computed by expansion of the electric multipoles over spherical harmonics. • Truncation of a mole...

New generations of spark ignition engines require a correct ignition adjustment to guarantee optimal performance. In this paper, we address the challenge of knock detection improvements with time-frequency analysis. Two real time knock detection methodologies based on the sliding Discrete Fourier Transform and the pseudo Wigner-Ville distribution are exposed. Their relative performances and rob...

Since the invention of the mobile phone, a new generation of mobile communication standard has emerged every 10 years. Upgrading the technology of mobile networks in all areas takes few years. Hence, mobile phones should support the previous communication standards as well as the latest standards. Realizing a multi-standard mobile phone by multiple transceivers in parallel is neither a size-eff...

The development of photoprotective agents presents a growing interest due to skin disorders, e.g., cancer. In order obtain natural-based compounds with potential activity, we promote the synthesis and extensive characterization butylchalcone derivative (E)-3-(4-butylphenyl)-1-(4-methylphenyl)-prop-2-en-1-one (BMP). Moreover, carried out comparative analysis two chalcones bearing methyl (BMP) br...

We revisit the formalism of the spin-adapted, spin-flip (SA-SF) configuration-interaction singles (CIS) method based on a tensor equation-of-motion formalism that affords proper spin eigenstates without sacrificing single-reference simplicity. Matrix elements for SA-SF-CIS are then modified in a manner similar to collinear spin-flip time-dependent density functional theory (SF-TDDFT), to includ...

A thiophene-based tripodal copper(II) complex has been synthesized as a new colorimetric and optical chemosensor for naked-eye discrimination of halides in acetonitrile and an acetonitrile-water mixture. The binding interactions of the new receptor with several anions were analyzed by UV-Vis titrations, electrospray ionization mass spectrometric (ESI-MS) experiments and density functional theor...

To understand the importance of the organic material of type donor-π-acceptor dyes (D-π-A), used for dyesensitized solar cells (DSSCs), we present in this paper the result of six compounds based on thienopyrazine (D1-D6) studied by density functional theory (DFT) and time dependent DFT (TD-DFT) approaches to shed light on how the π-conjugation order influence the performance of the dyes. The el...

Dispersive Fourier transformation (DFT) maps the broadband spectrum of an ultrashort optical pulse into a time stretched waveform with its intensity profile mirroring the spectrum using chromatic dispersion. Owing to its capability of continuous pulse-by-pulse spectroscopic measurement and manipulation, DFT has become an emerging technique for ultrafast signal generation and processing, and hig...

In this study, we shed light on the initial addition of hydroxyl radicals (HO˙) to multiple carboxylated and hydroxylated benzene compounds in aqueous-phase advanced oxidation processes (AOPs). We analyze the experimentally measured transient spectra near neutral pH using quantum mechanical-based time-dependent density functional theory (TD-DFT). The ab initio DFT method was first used to find ...

We perform benchmark calculations of the Bethe-Salpeter vertical excitation energies for the set of 28 molecules constituting the well-known Thiel’s set, complemented by a series of small molecules representative of the dye chemistry field. We show that Bethe-Salpeter calculations based on a molecular orbital energy spectrum obtained with non-self-consistent G0W0 calculations starting from semi...