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 The aim of this paper a prepare silver nanoparticles using the pulsed laser ablation method in liquid (PLAL). This method is considered unconventional, fast, clean, long-lasting, and non-toxic, using a Q-switched p...

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calcu...

We assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density approximation to the exc...

A new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that t...

Materias / palabras clave: Basis set; Atomic physics; Hydrogen; Exponent; Gaussian; Valence (chemistry); Chemistry; Atom (system on chip); Polarization (electrochemistry); STO-nG basis sets; Atomic orbital; Hydrogen atom

This article argues that hesychasm, as articulated by Gregory Palamas, constitutes a genuine locus theologicus when ‘experience’ is construed within a disciplined epistemological and ecclesial framework. Against bo...

Abstract Short pulse x-ray generation which is produced through Thomson scattering is of interest not only to the basic collision physics, but also used in various research fields. In this work, some theoretical results ...

Ground states bands (GSB) and negative parity band (NPB) of  isotopes have been calculated. Bohr-Mottelson (BM), Interacting boson approximation-1(IBM-1) and Interacting vector boson model (IVBM) were used for this purp...

Porque acreditavam que a igualdade econômica era inevitável, os marxistas clássicos preocuparam-se mais com a questão de como realizá-la do que com o problema da justificação da igualdade enquanto uma norma. As su...

In this paper, we calculate solvation free energies of several compounds in ionic liquids. These free energies are used to compute properties such as Henry's law constants and activity coefficients, generally required in...

Context. Silver is a key tracer of the weak r-process in late-type stars. However, when the assumption of local thermodynamic equilibrium is relaxed, accurate abundance determinations become even more sensitive to comple...

Abstract This study explored the adsorption of methylene blue (MB) from aqueous solutions using natural clay as an adsorbent. The effects of contact time, initial dye concentration, adsorbent dosage, and pH were systemat...

Synthesis of silver nanoparticles of different shapes and sizes by the chemical reduction of Ag+ may be strongly influenced by the light irradiation. A key question is understanding the mechanism underlying the transform...

The dynamics of the electron subsystem parameters in In<sub>0.5</sub>Tl<sub>0.5</sub>I substitutional solid solutions has been studied theoretically using of the pseudopotential method. According...

A promising energy range to look for angular correlations between cosmic rays of extragalactic origin and their sources is at the highest energies, above a few tens of EeV (1 EeV ≡ 1018 eV). Despite the flux of these p...

This paper aims to investigate the structural, optical and electrical properties of PEO doped with NiO. The DFT calculations have been performed using Gaussian 09 package of programs. The calculated electronic properties...

The aim of this research is study of tracks growth experimentally and theoretically in cellulose nitrate LR-115 detector .The detector of 12jam thickness is irradiated normally by alpha particles with incident energies f...

O uso de energias renováveis aliadas à preservação do meio ambiente tem despertado interesse cada vez maior em nível nacional e internacional principalmente a utilização do biodiesel em substituição ao diesel de...

The effects of histidine and its imidazole ring adsorption on the electronic transport properties of graphene were investigated by first-principles calculations within a combination of density functional theory and non-e...

Abstract In ultra high-energy collisions, nuclei with very low binding energies are not expected to survive the dense and hot final state environment. The traditional view has therefore been that nuclei form via coalesce...

La digitalización de todas las cosas, piedra angular de las soluciones que promueve el pensamiento mainstream para abordar la crisis socioambiental, es al menos cuestionable. Si para producir electricidad se recurre a l...

The influence of forming gas annealing on the degradation at a constant stress voltage of multi-layered germanium-based Metal-Oxide-Semiconductor capacitors (p-Ge/GeOx/Al2O3/High-K/Metal Gate) has been analyzed in terms ...

Abstract Purpose Intraoperative radiotherapy (IORT) is designed to deliver a precise dose of ionizing radiation to a tumor or tumor bed after surgical resection. The IORT procedure can deliver targeted radiation to the t...

In the paper InAs spherical quantum dots in a GaAs matrix were investigated. The energies of electrons and holes in single- and multi-band models (with strong, weak, and intermediate spin-orbit interaction) were calculat...