Our gargantuan ab initio all-electron fully relativistic Dirac–Fock (DF), nonrelativistic (NR) Hartree–Fock (HF) and Dirac–Fock-Breit-Gaunt (DFBG) molecular SCF calculations for the superheavy octahedral oganesson hexatenniside OgTs6 predict atomization energies (AEs) of 9.49, −5.54 9.37 eV, at optimized Og-Ts bond distances 3.35, 3.44 3.36 Å, respectively. There are dramatic effects relativity...

P Brouillard, M Ghassibé, A Penington, L M Boon, A Dompmartin, I K Temple, M Cordisco, D Adams, F Piette, J I Harper, S Syed, F Boralevi, A Taı̈eb, S Danda, E Baselga, O Enjolras, J B Mulliken, M Vikkula . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ...

Partial atomic charges provide an intuitive and efficient way to describe the charge distribution resulting intermolecular electrostatic interactions in liquid water. Many models exist it is unclear which model provides best assignment of partial response local molecular environment. In this work, we systematically scrutinize various electronic structure methods (Mulliken, natural population an...

Vascular malformations are localized errors of angiogenic development. Most are cutaneous and are called vascular 'birthmarks'. These anomalies are usually obvious in the newborn, grow commensurately with the child, and gradually expand in adulthood (Mulliken and Glowacki, 1982). Vascular malformations also occur in visceral organs, such as the respiratory and gastrointestinal tract, but are mo...

The impact of atomic charge definition for describing the crystal polarizing electric field has been assessed in view of predicting the linear and nonlinear optical susceptibilities of molecular crystals. In this approach, the chromophores are embedded in the electric field of its own point charges, which are evaluated through a self-consistent procedure including charge scaling to account for ...

Cashew nut testa tannin [CASTAN] has been found to inhibit the corrosion of aluminium in hydrochloric acid solutions using gravimetric, thermometric and UV/visible spectrophotometric techniques. CASTAN inhibition was by adsorption on aluminium following Temkin isotherm in 0.1 M HCl and Langmuir isotherm in 0.5 M and 2.0 M HCl at 303 Kelvin. Physical adsorption on aluminium has been proposed in ...

Abstract This work is an effort for determination of excited and ground state values dipole moments also quantum chemical computation two biologically active heterocyclic class compounds namely 3-[2-Oxo-2-(2-oxo-2H-chromen-3-yl)-ethylidene]-1,3-dihydro-indol-2-one (3OCE) 3-[2-Oxo-2-(3-oxo-3H-benzo[f]chromen-2-yl)-ethylidene]-1,3-dihydro-indol-2-one (3OBC). Redshift displayed by both the with so...

The stoichiometric ratio 2:1 mix of 1-phenylpiperazine and oxalic acid dihydrate followed by slow evaporation results in a new material, bis(4-phenylpiperazin-1-ium) oxalate dihydrate, with the general chemical formula (C10H15N2)2(C2O4).2H2O, indicated PPOXH. title compound’s asymmetric unit three-dimensional network have been determined single crystal X-ray diffraction. Intermolecular O-H…O, N...

In this thesis we focus on the modelling and simulation of organic electronic devices, investigating their structural and electronic properties. Organic devices have attracted great interest for their innovative properties, but their functioning still represent a theoretical and technological challenge. They are composed by one or more organic materials depending on the particular application. ...

This paper reviews the basic principles of the density-functional tight-binding (DFTB) method, which is based on density-functional theory as formulated by Hohenberg, Kohn and Sham (KS-DFT). DFTB consists of a series of models that are derived from a Taylor series expansion of the KS-DFT total energy. In the lowest order (DFTB1), densities and potentials are written as superpositions of atomic ...