Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...

We present and analyze kinematics and orbits for a sample of 488 open clusters in the Galaxy. The velocity ellipsoid for our present sample is derived as (σU , σV , σW )=(28.7, 15.8, 11.0) km s which represents a young thin disc population. We also confirm that the velocity dispersions increase with the age of cluster subsample. The orbits of open clusters are calculated with three Galactic gra...

PSR J1518+4904 is a recently discovered 40.9 ms pulsar in an 8.6 day, moderately eccentric orbit. We have measured pulse arrival times for this pulsar over 1.4 yr at several radio frequencies, from which we have derived high precision rotational, astrometric, and orbital parameters. The upper limit for the period derivative of the pulsar, Ṗ < 4 × 10, gives a characteristic age of at least 1.6 ×...

Methods used in the radial-velocity program of short-period binary systems at the David Dunlap Observatory are described with particular stress on the Broadening Function (BF) formalism. This formalism has permitted determination of radial velocities from complex spectra of multiple-component systems with component stars showing very different degree of rotational line broadening. The statistic...

A generalization of the local density approximation (LDA) method for systems with strong Coulomb correlations is described which gives a correct description of the Mott insulators. The LDA + U method takes into account orbital dependence of the Coulomb and exchange interactions which is absent in the LDA. The scheme can be regarded as a ‘firstprinciples’ method because there are no adjustable p...

The formation of ultra-compact X-ray binaries (UCXBs) has not been well understood. Previous works show that ultra-short orbital periods (< 1 hr) may be reached through mass transfer driven by magnetic braking in normal low/intermediate-mass X-ray binaries (L/IMXBs) only for an extremely small range of initial binary parameters, which makes it difficult to account for the rather large populatio...

We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene π and copper d orbitals. Our electronic structure calculations agree well with the experimentally observed features. We carry out a graphene-Cu(111) distance dependent study to obtain p...

influence of aluminum, gallium, indium- doping on the boron-nitride nanotubes (bnnts) investigated with density functional theory (dft) and hartreefock (hf) methods. for this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (giao) approch. in the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

In binary radio pulsar system J0737−3039, slow pulsar B shows orbital modulations of intensity, being especially bright at two short orbital phases. We propose that these modulations are due to distortion of pulsar B magnetosphere by pulsar A wind which produces orbital phase-dependent changes of the direction along which radio waves are emitted. In our model, pulsar B is intrinsically bright a...

A spin-orbital superexchange Hamiltonian in a Mott insulator with t2g orbital degeneracy is investigated. More specifically, we focus on a spin ferromagnetic state of the model and study a collective behavior of orbital angular momentum. Orbital order in the model occurs in a nontrivial way—it is stabilized exclusively by quantum effects through the order-from-disorder mechanism. Several energe...