class ATOM extends Invariant; case class OR (t1 : Invariant, t2 : Invariant) extends Invariant; case class AND (t1 : Invariant, t2 : Invariant) extends Invariant; case class NOT (t : Invariant) extends Invariant; case class IMPLIES (t1 : Invariant, t2 : Invariant) extends Invariant; case class BIGOR (t : List[Invariant]) extends Invariant; case class BIGAND (t : List[Invariant]) extends Invaria...

The authors implement a nonperturbative method for calculating the effects of strong electron-electron interactions, nearly degenerate electronic valleys, and interface disorder in multielectron silicon quantum dots. They show that all three ingredients play an important role qubit experiments, Wigner-molecule physics can be substantially different from materials without valley degeneracy. resu...

The Auger decay process of the $3{d}_{5/2}$ hole is studied experimentally and theoretically along isoelectronic Br, ${\mathrm{Kr}}^{+}$, ${\mathrm{Rb}}^{2+}$ series with electron configuration [Ar] $3{d}^{9}4{s}^{2}4{p}^{6}$. experimental results consist multielectron coincidence data measured from all three elements conventional high-resolution spectrum for Br case. Theoretical interpretation...

In this work the electrooxidation half-wave potentials of some Benzoxazines were predicted from their structural molecular descriptors by using quantitative structure-property relationship (QSAR) approaches. The dataset consist the half-wave potential of 40 benzoxazine derivatives which were obtained by DC-polarography. Descriptors which were selected by stepwise multiple selection procedure ar...

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...

Electric dipole (E1) transitions of 3s-3p and 3p-3d, and electric quadrupole (E2) and magnetic dipole (M1) transitions between fine structure levels of 3s3p and 3p in Mg-like tungsten (W) have been studied by multiconfiguration Hartree-Fock (MCHF) method. Multielectron ions of high-Z elements are of interest in atomic structure theory. In this work Breit-Pauli relativistic contributions and cor...

Energy conversion cycles are aimed at driving unfavorable, small-molecule activation reactions with a photon harnessed directly by a transition-metal catalyst or indirectly by a transition-metal catalyst at the surface of a photovoltaic cell. The construction of such cycles confronts daunting challenges because they rely on chemical transformations not understood at the most basic levels. These...