Quantum chemistry simulations of some industrially relevant molecules are reported,
employing variational quantum algorithms for near-term quantum devices. The energies and …

The electric multipole moments, dipole and quadrupole polarizability and hyperpolarizability
of hydrogen chloride have been determined from an extensive and systematic study based …

An accurate and computationally tractable theoretical procedure for the calculation of the
nonresonant, electronic components of the third‐order molecular polarizabilities, γ (0; 0, 0 …

Conclusion Tables IV, VI, and VII contain data for elements whose z values are not given in
Tables I or II. From the data, and by comparison to neighboring elements, z values can be …

A series of tetracationic quadrupolar chromophores containing three-coordinate boron π-
acceptors linked by different π-bridges, namely 4, 4′-biphenyl, 2, 7-pyrene, 2, 7-fluorene, 3 …

We report accurate values of the electric moments, static polarizabilities,
hyperpolarizabilities and their respective derivatives for N 2. Our values have been extracted …

Gas intercalation into clay interlayers may result in hydrogen loss in the geological storage
of hydrogen; a phenomenon that has not been fully understood and quantified. Here we use …

An analysis based on the variation principle shows that in the molecules H 2+, H 2, B 2, C 2,
N 2, O 2, F 2, covalent bonding is driven by the attenuation of the kinetic energy that results …

Systematic probing of local environments around biopolymers is important for understanding
their functions. Therefore, there has been growing interest in in situ measurements of …

Two different chromophores, namely a dipolar and an octupolar system, were prepared and
their linear and nonlinear optical properties as well as their bioimaging capabilities were …