Focusing on the interesting new concept of all-metal electride, centrosymmetric molecules e–
+ M2+ (Ni@ Pb12) 2–M2++ e–(M= Be, Mg, and Ca) with two anionic excess electrons …

We have examined the predictive capability of density functional theory methods in
calculations of electric polarizability and hyperpolarizability. We have focused on test cases …

An electride molecule e–··· K (1)+··· calix [4] pyrrole··· K (2)+··· e–as an external electric field
(F) manipulated nonlinear optical (NLO) switch is designed theoretically for the first time. As …

A global theoretical study of the (hyper) polarizabilities of alkali doped Si 10 is presented
and discussed. First, a detailed picture about the low lying isomers of Si 10 Li, Si 10 Na, Si …

We present an extensive study of the four-dimensional potential energy surface (4D-PES) of
the carbon dioxide dimer,(CO 2) 2. This PES is developed over the set of intermolecular …

Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO 2–
N 2 van der Waals complex is generated using the explicitly correlated coupled cluster with …

Recent advances in high sensitivity spectroscopy have made it possible, in combination with
accurate theoretical predictions, to observe, for the first time, very weak electric quadrupole …

Controlling the intramolecular charge transfer (ICT) process at the molecular level could be
a key to develop strong nonlinear optical (NLO) active materials for technological …

Calculations of the half-width, its temperature dependence, and the line shift are made for
the rotational states J= 0–120 for two of the Fermi-tetrad bands (30012← 00001 and …

We have employed a well established correlation-polarization model potential to calculate
the elastic cross sections for positron collisions with O 2, N 2 and CO 2 from 0.01 eV to E p s …