This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …

We review the current status of quantum chemistry as a predictive tool of chemistry and
molecular physics, capable of providing highly accurate, quantitative data about molecular …

The performance of a wide variety of DFT exchange-correlation functionals for a number of
late-transition-metal reaction profiles has been considered. Benchmark ab-initio reference …

Artificial neural network (ANN) approach has been applied to estimate the density functional
theory (DFT) energy with large basis set using lower-level energy values and molecular …

Theoretical spectroscopy is mandatory for a precise understanding and assignment of
experimental spectra recorded at finite temperature. We review here room temperature DFT …

Computational spectroscopy techniques have become in the last few years an effective
means to analyze and assign infrared (IR) spectra of molecular systems of increasing …

The accuracy and convergence of a series of commonly used split-valence electronic basis
sets are systematically investigated for the anharmonic molecular vibrational spectroscopic …

Two recently developed methods for solving the molecular vibrational Schrödinger equation,
namely, the parallel vibrational multiple window configuration interaction and the vibrational …

An anharmonic force field is defined as a higher‐order Taylor‐series expansion of the
molecular potential energy surface (PES) around a reference geometry, usually chosen to …

Advanced vibrational spectroscopic experiments have reached a level of sophistication that
can only be matched by numerical simulations in order to provide an unequivocal analysis …