Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …

Double‐hybrid density functionals (DHDFs) are reviewed in this study. In DHDFs parts of
conventional density functional theory (DFT) exchange and correlation are replaced by …

The accurate prediction of rate constants for chemical reactions in solution, using
computational methods, is a challenging task. In this work, a computational protocol …

Despite the widespread popularity of scaled harmonic frequency calculations to predict
experimental fundamental frequencies in chemistry, sparse benchmarking is available to …

The determination of accurate equilibrium molecular structures plays a fundamental role for
understanding many physical–chemical properties of molecules, ranging from the precise …

Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium-and large-sized molecular systems beyond the harmonic …

We present a general purpose double-hybrid DFT parametrization based on the BLYP
functional, spin-component scaled (SCS) MP2-like correlation and a dispersion correction …

A general strategy for the accurate computation of structural and spectroscopic properties of
biomolecule building blocks in the gas phase has been further improved and validated with …

In this tutorial review, we present some effective methodologies available for the simulation
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules …

The accurate characterization of prototypical bricks of life can strongly benefit from the
integration of high resolution spectroscopy and quantum mechanical computations. We …