In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …

The latest developments of a general exploration/exploitation strategy for the computational
study of molecular bricks of life in the gas‐phase are presented and illustrated by means of …

Deep neural networks have become a highly accurate and powerful wavefunction ansatz in
combination with variational Monte Carlo methods for solving the electronic Schrödinger …

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

The tremendous development of hardware and software is constantly increasing the role of
quantum chemical (QC) computations in the assignment and interpretation of experimental …

The new versions of the Pisa composite scheme introduced in the present paper are based
on the careful selection of different quantum chemical models for energies, geometries, and …

Computation of accurate geometrical structures and spectroscopic properties of large
flexible molecules in the gas-phase is tackled at an affordable cost using a general …

Several approximations are introduced and tested to reduce the computational expenses of
the explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD …

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 …

An effective yet reliable computational workflow is proposed, which permits the computation
of accurate geometrical structures for large flexible molecules at an affordable cost thanks to …