The efficient protocol for the estimation of gas-phase enthalpies of formation developed
previously for C, H, O, N, and F elements was extended to sulfur. The protocol is based on a …

A general strategy for the accurate computation of structural and spectroscopic properties of
biomolecule building blocks in the gas phase is proposed and validated for tautomeric …

A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed
as an effective, reliable, and parameter-free scheme for the computation of accurate reaction …

A new strategy for the computation at an affordable cost of geometrical structures,
thermochemical parameters, and rate constants for medium-sized molecules in the gas …

A completely integral-direct, disk I/O, and network traffic economic coupled-cluster singles,
doubles, and perturbative triples [CCSD (T)] implementation has been developed relying on …

The atmospheric reaction of H2S with Cl has been reinvestigated to check if, as previously
suggested, only explicit dynamical computations can lead to an accurate evaluation of the …

The gas-phase formation and spectroscopic characteristics of ethanimine have been re-
investigated as a paradigmatic case illustrating the accuracy of state-of-the-art quantum …

Lithium–sulfur batteries have high theoretical energy density, but a better knowledge of their
intimate structural details will be helpful in improving their conductivity and long-term cycling …

In this paper, we analyze the numerical aspects of the inherent multireference density matrix
renormalization group (DMRG) calculations on top of the periodic Kohn–Sham density …

Efficient estimation of the enthalpies of formation for closed-shell organic compounds via
atom-equivalent-type computational schemes and with the use of different local coupled …