This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

There is accumulating evidence that many chemical reactions are accelerated by several
orders of magnitude in micrometer-sized aqueous or organic liquid droplets compared to …

The absolute-scale electronic energetics of liquid water and aqueous solutions, both in the
bulk and at associated interfaces, are the central determiners of water-based chemistry …

Solvation free energies can be advantageously estimated by cluster-continuum approaches.
They proved useful especially for systems with high charge density. However, the clusters …

A many-body expansion of ionization potentials and electron affinities is developed based
on a combination of the fragment molecular orbital method and equation-of-motion coupled …

The oxidation free energies of DNA nucleobases in aqueous solution are still matter of
extensive discussion because of the contrasting results reported so far. With the aim of …

Liquid microjet photoelectron spectroscopy is an increasingly common technique to
measure vertical ionization energies (VIEs) of aqueous solutes, but the interpretation of …

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-
edge 1s→ π* transitions are presented and analysed with the support of EOM-CCSD/cc …

Here, we present the theoretical–computational modeling of the oxidation properties of four
DNA nucleosides and nucleotides and a set of dinucleotides in solutions. Our estimates of …