Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …

Optimized scale factors for calculating vibrational harmonic and fundamental frequencies
and zero-point energies have been determined for 145 electronic model chemistries …

We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …

In the last few years the analysis of molecular crystal structures using tools based on
Hirshfeld surfaces has rapidly gained in popularity. This approach represents an attempt to …

Ab initio electrostatic potentials for molecules can readily be mapped onto their Hirshfeld
surfaces and displayed within a crystal packing diagram. In this manner the close molecular …

The sulfate radical anion (SO4•–) based oxidation of trace organic contaminants (TrOCs)
has recently received great attention due to its high reactivity and low selectivity. In this …

Thermochemical cycles that involve p K a, gas-phase acidities, aqueous solvation free
energies of neutral species, and gas-phase clustering free energies have been used with …

The pairwise descreening approximation provides a rapid computational algorithm for the
evaluation of solute shape effects on electrostatic contributions to solvation energies. In this …