Many organic reactions are characterized by a complex mechanism with a variety of
transition states and intermediates of different chemical natures. Their correct and accurate …

In order to alleviate the computational burden associated with superlinear compute scalings
with molecular size in electron correlation methods, researchers have developed local …

The regularized and restored semi-local meta-generalized gradient approximation (meta-
GGA) exchange–correlation functional r 2 SCAN [Furness et al., J. Phys. Chem. Lett. 11 …

Through the lens of organocatalysis and phase transfer catalysis, we will examine the key
components to calculate or predict catalysis-performance metrics, such as turnover …

We develop and validate the SOS1-RSX-QIDH density functional, a one-parameter spin-
opposite-scaled variant of the range-separated-exchange quadratic-integrand double …

The present study reports the theoretical investigation of nonlinear optical (NLO) properties
of natural hydroxyanthraquinones using the Density Functional Theory (DFT) method. The …

New thermochemical properties, C p°(T), H°(T), S°(T), and G°(T), are predicted for 123
species involved in the thermal destruction of perfluorinated carboxylic acids (PFCAs) using …

This study explores open-shell biradical and polyradical molecular compounds based on
extended multireference (MR) methods (MR-configuration interaction with singles and …

The ability of a ring-shaped molecule to sustain a global aromatic or antiaromatic ring
current when placed in a magnetic field indicates that its electronic wave function is …

An Achille's heel of lower-rung density-functional approximations is that the highest-
occupied-molecular-orbital energy levels of anions, known to be stable or metastable in …