Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Conspectus The last 30 years have witnessed an ever-growing application of computational
chemistry for rationalizing the nonlinear optical (NLO) responses of organic chromophores …

We present a benchmark study of density functional approximation (DFA) performances in
predicting the two-photon-absorption strengths in π-conjugated molecules containing …

Post-self-consistent dispersion corrections are now the norm when applying density-
functional theory to systems where non-covalent interactions play an important role …

The second-order nonlinear optical responses of a series of recently designed dipolar
merocyanines are investigated using the 2006 Minnesota family of hybrid exchange …

The presence of solvent tunes many properties of a molecule, such as its ground and
excited state geometry, dipole moment, excitation energy, and absorption spectrum …

The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle
Green's function and W is the screened Coulomb interaction) approach has emerged as a …