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

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

Due to intense interest in the potential applications of quantum computing, it is critical to
understand the basis for potential exponential quantum advantage in quantum chemistry …

A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …

Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …

Coupled cluster theory is a general and systematic electronic structure method, but in
particular the highly accurate “gold standard” coupled cluster singles, doubles and …

We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …