There is great need for stand-alone luminescence-based chemosensors that exemplify
selectivity, sensitivity, and applicability and that overcome the challenges that arise from …

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

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …

The electronic Schrödinger equation can only be solved analytically for the hydrogen atom,
and the numerically exact full configuration-interaction method is exponentially expensive in …

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 …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

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

Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …