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

Luminescent small, all‐organic molecules are of tremendous interest in materials and life
science applications. Nevertheless, targeted design requires a basic understanding of the …

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

A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …

Artificial intelligence and specifically machine learning applications are nowadays used in a
variety of scientific applications and cutting-edge technologies, where they have a …

Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

The energy of interaction between molecules is commonly expressed in terms of four key
components: electrostatic, polarization, dispersion, and exchange-repulsion. Using …

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

In present study, a multiscale computational analysis is performed to understand the impact
of structural modification through electron-deficient group substitution on the electronic and …

The mechanical properties of crystalline materials are crucial knowledge for their screening,
design, and exploitation. Density functional theory (DFT), remains one of the most effective …