TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

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

A new local hybrid functional, LH20t, with a position-dependent exact-exchange admixture
governed by a simple local mixing function (g (r)= b· τ W (r)/τ (r)), combined with gradient …

The recent ωLH22t range-separated local hybrid (RSLH) is shown to provide outstanding
accuracy for the notorious benchmark problem of the two lowest excited-state potential …

An efficient computational protocol for the prediction of vibrationally resolved
phosphorescence spectra is developed and validated for five tris (2, 2′-bipyridine)-metal …

Local hybrid functionals are evaluated in linear-response TDDFT computations for a broad
range of excited-state properties including excited-state structures, fluorescence, and …

Local hybrid functionals are a class of exchange-correlation functionals that feature a real-
space dependent admixture of exact (Hartree–Fock like) exchange governed by a local …

Abstract The 1, 4-naphthoquinone skeleton is an important pharmacophoric unit found in
many biologically active natural products and many well-known chemotherapy agents, such …

Nitric oxide (NO) is one of the reactive nitrogen species (RNS) that has been proposed to be
a key signaling molecule in migraine. Migraine is a neurological disorder that is linked to …

Singlet fission (k SF) and excimer formation (k EXC) rate constants along with other
photophysical properties of thin solid layers of 1, 3-diphenylisobenzofuran and 11 of its …