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

TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

Spins in molecules are particularly attractive targets for next-generation quantum
technologies, enabling chemically programmable qubits and potential for scale-up via self …

Large spin-orbit coupling (SOC) is an intrinsic property of the heavy elements that directly
affects the electronic structures of the compounds. In this work, we report the synthesis and …

The occurrence of aromaticity in organic molecules is widely accepted, but its occurrence in
purely metallic systems is less widespread. Molecules comprising only metal atoms (M) are …

The concept of aromaticity was originally defined as a property of unsaturated, cyclic planar
organic molecules like benzene, which gain stability by the inherent delocalization of 4 n+ 2 …

A comprehensive overview of the performance of local hybrid functionals for molecular
properties like excited states, ionization potentials within the GW framework, polarizabilities …

A seminumerical algorithm capable of performing large-scale (time-dependent) density
functional theory (TD-DFT) calculations to extract excitation energies and other ground-state …

We present a gauge-origin invariant exact two-component (X2C) approach within a modern
density functional framework, supporting meta-generalized gradient approximations such as …

We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …