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

We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …

A novel octahedral distorted coordination complex was formed from a copper transition
metal with a bidentate ligand (1, 10-Phenanthroline) and characterized by Ultraviolet–visible …

Regenerable nanozymes with high catalytic stability and sustainability are promising
substitutes for naturally-occurring enzymes but are limited by insufficient and non-selective …

In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …

MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …

Catalytic solvent regeneration has attracted broad interest owing to its potential to reduce
energy consumption in CO2 separation, enabling industry to achieve emission reduction …

The origin and assignment of the complex main and satellite X-ray photoelectron
spectroscopy (XPS) features of the cations in ionic compounds have been the subject of …

The increasing occurrence of antibiotic-resistant bacteria and the dwindling antibiotic
research and development pipeline have created a pressing global health crisis. Here, we …

A novel series of Cu (II) complexes, including:[Cu (L 1) 2]: C1,[Cu (L 2) 2]: C2,[Cu (L 3) 2]:
C3,[Cu (L 4) 2]: C4, with four bis-N, O-bidentate Schiff base ligands (HL 1:(E)-4-[(2‑hydroxy-3 …