In many important processes in chemistry, physics, and biology the nuclear degrees of
freedom cannot be described using the laws of classical mechanics. At the same time, the …

Here, we present a parametrization of the metadynamics simulations for reactions involving
breaking the chemical bonds along a single collective variable coordinate. The …

We reply to the comment by J.‐M. Mewes, A. Hansen and S. Grimme (MHG), who
challenged the accuracy of our re value for the N⋅⋅⋅ Te distance in (C6F5) Te (CH2) …

Abstract Carbaboranes 1, 2‐(EH) 2‐closo‐1, 2‐C2B10H10 (E= S, Se) were prepared, in the
case of E= Se for the first time. Their semi‐experimental equilibrium molecular structures …

In this work we discuss the generally applicable Wigner sampling and introduce a new,
simplified Wigner sampling method, for computationally effective modeling of molecular …

Several ethylenedioxy‐bridged bisarenes with a variety of type and number of aryl groups
were synthesized to study non‐covalent dispersion‐driven inter‐and intramolecular aryl …

The study of the electronic and geometric structure of cobalt etioporphyrin-II (CoEP-II) and
parent cobalt porphyrin (CoP) molecules was carried out using density functional theory …

Currently, the largest (⁠ ra max= 19.9 Å) and by far the most complicated (234 atoms, C 1
symmetry, 696 independent geometrical parameters, and 27 261 interatomic terms) …

The structures of free hemiporphyrazine and dicarbahemiporphyrazine molecules were
determined by gas-phase electron diffraction and DFT calculations. Distance corrections (re …

Comprehensively and accurately characterizing matter information is the ultimate goal of
physics and chemistry, which can be achieved by conventional electron diffraction (CED) …