Prowadzenie badań naukowych w warunkach izolacji więziennej

Abstract

1 Paweł M o c z y d ł o w s k i (2003: 89) parafrazuje określenie z Archipelagu Gułag Aleksandra Sołżenicyna, że "więzienia to rozrzucone, samotne, trudno dostępne wyspy. I dostać się tam i wydostać stamtąd trudno".

Adaptive σ‐Aromaticity in an Unsaturated Three‐Membered Ring

“…The CMO‐NICS calculations and Wiberg bond indices were carried out with the NBO 6.0 program [30] . Electron density of delocalized bonds (EDDB) analyses [23] performed with the RunEDDB script [31] were based on natural atomic orbitals (NAOs) computed using the NBO 6.0 program [30] . Optimized structures were visualized by the CYLview program [32] .…”

Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?

“…6c (d-metallamonocycles) and the standard parameters provided by Krygowski et al [6b,27] The EDDBbased partition and orbital-decomposition were performed within the representation of natural atomic orbitals (NAO) [18] as implemented in the NBO 6.0 software [34] and the script program written by one of the authors (DS). [35] The corresponding EDDB(r) isosurfaces were generated by means of the standard tools from the Gaussian 09 package (Formchk and Cubegen). [29] To depict ACID and EDDB(r) we used popular molecular editor and visualizer Avogadro 1.0.…”

Adaptive Aromaticity in 18e Metallapentalenes

“…The frequency calculations at the same level (U)­B3LYP/def2-TZVP are performed to identify that all stationary points are minima (non-imaginary frequency). The gauge-invariant atomic orbitals are used to compute the nucleus-independent chemical shift (NICS) , and iso-chemical shielding surfaces (ICSS). , The continuous set of gauge transformations method is used to compute the anisotropy of induced current density (AICD). , Electron density of delocalized bonds (EDDB) analysis is performed at the CAM-B3LYP level with the RunEDDB script, based on the natural atomic orbitals computed by the NBO 7.0 program. The fuzzy atom bond order (FBO) , analysis, bond order density, nature adaptive orbitals (NAdO), , biorthogonalized molecular orbitals, and localized molecular orbitals (LMOs, Pipek–Mezey localization) were obtained via the Multiwfn 3.8 program .…”