Energetic aspects of cyclic pi-electron delocalization: evaluation of the methods of estimating aromatic stabilization energies
MK Cyrański - Chemical reviews, 2005 - ACS Publications
In quantum mechanics the state of an electron is defined within the frame of probabilistic
theory. 1 The electrons of an isolated atom are confined to the space of this atom, which in …
theory. 1 The electrons of an isolated atom are confined to the space of this atom, which in …
Assessment of aromaticity via molecular response properties
P Lazzeretti - Physical chemistry chemical physics, 2004 - pubs.rsc.org
Assessment of aromaticity via molecular response properties - Physical Chemistry
Chemical Physics (RSC Publishing) DOI:10.1039/B311178D Royal Society of Chemistry …
Chemical Physics (RSC Publishing) DOI:10.1039/B311178D Royal Society of Chemistry …
Calculation of current densities using gauge-including atomic orbitals
A method for calculating the various components of the magnetically induced current-density
tensor using gauge-including atomic orbitals is described. The method is formulated in the …
tensor using gauge-including atomic orbitals is described. The method is formulated in the …
Circumcoronenes
Circumcoronene, a hexagonal graphene fragment with six zigzag edges, has been the focus
of theoretical studies for many years, but its synthesis in solution has remained a challenge …
of theoretical studies for many years, but its synthesis in solution has remained a challenge …
Circumpentacene with Open‐Shell Singlet Diradical Character
Circumacenes (CAs) are a distinctive type of benzenoid polycyclic aromatic hydrocarbons
where an acene unit is completely enclosed by a layer of outer fused benzene rings. Despite …
where an acene unit is completely enclosed by a layer of outer fused benzene rings. Despite …
Application of AIM Parameters at Ring Critical Points for Estimation of π‐Electron Delocalization in Six‐Membered Aromatic and Quasi‐Aromatic Rings
M Palusiak, TM Krygowski - Chemistry–A European Journal, 2007 - Wiley Online Library
The AIM parameters at the ring critical point (the electron density and its Laplacian, the total
electron energy density and both its components, potential and kinetic electron energy …
electron energy density and both its components, potential and kinetic electron energy …
Optical and electrical characterization of a ZnO/coronene-based hybrid heterojunction photodiode
Metal oxide hexagonal ZnO thin film with thickness of approximately 509 nm was
successfully grown on a glass/ITO substrate by electrochemical deposition. It was observed …
successfully grown on a glass/ITO substrate by electrochemical deposition. It was observed …
[PDF][PDF] The eccentric connectivity index of polycyclic aromatic hydrocarbons (PAHs)
Let G=(V, E) be a simple connected graph with vertex set V (G) and edge set E (G). A
molecular graph is a simple connected graph such that its vertices correspond to the atoms …
molecular graph is a simple connected graph such that its vertices correspond to the atoms …
Advancements in cathode materials for potassium-ion batteries: current landscape, obstacles, and prospects
The development of advanced energy storage technologies has assumed paramount
significance in addressing the escalating demands for sustainable and eco-friendly power …
significance in addressing the escalating demands for sustainable and eco-friendly power …
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons
The aromaticity and local‐aromaticity of a large set of polycyclic aromatic hydrocarbons
(PAHs) is studied using multicenter delocalization indices from generalized population …
(PAHs) is studied using multicenter delocalization indices from generalized population …