The multiconfigurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly correlated molecular problems. The limitation of the approach is generally given by the number of strongly correlated orbitals in the molecule, since its cost will grow exponentially with this number. We present a new multiconfigurational...

The specific π-π interactions between curved and planar structures, which are different from the general π-π interactions between planar arenes, have generated great attention due to their brand-new, unique, and fascinating photoelectric properties. Herein, the curved-planar (C-P) π-π interactions between corannulene, pyrene and coronene have been investigated using the DFT-D method. A series o...

The carbonaceous chondrite meteorites are fragments of asteroids that have remained relatively unprocessed since the formation of the Solar System 4.56 billion years ago. The major organic component in these meteorites is a macromolecular phase that is resistant to solvent extraction. The information contained within macromolecular material can be accessed by degradative techniques such as pyro...

The analysis of organic compounds in combustion exhaust particles and the chemical transformation of soot by nitrogen oxides are key aspects of assessment and mitigation of the climate and health effects of aerosol emissions from fossil fuel combustion and biomass burning. In this study we present experimental and analytical techniques for efficient investigation of oxygenated and nitrated deri...

Let ( ) ; G V E = be a simple connected graph. The sets of vertices and edges of G are denoted by ( ) V V G = and ( ) E E G = , respectively. In such a simple molecular graph, vertices represent atoms and edges represent bonds. The Sanskruti index ( ) S G is a topological index was defined as