Aromatic molecules with π electrons are commonly involved in chemical and biological recognitions. For example, nucleobases play central roles in DNA/RNA structure and their interactions with proteins. The delocalization of the π electrons is responsible for the high polarizability of aromatic molecules. In this work, the AMOEBA force field has been developed and applied to 5 regular nucleobase...

The geometries, electronic and magnetic properties of neutral and negatively charged Mn(coronene)m (M = V and Ti; n, m = 1, 2) complexes were investigated using density functional theory. The results show that one V or Ti atom prefers to occupy the η(6)-site in M(coronene)(0/-) complexes and to be sandwiched between the two coronene molecules in M(coronene)2(0/-) complexes. Two metal atoms alwa...

Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different number of N atoms). The results reveal simultaneous effects of structure and number of Heteroatom on th...

We study the impact of quenched disorder on dynamics locally constrained quantum spin chains, that describe 1D arrays Rydberg atoms in both frozen (Ising-type) and dressed ($XY$-type) regime. Performing large-scale numerical experiments, we observe no trace many-body localization even at large disorder. Analyzing role terms systems show they act two, distinct competing ways: as an on-site term ...

Abstract In addition to being used as an energy source, coal also has significant potential for other, more sustainable uses including water treatment. this study, we present a simple approach treat that was produced during oil production and contained total dissolved solids (TDS) content of over 150 g/L using Powder River Basin (PRB) coal. PRB packing material in flow-through column effectivel...

Stability of the π-π stacking interactions in the Ben||substituted-coronene and HFBen||substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben and HFBen are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four X groups, and X= NH2, CH3, OH, H, F, CF3, CN and NO). ...