The vertical excitation energies of 17 boron–dipyrromethene (BODIPY) core structures with
a variety of substituents and ring sizes are benchmarked using time-dependent density …

Experimental vapor pressures, vaporization, fusion, and sublimation enthalpies of a number
of bromo-and iodo-substituted methylbenzenes have been studied by transpiration method …

The cationic dummy atom approach provides a powerful nonbonded description for a range
of alkaline-earth and transition-metal centers, capturing both structural and electrostatic …

Generation of hydrogen by photochemical, electrochemical, and other means is a vital area
of research today, and a variety of materials have been explored as catalysts for this …

Imidazolium cations are promising candidates as covalently tetherable cations for
application in anion exchange membranes. They have generated specific interest in alkaline …

Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus
yielding the forces governing its dynamics, using classical physics rather than more …

Despite more and more remarkable computational ab initio results are nowadays
continuously obtained for large macromolecular systems, the development of new linear …

Porous metal–graphyne framework (MGF) made up of graphyne linker decorated with
lithium has been investigated for hydrogen storage. Applying density functional theory spin …

Graphene (G) reactivity toward oxygen is very poor, which limits its use as electrode for the
oxygen reduction reaction (ORR). Contrarily, boron-doped graphene was found to be an …

Due to both technical and methodological difficulties, determining and analyzing charge
densities of very large molecular systems represents a serious challenge that, in the …