Energy decomposition analysis (EDA) methods bridge the gap between electronic structure
calculations and conceptual interpretations of molecular interactions. The recently …

The demand for alternative energy is increasing globally, leading to the increased
importance of energy harvesting technologies. Research is being conducted on the …

The developed process is based on alternative, green and cheap solvents for efficient
desulfurization of fuels. Several deep eutectic solvents (DESs) were successfully …

The blood–brain barrier (BBB) represents a major obstacle to delivering drugs to the central
nervous system (CNS), resulting in the lack of effective treatment for many CNS diseases …

Herein, we have demonstrated the solvent specific ground state and excited state
aggregates of the molecule ((1E, 2E)-1, 2-bis ((E)-3-phenylallylidene) hydrazine: BISCH) in …

Subsequent to the recent re-definition of hydrogen bonding by the IUPAC committee, there
has been a growing search for finding the presence of this ever interesting non-covalent …

High-resolution X-ray crystallography and two-dimensional NMR studies demonstrate that
water-mediated conventional hydrogen-bonding interactions (N–H··· N, O–H··· N, etc.) …

Background In the study of biomolecular structures and interactions the polar hydrogen-π
bonds (Hp-π) are an extensive molecular interaction type. In proteins 11 of 20 natural amino …

Laser desorption-ionization mass spectrometry (MS) shows great potential for in situ
molecular analysis of planetary surfaces and microanalysis of space-returned samples or …

Complexes of 9-methyladenine with 46 heterocycles commonly found in drugs were located
using dispersion-corrected density functional theory, providing a representative set of 408 …