Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

Porous materials are excellent candidates for water remediation in environmental issues.
However, it is still a key challenge to design efficient adsorbents for rapid water purification …

Hydrogen adsorption on different benzenes, both organic and inorganic, decorated with Li
cations (Li+) was systematically studied by using quantum chemistry techniques. Our …

A systematical theoretical work on physisorption of H 2 molecules by both pristine and Li+-
decorated per-hydroxylated pillar [6] arene (PPA) in the gas phase has been performed by …

Magnetic hyperthermia therapy has been widely used in the nonsurgical treatment of
patients with advanced stage cancers that cannot be treated by surgery. It is minimally …

The present research employs density functional theory (DFT) computations to analyze the
structure and energy of complexes formed by psoralen drug with alkali (Li+, Na+, K+) and …

The detection of polycyclic aromatic hydrocarbons (PAHs) by electrospray ionization (ESI)
without additional reagents or targeted setup changes to the ionization source was observed …

Non-covalent interactions of two cations (Li+ and Na+) and hydrogen molecules with
coronene and hexagonal boron nitride models as well as their heterostructures (mBNC and …

A BN indole-containing aromatic scaffold has been synthesized and the cation–π binding
ability characterized by nuclear magnetic resonance (NMR) monitored titrations. The …

The substituent effect in monosubstituted benzene dimers mostly follows changes on
electrostatics mainly controlled by the direct interaction of the substituent and the other …