A thorough exploration of the molecular basis for hydrophobicity with a comprehensive set of
theoretical tools and an extensive set of organic solvent S/water binary systems is discussed …

Effective selective recycling of spent lithium‐ion batteries (S‐LIBs) and giving recycled
products a “second life” are crucial for advancing energy supply circularity, environmental …

There is experimental evidence that solid mixtures of the rhodium dimer [Cp* RhCl2] 2 and
benzo [h] quinoline (BHQ) produce two different polymorphic molecular cocrystals called 4α …

Accurate calculation of absorption spectra of aqueous NO2− requires rigorously sampling
the quantum potential energy surfaces for microsolvation of NO2− with at least five explicit …

UV–vis spectra of anionic ibuprofen and naproxen in a model lipid bilayer of the cell
membrane are investigated using computational techniques in combination with a …

The potential energy surfaces for the interactions between the [EMIM]+ cation (1–ethyl–3–
methylimidazolium) with the series of acetate, bromide, and tetrafluoroborate anions are …

This study focuses on the encapsulation of the entire series of halides by the 512 cage of
twenty water molecules and on the characterization of water to water and water to anion …

By means of the Interaction Region Indicator (IRI) and Quantum Theory of Atoms in
Molecules (QTAIM), the influence exerted by NH 2 (amino) and CN (cyano) as electron …

The effect of solvent was investigated at the DFT level, M06-2X/6-31++ G (d, p), for the
implicit, namely the universal solvent model based on solute electron density (SMD) and …

Neutral (n) and zwitterionic (z) forms of cysteine monomers are combined in this work to
extensively explore the potential energy surfaces for the formation of cysteine dimers in …