The solvation structures of calcium (Ca2+) and magnesium (Mg2+) ions with the presence of
hydroxide (OH−) ion in water are essential for understanding their roles in biological and …

A stochastic search of the potential energy surface for the formic acid dimers results in 21
well-defined minima. A number of structures are reported here for the first time, others have …

The insertion process of Naproxen into model dimyristoylphosphatidylcholine (DMPC)
membranes is studied by resorting to state-of-the-art classical and quantum mechanical …

The potential energy surfaces of the HCl (H2O) n (n is the number of water molecules)
clusters are systematically explored using density functional theory and high‐level ab initio …

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 …

Electronically conductive protein‐based materials can enable the creation of bioelectronic
components and devices from sustainable and nontoxic materials, while also being well …

In the current work, a deep study to understand the adsorption phenomena occurring in
single and multicomponent systems was conducted by using spectroscopic characterization …

Exploration of the potential energy surfaces (PESs) of various microsolvated species
associated with the microsolvation of the nitrate anion using density functional theory …

Hydrated calcium ion clusters have received considerable attention due to their essential
role in biological processes such as bone development, hormone regulation, blood …

Descriptors of chemical bonding derived from five different analysis tools based on quantum
mechanics (natural charges, electron density differences, atoms in molecules (AIM), natural …