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 …

An exploration of the antioxidant power of curcumin, demethoxycurcumin, and
bisdemethoxycurcumin, three natural antioxidants found in Curcuma longa, is reported in …

A wide variety of descriptors of the evolution of bonding, rooted in the formalism of quantum
mechanics, but otherwise conceptually and methodologically independent of each other …

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 first step in comprehending the properties of Au10 clusters is understanding the lowest
energy structure at low and high temperatures. Functional materials operate at finite …

We present a detailed computational analysis of the UV/Vis spectra of caffeine, paraxanthine
and theophylline in aqueous solution. A hierarchy of solvation approaches for modeling the …

Lowest-energy structures, the distribution of isomers, and their molecular properties depend
significantly on geometry and temperature. Total energy computations using DFT …

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 …

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