How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

Recent years have seen a significant increase in the use of machine intelligence for
predicting the electronic structure, molecular force fields, and physicochemical properties of …

London dispersion constitutes one of the fundamental interaction forces between atoms and
between molecules. While modern computational methods have been developed to …

Computational prediction of limiting activity coefficients is of great relevance for process
design. For highly nonideal mixtures including molecules with directed interactions, methods …

The inhibition effect of newly synthesized eco-friendly pyrazole derivatives NPDM and NPD
on the corrosion of the mild steel (MS) in 0.5 MH 2 SO 4 solution was investigated by the …

Acid dissociation constants (p K a's) are key physicochemical properties that are needed to
understand the structure and reactivity of molecules in solution. Theoretical p K a's have …

We present a systematic, top-down, thermodynamic parametrization scheme for dissipative
particle dynamics (DPD) using water-octanol partition coefficients, supplemented by water …

We present a theoretical/computational framework for accurate calculation of hydration free
energies of ionized molecular species. The method is based on a molecular theory, 3D …

On the basis of literature analysis, we have built a database containing fusion temperatures
of two-component molecular cocrystals and individual compounds (1947 cocrystals/salts). In …

Over the past decade, computational chemistry has become one of the key components of
catalysis research and has deserved a place in the catalysis toolbox next to such common …