Driven by synergic advancements in high performance computing and theory, the capability
to estimate rate constants from first principles has evolved considerably recently. When this …

E-science infrastructures are becoming the essential tools for computational scientific
research. In this paper, we describe two e-science infrastructures: Science and Engineering …

The study of the influence of aromatic C–F group in directing crystal packing is an important
area of current research. The role of the aromatic C–F group in the formation of weak …

We evaluated excitation energy transfer (EET) coupling (J) between all pairs of chlorophylls
(Chls) and pheophytins (Pheos) in the protein environment of photosystem II based on the …

This article presents N2+ fragment yields following nitrogen K-shell photo-absorption in the
NH+ molecular ion measured at the SOLEIL synchrotron radiation facility in the photon …

A detailed spectroscopic study on ethyl methyl carbonate, a green solvent, has been carried
out by recording vacuum ultraviolet and infrared spectra. The vacuum ultraviolet …

Background A maximum entropy approach is proposed to predict the cytotoxic effects of a
panel of colchicine derivatives in several human cancer cell lines. Data was obtained from …

In this work, molecular dynamics simulations of the insertion of pioglitazone into the
nanotube with chirality (10, 10) at 400 K and 1 bar in the presence and absence of nicotine …

Purification requirements for 2-methylfuran (MF), a new furan biofuel, have increased the
demand for experimental liquid–liquid equilibrium (LLE) data and the identification of the …

High-protein diets contribute to an increase in urea follicular concentrations associated with
decreased fertility. Urea has been shown to interfere with the epidermal growth factor …