For many years the nature of the disordered structure of vaterite, a calcium carbonate polymorph that plays a significant role in biomineralisation, has been debated. In the...

Emission of nitrogen oxides (NOx) are one of the major environmental concerns arising from the combustion of syngas. Strategies to reduce emission and improve the efficiency of...

A homoleptic gadolinium­(III) complex with the smallest helicene-type ligand, 1,10-phenanthroline-N,N′-dioxide (phendo) [Gd­(phendo)4]­(NO3)3·xMeOH (phendo =...

Hybrid organic–inorganic perovskite materials are promising materials for photovoltaic and optoelectronic applications. Nevertheless, the construction of a computationally...

Starting from ab initio calculations and using a force matching procedure, we have developed a new force field for molecular dynamics simulations of self-assembled monolayers of...

Olfactory sense remains elusive regarding the primary reception mechanism. Some studies suggest that olfaction is a spectral sense, the olfactory event is triggered by electron...

A detailed kinetic model for the thermal decomposition of the advanced fuel Jet-Propellant 10 (JP-10) was constructed using a combination of automated mechanism generation...

Hybrid organic–inorganic perovskite materials are promising materials for photovoltaic and optoelectronic applications. Nevertheless, the construction of a computationally...

By means of ab initio calculations, we investigate the possibility of existence of a boron nitride (BN) porous two-dimensional nanosheet, which is geometrically similar to the...

The pyrolysis of nitroethane has been investigated over the temperature range of 682–1423 K in a plug flow reactor at a low pressure. The major species in the pyrolysis process...

Emission of nitrogen oxides (NOx) are one of the major environmental concerns arising from the combustion of syngas. Strategies to reduce emission and improve the efficiency of...

Hybrid organic–inorganic perovskite materials are promising materials for photovoltaic and optoelectronic applications. Nevertheless, the construction of a computationally...

The Huang-Rhys Factors and intramolecular reorganization energies λi (eV) for each vibrational frequency ωi (cm-1) of HCN in its neutral and anionic states.

Hybrid organic–inorganic perovskite materials are promising materials for photovoltaic and optoelectronic applications. Nevertheless, the construction of a computationally...

We report here a structural and photophysical study of lanthanide complexes with the di-deprotonated form of the bibracchial lariat ether...

Propagation of inductive and resonance effects of phenyl substituents within 1-(substituted phenyl)-6,7-dimethoxy-3,4-dihydro- and -1,2,3,4-tetrahydroisoquinolines were studied...

Intrastrand thymine dimerization is the dominant process leading to DNA photodamage after ultraviolet irradiation. However, the mechanism behind this photoreaction is not well...

The presence of the MeO-5 in the structure 5-methoxyamphimidine (5) is unusual in the light of a recent analysis of the relationships among sponge- and tunicate-derived...

We report an easy access to the salts of the LiC(BMe)11- anion, which greatly simplifies the synthesis of compounds carrying the −C(BMe)11- substituent, including the title...

The reactions of H atoms with ethane and three chlorinated ethanes (C2H5Cl, 1,2-C2H4Cl2, and CH3CCl3) have been studied experimentally using the Discharge Flow/Resonance...