Computational studies on luminescent properties of lanthanides chelates are important for
the pre-synthetic design of new luminescent materials. However, the development of suited …

The composition of gases over a graphite oxide is found to depend on the temperature with
CO2 being the main component with a range of 23–460° C. In the temperature range of 150 …

Oxalic acid is believed to play an important role in the formation and growth of atmospheric
organic aerosols. However, as a common organic acid, the understanding of the larger …

A molecular-level understanding of the compositions and formation mechanism of
secondary organic aerosols is important in the context of growing evidence regarding the …

Oxalic acid is one of the simplest naturally occurring dicarboxylic acids that is abundantly
found in the atmosphere, and it has several stable structural conformers. Hydrogen-bonded …

The Rayleigh and hyper Rayleigh scattering properties of the binary (H2SO4)(H2O) n and
ternary (H2SO4)(NH3)(H2O) n clusters are investigated using a quantum mechanical …

Abstract Combined Metropolis Monte Carlo computer simulation and first-principles
quantum mechanical calculations of pyridine in water are performed to analyze the role of …

Cl−(H2O) n (n= 5–6) clusters were investigated using a basin hopping (BH) method coupled
with density functional theory (DFT). Structures, energetics, thermodynamics, and vibrational …

The solvent composition induced reentrant behavior of poly (N-isopropylacrylamide)(
PNIPAM) chains grafted on a SiO2 surface in water− methanol mixtures was investigated …

A detailed and systematic quantum-chemical calculation has been performed with high-level
density functional theory (DFT) to analyze the electrostatic interaction of methanesulfonic …