Practical applications of guest-host liquid crystal systems are critically dependent on the alignment of the guest species within the liquid crystal host. UV/Vis absorption spectroscopy shows that the 1,5-dihydroxy-2,6-bis-(4-propylphenyl)-9,10-anthraquinone dye aligns within the E7 nematic host, giving an experimental dichroic ratio of 9.40 and dye order parameter of 0.74. This alignment was m...

The rotational spectra of anisole and of benzaldehyde were investigated in supersonic expansion at frequencies up to 41 GHz, and at room temperature in the millimetre-wave region, from 170 to 330 GHz. Accurate spectroscopic constants for the parent isotopomers in the ground vibrational state and for the first excited torsional state were determined for both molecules. The supersonic expansion s...

in this work, we have calculated the joule-thomson inversion curve of two important associating fluids, namely water and methanol, from the saft equation of state. comparisons with the available experimental data, for water and methanol indicate that this molecular based equation of state gives good prediction of the low temperature branch; but, unfortunately, due to lack of isenthalpic data fo...

In this work, we have calculated the Joule-Thomson inversion curve of two important associating fluids, namely water and methanol, from the SAFT equation of state. Comparisons with the available experimental data, for water and methanol indicate that this molecular based equation of state gives good prediction of the low temperature branch; but, unfortunately, due to lack of isenthalpic dat...

We predict an anomaly in highly excited bending spectra of acetylene with high vibrational angular momentum. We interpret this in terms of a vibrational shape effect with moment of inertia backbending, induced by a sequence of bifurcations with a transition from "local" to "orthogonal" modes.

Molecular dynamics simulations of the response to oscillating electric field elicited from an altitudinal dipolar molecular rotor mounted on the Au(111) surface and previously studied experimentally in static fields show unidirectional rotation in one of the three pairs of conformational enantiomers. The simulations are based on the universal force field and take into account electronic frictio...

A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...

We combine classical molecular dynamics simulations and quantum density functional theory calculations to study the temperature effects on the electron affinity of the water octamer. The atomistic simulations provide a sample of the cluster's conformations as a function of the temperature, on which the density functional calculations are carried on. As the temperature increases, the cluster und...

The numerical accuracy of linear scaling semiempirical methods LocalSCF and MOZYME is analyzed in comparison to conventional matrix diagonalization with respect to a variety of molecular properties including conformational energy, dipole moment, atomic charges, and bond orders. Major semiempirical MNDO, AM1, PM3, and PM5 Hamiltonians were considered in the study. As the numerical tests demonstr...