By utilizing single-molecule defocused wide-field fluorescence microscopy, we have investigated the molecular structural properties such as transition dipole moment orientations and the angular relationship among chromophores, as well as structural distortions and flexibilities depending on the ring size, in a series of cyclic porphyrin arrays bearing close likeness in overall architectures to ...

Quantum chemical calculations of CF(3)Br and the CF(3) radical are performed using density functional theory (DFT) and time-dependent DFT (TDDFT). Molecular structures, vibrational frequencies, dipole moment, bond dissociation energy, and vertical excitation energies of CF(3)Br are calculated and compared with available experimental results. The performance of six hybrid and five hybrid meta fu...

Structural and dynamical properties of the hydration of Li(+), Na(+), and K(+) in liquid water at ambient conditions were studied by first principles molecular dynamics. Our simulations successfully captured the different hydration behavior shown by the three alkali ions as observed in experiments. The present analyses of the dependence of the self-diffusion coefficient and rotational correlati...

The technique of Quantitative Structure Property Relationships has been applied to the glass transition temperatures of polyarylethersulphones. A general equation is reported that calculates the glass transition temperatures with acceptable accuracy (correlation coefficients of between 90-67%, indicating an error of 10-30% with regard to experimentally determined values) for a series of 42 repo...

A theoretical study of the structure formation observed very recently [W. D. Ristenpart, I. A. Aksay, and D. A. Saville, Phys. Rev. Lett. 90, 128303 (2003)] in binary colloids is presented. In our model solely the dipole-dipole interaction of the particles is considered, electrohydrodynamic effects are excluded. Based on molecular dynamics simulations and analytic calculations we show that the ...

Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD...

We use molecular dynamics simulations in applied thermal gradients to study thermomolecular orientation (TMO) of size-asymmetric dipolar dumbbells with different molecular dipole moments. We find that the direction of the TMO is the same as in apolar dumbbells of the same size, i.e. the smaller atom in the dumbbell tends to orient towards the colder temperature. The ratio of the electrical pola...

We present an on-line database of all-atom force-field parameters and molecular properties of compounds with antimicrobial activity (mostly antibiotics and some beta-lactamase inhibitors). For each compound, we provide the General Amber Force Field parameters for the major species at physiological pH, together with an analysis of properties of interest as extracted from µs-long molecular dynami...

in current work a comprehensive mechanism based on intermediate radical termination theory is assumed for raft polymerization of styrene over cumyl dithiobenzoate as raft agent. rate constants for addition (ka) and fragmentation reactions (kf) are set to 6×106 and 5×104 respectively, which lead to an equilibrium constant value of k = ka/kf = 1.2 x 102. moment equations method was used to model ...

In addition, they do not need to be poled because they directly crystallize from melt or solution into the ferroelectric (β-) phase. Piezoelectricity in these materials is related to the electronegativity difference in hydrogen and fl uorine atoms, which determines an effective dipole moment in the direction normal to the carbon backbone. Consequently, these fi lms or nanostructures are often u...