The electronic excitation energies and transition dipole moments are the essential ingredients to compute an optical spectrum of any molecular system. Here we extend the exciton scattering (ES) approach, originally developed for computing excitation energies in branched conjugated molecules, to the calculation of the transition dipole moments. The ES parameters that characterize contributions o...

Decomposition of activation free energies of chemical reactions, into enthalpic and entropic components, can provide invaluable signatures of mechanistic pathways both in solution and in enzymes. Owing to the large number of degrees of freedom involved in such condensed-phase reactions, the extensive configurational sampling needed for reliable entropy estimates is still beyond the scope of qua...

We propose a scheme to measure quantum Stokes parameters, their fluctuations and correlations. The proposal involves measurements of intensities and intensity-intensity correlations for suitably defined modes, which can be produced by a combination of half wave and quarter wave plates. ∗email: [email protected] †email: [email protected]

We investigate the equivalence between spectral characteristics of the Laplace operator on a metric graph, and the associated unitary scattering operator. We prove that the statistics of level spacings, and moments of observations in the eigenbases coincide in the limit that all bond lengths approach a positive constant value.

In this work, we give an overview of recently derived quantum hydrodynamic and diffusion models. A quantum local equilibrium is defined as a minimizer of the quantum entropy subject to local moment constraints (such as given local mass, momentum and energy densities). These equilibria relate the thermodynamic parameters (such as the temperature or chemical potential) to the densities in a non-l...

first principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (dft) method. computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. all calculations were performed using dmol3 code which is based on dft. the doubl...

in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...

mesophilic bacteria, fungi and actinomycetes varied during composting cycles with high numbers in the initial and final cycles with maximal values in compost c and d, and sharply decreased in the heating cycles. staphylococcus aureus and bacillus subtilis were dominated at the initial composting cycle. whereas, at maturity bacillus subtilis was the major followed by b.badies, b.polymixa and b.b...

long term monitoring programme on brine shrimp ( artemia sp.) is being carried out by the environment agency, abu dhabi, united arab emirates (ead) with the prime purpose of understanding the population dynamics, ecology and habitat requirements of artemia at al wathba lake, situated within al wathba wetland reserve, which is an artificial wetland near abu dhabi city. the present study, being a...

The IR and NMR spectra were coupled with quantum chemical calculations in DFT approach usingthe hybrid B3LYP exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.