Dye sensitized solar cells (DSSCs) are currently attracting widespread academic and commercial interest for the conversion of sunlight into electricity because of their low cost and high DSSCs are similar to natural photosynthesis in the initial processes involving in light-harvesting and charge separation. To gain a better understanding of the role of the sensitizer, particularly of its electr...

This work presents a heuristic for describing the next best view location for an autonomous agent exploring an unknown environment. The approach considers each robot as a point mass with omnidirectional and unrestricted vision of the environment and line-of-sight communication operating in a polygonal environment which may contain holes. The number of robots in the team is always sufficient for...

Iron sulfur cluster anions (FeS)m- (m = 2-8) are studied by photoelectron spectroscopy (PES) at 3.492 eV (355 nm) and 4.661 eV (266 nm) photon energies, and by density functional theory (DFT) calculations. The most probable structures and ground state spin multiplicities for (FeS)m- (m = 2-8) clusters are tentatively assigned through a comparison of their theoretical and experiment first vertic...

Most approximations to the exchange-correlation functional of Kohn-Sham density functional theory lead to delocalization errors that undermine the description of charge-transfer phenomena. We explore how various approximate functionals and charge-distribution schemes describe ground-state atomic-charge distributions in the lithium-benzene complex, a model system of relevance to carbon-based sup...

The effects of weak intermolecular interactions on 10 vibrational normal modes of pyrimidine are investigated by Raman spectroscopy and electronic structure computations. Hydrogen-bonded networks of water induce a shift to higher energy in certain normal modes of pyrimidine with increasing water concentration, while other modes are relatively unaffected. Pyrimidine molecules also exhibit weak C...

Abstract New tellurite glasses with composition (in mol%): 60TeO 2 –(30-x)ZnO–5Bi O 3 –5TiO -xB (where x = 0, 2.5, 5.0, 7.5 and 10.0) were fabricated using conventional melt quenching method. Compositional dependence of the on their density, thermal, refractive index optical properties investigated. X-Ray Diffraction analysis was carried out to confirm nature thus formed glasses. Density, index...

In this work we was study correlation between electronic structure of (R)-4-menthen-3-one and restricted transitions its conformers. By NBO analysis, carried out in ab inition methods, found special orbital interactions sterical effects conformers (R)-4-menthen-3-one, which explained difficults inversion rotation.

The conformational and structural properties of the inhalational anesthetic isoflurane (1-chloro-2,2,2-trifluoroethyl difluoromethyl ether) have been probed in a supersonic jet expansion using Fourier-transform microwave (FT-MW) spectroscopy. Two conformers of the isolated molecule were identified from the rotational spectrum of the parent and several (37)Cl and (13)C isotopologues detected in ...

In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of N (Nitrogen in imidazole ring) in N–H...O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also we examined the trends of environmental effect o...

The present study aims at a fundamental understanding of bonding characteristics of the C-Br and O-Br bonds. The target molecular systems are the isomeric CH3OBr/BrCH2OH system and their decomposition products. Calculations of geometries and frequencies at different density functional theory (DFT) and Hartree-Fock/Møller-Plesset (HF/MP2) levels have been performed. Results have been assessed an...