Search results for "chemistry [Cell Adhesion Molecules]"
showing 10 items of 2757 documents
The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study
2005
The coordination environment of uranyl in water has been studied using a combined quantum mechanical and molecular dynamics approach. Multiconfigurational wave function calculations have been performed to generate pair potentials between uranyl and water. The quantum chemically determined energies have been used to fit parameters in a polarizable force field with an added charge transfer term. Molecular dynamics simulations have been performed for the uranyl ion and up to 400 water molecules. The results show a uranyl ion with five water molecules coordinated in the equatorial plane. The U-O(H(2)O) distance is 2.40 A, which is close to the experimental estimates. A second coordination shell…
Crystal structure of sinhalite MgAlBO4 under high pressure
2015
We report on high-pressure angle-dispersive X-ray diffraction data up to 27 GPa for natural MgAlBO4 sinhalite mineral and ab initio total energy calculations. The experimental bulk modulus of sinhalite is B-0 = 171(3) GPa with a first-pressure derivative of B-0' = 4.2(3). A comparison with other olivine-type compounds shows that the value for B0 is 27% larger than that of Mg2SiO4 forsterite and 29% smaller than that of Al2BeO4 chrysoberyl. These differences are interpreted, on the basis of our ab initio calculations, in terms of the relative incompressibility of Al-O bonds in AlO6 octahedra (with a calculated bulk modulus of 250(1) GPa) as compared to Mg-O bonds in MgO6 octahedra (with a ca…
Carbon and nitrogen stable isotope ratios of soils and grasses as indicators of soil characteristics and biological taxa
2019
Abstract The use of stable isotope techniques can assist in understanding interactions of plants with various abiotic and biotic processes. In the research, we focused on carbon (C) and nitrogen (N) isotopes because they are the most important resources influencing plant function and the biogeochemical cycles. The 13C/12C and 15N/14N ratios in plants and in soils and the relationships between these ratios and biological and environmental factors of widely distributed native C3 plants (couch grass, plantain and yarrow) collected from two sites in St. Petersburg, Russia were studied. The soil characteristics of the sites were rather different. This had a significant effect on the isotope rati…
Sr-isotope analysis of speleothems by LA-MC-ICP-MS: High temporal resolution and fast data acquisition
2017
Speleothems are well established climate archives. A wide array of geochemical proxies, including stable isotopes and trace elements are present within speleothems to reconstruct past climate variability. However, each proxy is influenced by multiple factors, often hampering robust interpretation. Sr isotope ratios (87Sr/86Sr) can provide useful information about water residence time and water mixing in the host rock, as they are not fractionated during calcite precipitation. Laser ablation multi-collector-inductively coupled plasma mass spectrometry (LA-MC-ICP-MS) has rarely been used for determination of Sr isotope signatures in speleothems, as speleothems often do not possess appropriate…
Impact of hydroxy and octyloxy substituents of phenothiazine based dyes on the photovoltaic performance
2013
Two novel organic dyes containing hydroxy and octyloxy substituents onto a phenothiazine skeleton were synthesized and their effects on the photovoltaic performance were studied. Hydroxy acts as an ancillary anchoring unit along with the carboxylic group, while the phenothiazine modified moiety acts as an electron donor. The photophysical and electrochemical studies revealed that maximum absorbance of the dye with the hydroxy group in the solution was blue shifted and its band gap increased, indicating that donor acceptor strength was reduced as compared to the octyloxy substituted dye. Furthermore, electron lifetime of the organic dye with the hydroxy moiety was shorter due to smaller resi…
Synthesis and photovoltaic performance of dihydrodibenzoazepine-based sensitizers with additional lateral anchor
2013
Three novel metal-free organic dyes with dihydro-5H-dibenzo[b,f]azepine as a donor and cyanoacrylic acid as an anchoring unit were designed as an innovative linear skeleton of D-D-pi-A type of organic dyes. The conversion efficiency of the derived dye-sensitized solar cells is moderate. Among them, the dye with a hydroxy group as an additional anchoring moiety exhibited the highest UV-Vis absorption with a maximum molar extinction coefficient of 24,136 M-1 cm(-1) at lambda(max) = 458 nm and the best photovoltaic performance with an overall power conversion efficiency of 4.88%, while the dye with a carboxy group as an additional anchoring moiety exhibited the lowest conversion efficiency (4.…
Theoretical Study of the Electronic Excited States of Tetracyanoethylene and Its Radical Anion
2005
The low-lying electronic states of tetracyanoethylene (TCNE) and its radical anion were studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbital (ANO) basis sets. The results obtained yield a full interpretation of the electronic absorption spectra, explain the spectral changes undergone upon reduction, give support to the occurrence of a bound excited state for the anionic species, and provide valuable information for the rationalization of the experimental data obtained with electron transmission spectroscopy.
Probing NiO nanocrystals by EXAFS spectroscopy
2010
Abstract The structure relaxation in nanocrystalline NiO (nano-NiO, 13 nm crystallite size) has been studied by X-ray absorption spectroscopy at the Ni K-edge at 300 K. Conventional single-scattering analysis of the EXAFS signals from the first two coordination shells showed a lattice volume expansion by about 1% and a contraction of the Ni–O bonds by about 0.5% in nano-NiO compared to microcrystalline NiO. A more sophisticated approach, based on a combination of classical molecular dynamics and ab initio multiple-scattering EXAFS theory, allowed us to interpret both static relaxation and lattice dynamics in nano-NiO.
On the Low-Lying Excited States ofsym-Triazine-Based Herbicides
2005
We report a joint computational and luminescence study on the low-lying excited states of sym-triazines, namely, 1,3,5-triazine (1) and the ubiquitous herbicides atrazine [6-chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (2)] and ametryn [6-methylthio-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (3)]. Geometrical structures, energetics, and transition and state properties of I and 2 were computed at the TD-DFT, CASSCF, and CASPT2 levels of theory. The fluorescence and phosphorescence emission spectra, lifetimes, and fluorescence quantum yields were measured for the three compounds, and from these, the energies of the lowest excited states and their corresponding radiative rates…
Geochemical signature of Paleozoic accretionary complexes of the Central Asian Orogenic Belt in South Mongolia: Constraints on arc environments and c…
2006
Abstract We report a reconnaissance geochemical and Nd-isotopic study for 33 metaigneous and metavolcaniclastic rocks from the ca. 470 to 290 Ma old Gurvan Sayhan, Zoolen, Nemegt Uul, Bayanleg-Hatuu, and Tseel mountain ranges in southern Mongolia, in order to infer tectonic environments, test a recently proposed multiple terrane model, and explore the late-stage development of the southern Central Asian Orogenic Belt (CAOB). Samples from the Gurvan Sayhan and the Zoolen ranges have a predominantly intermediate, calc-alkaline composition; they display LREE enrichment, excess abundances of fluid-soluble elements, and low concentrations of high-field strength elements. These data, in combinati…