172 research outputs found
Urban Heat Island traverses in the City of Adelaide, South Australia
No full textAbstract not availableRoger Clay, Huade Guan, Neville Wild, John Bennett, Vinodkumar, Cäcilia Ewen
Synthesis, Structural Characterization of Substituted Phenoxyimine Based Ti(IV) Complexes for Ring Opening Polymerization and DFT Studies
No full textAbstract A series of 4 new titanium complexes bearing phenoxyimine ligands that differ in their steric and electronic properties have been synthesized and investigated for the polymerization of ethylene and rac‐lactide. X‐ray crystal structures of these catalysts reveal compounds 1–3 exhibit distorted octahedral geometry while complex 4 shows distorted trigonal bipyramidal. The substituents on the phenoxyimine framework have a profound influence on the catalytic activities of these compounds in the polymerization reactions. All four complexes afforded polylactide with a heterotactic bias in ring opening polymerization of rac‐lactide. In addition to this, density functional theory calculations using (B3LYP) with the 6‐311++G (d, p) basis set and no constraints were used while doing geometry optimizations and compared with experimental results. Hirshfeld surface analysis, MEP and Mulliken charge also reported an unexpected relationship between the nitrogen, oxygen on the ligands, titanium isopropoxide, and good relation between the experimental findings.Funder:
Nara Institute of Science and Technology
https://doi.org/10.13039/10001532
Structural and optical modification of ZnO:Al thin films by molybdenum co-doping and the origin of green emission
No full textR-matrix calculations of low-energy electron alkane collisions
No full textAb initio electron scattering calculations are presented for methane, ethane and propane with particular emphasis on elastic cross sections. Calculations are performed with the Quantemol-N expert system which runs the UK polyatomic R-matrix code. These calculations are presented which systematically increase the size of the coupled states expansion which is used to represent polarisation effects in the scattering wave function. Agreement with experimental measurements is obtained provided sufficient coupled states are included in the expansion. Whether these coupled states expansions really converge the polarisation potential and the prospects for further calculations are discussed. (c) 2007 Elsevier B.V. All rights reserved
Structural and dielectric characterization of combustion synthesized perovskite neodymium aluminate
No full text
Calculation of electron-impact rotationally elastic total cross sections for NH<sub>3</sub>, H<sub>2</sub>S, and PH<sub>3</sub> over the energy range from 0.01 eV to 2 keV
No full textThis paper report results of calculation of the total cross section QT for electron impact on NH3, H2S,and PH3 over a wide range of incident energies from 0.01 eV to 2 keV. Total cross sections QT (elastic plus
electronic excitation) for incident energies below the ionization threshold of the target were calculated using the
UK molecular R-matrix code through the Quantemol-N software package and cross sections at higher energies
were derived using the spherical complex optical potential formalism. The two methods are found to give
self-consistent values where they overlap. The present results are, in general, found to be in good agreement with
previous experimental and theoretical results
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