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Conditions giving rise to intense visible room temperature photoluminescence in SrWO4 thin films: the role of disorder
(Elsevier B.V., 2005-06-06)
The nature of intense visible photoluminescence at room temperature of SrWO4 (SWO) non-crystalline thin films is discussed in the light of experimental results and theoretical calculations. The SWO thin films were synthesized ...
Gas-phase structure and new vibrational study of methyl trifluoroacetate (CF3C(O)OCH3)
(John Wiley & Sons Ltd, 2009-12)
The molecular structure of methyl trifluoroacetate (CF3C(O)OCH3) has been determined in the gas phase from electrondiffraction data supplemented by abinitio (MP2) and DFT calculations using different basis sets. Experimental ...
Ab initio calculations of elastic properties of compressed Pt
(2007)
First-principles calculations of the equation of state and single-crystal elastic constants of platinum have been carried out to 650 GPa using density-functional theory (DFT). The present equation of state deduced at 300 ...
Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads
(AMER CHEMICAL SOC, 2011)
By performing at) initio density functional theory (DFT) calculations and electronic transport simulations based on the OFT nonequilibrium Green`s functions method we investigate how the conformational changes of a ...
Determination of the absolute configuration of natural product molecules using vibrational circular dichroism
(2014-01-20)
The determination of absolute configuration (AC) has been a long-standing problem in natural product chemistry. Although there are several methods capable of determining the AC of chiral molecules, some specific requirements ...
Towards an understanding on the role of precursor in the synthesis of ZnS nanostructures
(2013)
Wurtzite-structured ZnS nanostructures have been synthesized by means of a microwave-solvothermal method at 140°C using three precursors (chloride, nitrate and acetate). Different techniques such as X-ray diffraction (XRD), ...
Towards an insight on photodamage in hair fibre by UV-light: An experimental and theoretical study
(2013-06-27)
Synopsis: Objectives: In this research, an experimental and theoretical study was conducted to design a photodegradation mechanism of the amino acid tryptophan (Trp) in hair fibres. Methods: For the experimental research, ...
Molecular recognition and binding mechanism of N-alkyl- benzyltetrahydroisoquinolines to the D1 dopamine receptor. A computational approach
(Elsevier Science, 2003-12)
In order to better understand, at sub-molecular level, the minimal structural requirements for the recognition process in the inhibitory activity, a series of N-alkyl-benzyltethrahydroisoquinolines (BTHIQs) were examined ...
Magneto-electronic properties and spin-resolved I-V curves of a Co/GeSe heterojunction diode: an ab initio study
(Springer, 2013-05)
We present ab initio calculations of magnetoelectronic and transport properties of the interface of hcp Cobalt (001) and the intrinsic narrow-gap semiconductor germanium selenide (GeSe). Using a norm-conserving pseudopotentials ...