Search results for "Configuration"
showing 10 items of 601 documents
Lower Rydberg series of methane: a combined coupled cluster linear response and molecular quantum defect orbital calculation.
2006
Vertical excitation energies as well as related absolute photoabsorption oscillator strength data are very scarce in the literature for methane. In this study, we have characterized the three existing series of low-lying Rydberg states of CH4 by computing coupled cluster linear response (CCLR) vertical excitation energies together with oscillator strengths in the molecular-adapted quantum defect orbital formalism from a distorted Cs geometry selected on the basis of outer valence green function calculations. The present work provides a wide range of data of excitation energies and absolute oscillator strengths which correspond to the Rydberg series converging to the three lower ionization p…
Sputtered cuprous oxide thin films and nitrogen doping by ion implantation
2016
Abstract The structural, optical and electrical properties of sputtered cuprous oxide thin films have been optimized through post-deposition thermal treatments. Moreover we have studied the effects of nitrogen doping introduced by ion implantation followed by the optimized oxidant thermal annealing. Three concentrations have been used, 0.6 N%, 1.2 N%, and 2.5 N%. Along with the preservation of the Cu 2 O phase, a slight optical band gap narrowing and a significant conductivity enhancement has been observed with respect to the undoped samples. These results can be justified by the absence of further oxygen vacancies promoted by dopant introduction and by the substitution of O atoms by N ones…
Multiobjective shape design in a ventilation system with a preference-driven surrogate-assisted evolutionary algorithm
2019
We formulate and solve a real-world shape design optimization problem of an air intake ventilation system in a tractor cabin by using a preference-based surrogate-assisted evolutionary multiobjective optimization algorithm. We are motivated by practical applicability and focus on two main challenges faced by practitioners in industry: 1) meaningful formulation of the optimization problem reflecting the needs of a decision maker and 2) finding a desirable solution based on a decision maker’s preferences when solving a problem with computationally expensive function evaluations. For the first challenge, we describe the procedure of modelling a component in the air intake ventilation system wi…
Change of COPD maintenance medication over two years in a large real life cohort: The DACCORD study
2016
Introduction Database studies suggest a steady intensification of COPD maintenance medication, with the majority of patients eventually receiving a LABA/LAMA/ICS combination. However, such studies include generally only data on medication use. Here, we analysed data from the ongoing, non-interventional, observational DACCORD study to determine whether there was a correlation between baseline GOLD 2011 category and change in medication use over 2 years. Methods This abstract presents data on medication use at baseline and at 1 and 2 years, by baseline GOLD 2011 category (A,B,C and D with symptoms evaluated using the COPD Assessment Test). Results 3315 patients with COPD have completed the 2 …
Brominated Azaphilones from the Sponge-Associated Fungus Penicillium canescens Strain 4.14.6a
2019
The fungus Penicillium canescens was isolated from the inner tissue of the Mediterranian sponge Agelas oroides. Fermentation of the fungus on solid rice medium yielded one new chlorinated diphenyl ether (1) and 13 known compounds (2-14). Addition of 5% NaBr to the rice medium increased the amounts of 4-6, while lowering the amounts of 8, 12, and 14. Furthermore, it induced the accumulation of 17 and two new brominated azaphilones, bromophilones A and B (15 and 16). Compounds 15 and 16 are the first example of azaphilones with the connection of a benzene moiety and the pyranoquinone core through a methylene group. The structures of the new compounds were elucidated based on the 1D and 2D NMR…
Stereoselective synthesis of 1-aminoalkanephosphonic acids with two chiral centers and their activity towards leucine aminopeptidase
2003
The stereoselective synthesis of 1-amino-2-alkylalkanephosphonic acids, namely, compounds bearing two chiral centers, was achieved by the condensation of hypophosphorous acid salts of (R)(+) or (S)(-)-N-alpha-methylbenzylamine with the appropriate aldehydes in isopropanol. Simultaneous deprotection and oxidation by the action of bromine water provided equimolar mixtures of the RS:RR and SR:SS diastereomers of desired acids. They appeared to act as moderate inhibitors of kidney leucine aminopeptidase with potency dependent on the absolute configuration of both centers of chirality.
Acid Rearrangment of Epoxy-germacranolides and Absolute Configuration of 1β,10α-Epoxy-salonitenolide
2010
The acid-catalyzed cyclization of mono epoxides of cnicin acetonide (3) was investigated. Several 6,12-eudesmanolides were obtained, and their stereochemistry established by extensive spectroscopic analyses. Chemical correlations also led to the assignment of the absolute configuration of 1β,10α-epoxy-salonitenolide (13), a previously isolated natural product. The cytotoxic activities of some compounds were determined against A549 and MCF-7 tumor cell lines. The esterified germacranolides 2–6 were selectively cytotoxic against the MCF-7 breast cancer cell line.
Neoclerodane Diterpenoids from Scutellaria pontica
1997
Seven novel neoclerodane diterpenoids, scupontins A-G, have been isolated from the Me2CO extract of the aerial parts of Scutellaria pontica (1-7), together with the known neoclerodanes scutalbin A and scutalpin M. Structures 1-7 were established by exhaustive NMR spectroscopic studies and chemical transformations. Scupontins A-D(1-4, respectively) and scupontins E (5)andF(6) possess unusual [(3¢S,3¢¢S)-3¢-[(3¢¢-acetoxybutyryl)oxy]butyryloxy and [(3¢S,3¢¢S,3¢¢¢S)- 3¢-[[3¢¢-[(3¢¢¢-hydroxybutyryl)oxy]butyryl]oxy]butyryl]oxy substituents, respectively, attached to the C-19 position of the neoclerodane framework. In the case of the 6R,7â-dibenzoate derivative 7 (scupontin G) its absolute config…
High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].
2006
The structure of N,N-dimethylethylenediammonium pentachloroantimonate(III), [(CH3)2NH(CH2)2NH3][SbCl5], NNDP, was investigated at 100 and 15 K at ambient pressure, as well as at pressures up to 4.00 GPa at room temperature in the diamond-anvil cell. The stable structure at low temperatures and low pressures consists of isolated [SbCl5]2- anions and [(CH3)2NH(CH2)2NH3]2+ cations. The inorganic anions have a distorted square pyramidal geometry. They are arranged in linear chains parallel to the c axis. In contrast to the low-temperature studies, where no phase transition was detected, pressure induces a P2(1)/c --P2(1)/n phase transition between 0.55 and 1.00 GPa, accompanied by a doubling of…
Nonadiabatic orientation, toroidal current, and induced magnetic field in BeO molecules.
2008
It is predicted that oriented BeO molecules would give rise to unprecedentedly strong, unidirectional electric ring current and an associated magnetic field upon excitation by a right or left circularly polarized laser pulse into the first excited degenerate singlet state. The strong toroidal electric ring current of this state is dominated by the ring current of the 1π± orbital about the molecular axis. Our predictions are based on the analysis of the orbital composition of the states involved and are substantiated by high level electronic structure calculations and wavepacket simulations of the laser-driven orientation and excitation dynamics. Luis.Serrano@uv.es