Search results for "CALCULATIONS"
showing 10 items of 468 documents
Oxidation of diclofenac in the presence of iron(II) octacarboxyphthalocyanine
2021
Abstract This paper presents the results of the research on the influence of catalytic activity of iron(II) octacarboxyphthalocyanines (FePcOC) on the transformation of diclofenac (DCF) which is the most popular anti-inflammatory analgesic. Diclofenac poses a serious threat to the natural environment. The paper demonstrates that diclofenac, in the presence a monomeric form of iron octacarboxyphthalocyanine and hydroxyl radicals (HO•) (from H2O2), undergoes a transformation into diclofenac-2,5-iminoquinone (DCF-2,5-IQ), causing distinct changes in the UV–Vis absorption spectrum. In the presence of iron octacarboxyphthalocyanine and H2O2, the previously colourless diclofenac solution becomes …
A combined experimental and theoretical study of the thermal [3+2] cycloaddition of carbonyl ylides with activated alkenes
2018
International audience; 4-Benzoyl-3,5-diaryltetrahydrofuran-2,2-dicarbonitriles were first synthesized from 2,2-dicyano-3-aryloxiranes and chalcones at toluene reflux; the 4,5-cis products proved to be predominantly formed and were isolated. Whereas shortened reaction times were observed by using microwave irradiation or catalytic cuprous chloride, no significant stereoselectivity change was in general noticed. Reacting 2,2-dicyano-3-aryloxiranes with 2-cyclopentenone next afforded 3-aryl-4-oxohexahydro-1H-cyclopenta[c]furan-1,1-dicarbonitriles, and the endo stereoisomers were isolated. That no stereoselectivity change was noticed in the presence of cuprous chloride rather suggests an impac…
High-pressure structural and vibrational properties of monazite-type BiPO4, LaPO4, CePO4, and PrPO4
2018
[EN] Monazite-type BiPO4, LaPO4, CePO4, and PrPO4 have been studied under high pressure by ab initio simulations and Raman spectroscopy measurements in the pressure range of stability of the monazite structure. A good agreement between experimental and theoretical Raman-active mode frequencies and pressure coefficients has been found which has allowed us to discuss the nature of the Raman-active modes. Besides, calculations have provided us with information on how the crystal structure is modified by pressure. This information has allowed us to determine the equation of state and the isothermal compressibility tensor of the four studied compounds. In addition, the information obtained on th…
High-pressure structural and elastic properties of Tl2O3
2014
The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl2O3 has been determined and compared to related compounds. It has been found experimentally that Tl2O3 remains in its initial cubic bixbyite-type structure up to 22.0 GPa. At this pressure, the onset of amorphization is observed, being the sample fully amorphous at 25.2 GPa. The sample retains the amorphous state after pressure release. To understand the pressure-induced amorphization process, we h…
Towards an accurate molecular orbital theory for excited states : Ethene, butadiene, and hexatriene
1993
A newly proposed quantum chemical approach for ab initio calculations of electronic spectra of molecular systems is applied to the molecules ethene, trans‐1,3‐butadiene, and trans‐trans‐1,3,5‐hexatriene. The method has the aim of being accurate to better than 0.5 eV for excitation energies and is expected to provide structural and physical data for the excited states with good reliability. The approach is based on the complete active space (CAS) SCF method, which gives a proper description of the major features in the electronic structure of the excited state, independent of its complexity, accounts for all near degeneracy effects, and includes full orbital relaxation. Remaining dynamic ele…
Extension of the MIRS computer package for the modeling of molecular spectra : from effective to full ab initio ro-vibrational hamiltonians in irredu…
2012
The MIRS software for the modeling of ro-vibrational spectra of polyatomic molecules was considerably extended and improved. The original version (Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed for separate or simultaneous treatments of complex band systems of polyatomic molecules. It was set up in the frame of effective polyad models by using algorithms based on advanced group theory algebra to take full account of symmetry properties. It has been successfully used for predictions and data fitting (positions and intensities) of numerous spectra of symmetric and spherical top molecules within the vibration extrapolation scheme. The new version offers more advanced possib…
Simultaneous measurement of the muon neutrino charged-current cross section on oxygen and carbon without pions in the final state at T2K
2020
Authors: K. Abe,56 N. Akhlaq,45 R. Akutsu,57 A. Ali,32 C. Alt,11 C. Andreopoulos,54,34 L. Anthony,21 M. Antonova,19 S. Aoki,31 A. Ariga,2 T. Arihara,59 Y. Asada,69 Y. Ashida,32 E. T. Atkin,21 Y. Awataguchi,59 S. Ban,32 M. Barbi,46 G. J. Barker,66 G. Barr,42 D. Barrow,42 M. Batkiewicz-Kwasniak,15 A. Beloshapkin,26 F. Bench,34 V. Berardi,22 L. Berns,58 S. Bhadra,70 S. Bienstock,53 S. Bolognesi,6 T. Bonus,68 B. Bourguille,18 S. B. Boyd,66 A. Bravar,13 D. Bravo Berguño,1 C. Bronner,56 S. Bron,13 A. Bubak,51 M. Buizza Avanzini ,10 T. Campbell,7 S. Cao,16 S. L. Cartwright,50 M. G. Catanesi,22 A. Cervera,19 D. Cherdack,17 N. Chikuma,55 G. Christodoulou,12 M. Cicerchia,24,† J. Coleman,34 G. Collazu…
Colloquium: The Shape of Hadrons
2012
This Colloquium addresses the issue of the shape of hadrons and, in particular, that of the proton. The concept of shape in the microcosm is critically examined. Special attention is devoted to properly define the meaning of shape for bound-state systems of near massless quarks. The ideas that lead to the expectation of nonsphericity in the shape of hadrons, the calculations that predict it, and the experimental information obtained from recent high-precision measurements are examined. Particular emphasis is given to the study of the electromagnetic transition between the nucleon and its first excited state, the Δ(1232) resonance. The experimental evidence is critically examined and compare…
Phonon Driven Floquet Matter.
2018
The effect of electron–phonon coupling in materials can be interpreted as a dressing of the electronic structure by the lattice vibration, leading to vibrational replicas and hybridization of electronic states. In solids, a resonantly excited coherent phonon leads to a periodic oscillation of the atomic lattice in a crystal structure bringing the material into a nonequilibrium electronic configuration. Periodically oscillating quantum systems can be understood in terms of Floquet theory, which has a long tradition in the study of semiclassical light-matter interaction. Here, we show that the concepts of Floquet analysis can be applied to coherent lattice vibrations. This coupling leads to p…
Monitoring Electron-Photon Dressing in WSe 2
2016
Optical pumping of solids creates a non-equilibrium electronic structure where electrons and photons combine to form quasiparticles of dressed electronic states. The resulting shift of electronic levels is known as the optical Stark effect, visible as a red shift in the optical spectrum. Here we show that in a pump-probe setup we can uniquely define a non-equilibrium quasiparticle bandstructure that can be directly measurable with photoelectron spectroscopy. The dynamical photon-dressing (and undressing) of the many-body electronic states can be monitored by pump-probe time and angular resolved photoelectron spectroscopy (tr-ARPES) as the photon-dressed bandstructure evolves in time dependi…