Search results for "Coupled"
showing 10 items of 742 documents
Absence of structure in the $^{20,22}$Ne + $^{118}$Sn quasi-elastic barrier distribution
2005
Abstract Motivated by the extreme deformation parameters of the projectile, we have measured quasi-elastic scattering for 20 Ne + 118 Sn. In contrast to calculations based on known collective states, the experimental barrier distribution is structureless. A comparison with the system 22 Ne + 118 Sn shows that this smoothing is unlikely to be due to nucleon- or α -transfer channels, and is more likely to be due to coupling to many other weak channels.
Communication: spin-orbit splittings in degenerate open-shell states via Mukherjee's multireference coupled-cluster theory: a measure for the couplin…
2012
We propose a generally applicable scheme for the computation of spin-orbit (SO) splittings in degenerate open-shell systems using multireference coupled-cluster (MRCC) theory. As a specific method, Mukherjee's version of MRCC (Mk-MRCC) in conjunction with an effective mean-field SO operator is adapted for this purpose. An expression for the SO splittings is derived and implemented using Mk-MRCC analytic derivative techniques. The computed SO splittings are found to be in satisfactory agreement with experimental data. Due to the symmetry properties of the SO operator, SO splittings can be considered a quality measure for the coupling between reference determinants in Jeziorski-Monkhorst base…
High-order modes in cavity-resonator-integrated guided-mode resonance filters (CRIGFs)
2015
International audience; Cavity-resonator-integrated guided-mode resonance filters (CRIGFs) are optical filters based on weak coupling by a grating between a free-space propagating optical mode and a guided mode, like guided-mode resonance filters (GMRFs). As compared to GMRFs they offer narrowband reflection with small aperture and high angular acceptance. We report experimental characterization and theoretical modeling of unexpected high-order reflected modes in such devices. Using coupled-mode modeling and moiré analysis we provide physical insight on key mechanisms ruling CRIGF properties. This model could serve as a simple and efficient framework to design new reflectors with tailored s…
Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions
2009
The recently proposed extension of the explicitly correlated coupled-cluster ansatz using cusp conditions [A. Kohn, J. Chem. Phys. 130, 104104 (2009)] is tested for suitability in the calculation of response properties. For this purpose, static and dynamic electrical properties up to ESHG hyperpolarizabilities as well as optical rotations have been computed within the CCSD(F12) model. It is shown that effectively converged correlation contributions can reliably be obtained using augmented quadruple zeta basis sets already. The ansatz is optionally equipped with an extension capable of reducing the one-electron basis set error. A further simplification of the method specific Lagrangian aimed…
Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: ic-MRCCSD(F12∗)
2013
Abstract An explicitly correlated ansatz employing Slater-type geminals and cusp conditions is developed for the internally contracted multireference coupled-cluster singles and doubles method. Only the most important geminal terms are retained in the spirit of earlier work for single-reference theory. Throughout all our test calculations, the new ic-MRCCSD(F12∗) method improves the basis set convergence of many properties, e.g., spectroscopic constants or singlet–triplet splittings, with only little extra computational cost. If a perturbative correction for connected triples is included (the ic-MRCCSD(F12∗)+(T) method), very accurate results can be obtained even with minimal active spaces.
Ab initio determination of the ionization potentials of DNA and RNA nucleobases
2006
Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute vertical and adiabatic ionization potentials of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. Several states of their cations have been also calculated. The present results represent a systematic compendium of these magnitudes, establishing theoretical reference values at a level not reported before, calibrating computational strategies, and guiding the assignment of the features in the experimental photoelectron spectra. Daniel.Roca@uv.es Mercedes.Rubio@uv.es Manuela.Merchan@uv.es Luis.Serrano@uv.es
Retinoid X receptor and retinoic acid response in the marine sponge Suberites domuncula
2003
SUMMARY To date no nuclear receptors have been identified or cloned from the phylogenetically oldest metazoan phylum, the Porifera (sponges). We show that retinoic acid causes tissue regression in intact individuals of the demosponge Suberites domuncula and in primmorphs, special three-dimensional cell aggregates. Primmorphs were cultivated on a galectin/poly-L-lysine matrix in order to induce canal formation. In the presence of 1 or 50 μmol l–1 retinoic acid these canals undergo regression, a process that is reversible. We also cloned the cDNA from S. domunculaencoding the retinoid X receptor (RXR), which displays the two motifs of nuclear hormone receptors, the ligand-binding and the DNA-…
Molecular cloning of rat G-protein-coupled receptor kinase 6 (GRK6) from brain tissue, and its mRNA expression in different brain regions and periphe…
1997
The rat G-protein-coupled receptor kinase 6 (GRK6) cDNA was cloned from rat brain tissue by a combination of reverse-transcription polymerase chain reactions (RT-PCR), based on homology to the cloned human GRK6, and rapid amplification of cDNA ends (RACE-PCR). We obtained a clone of 2817 bp with an open reading frame of 1731 bp encoding for a protein of 576 amino acids that is 96.7% identical and 97.9% similar to its human counterpart. mRNA was detectable in all brain areas examined. In addition, GRK6 was expressed in skeletal muscle, small intestine, aorta, liver, heart, lung, thymus, stomach, uterus and kidney.
Heavy-quark spin symmetry for charmed and strange baryon resonances
2013
We study charmed and strange odd-parity baryon resonances that are generated dynamically by a unitary baryon-meson coupled-channels model which incorporates heavy-quark spin symmetry. This is accomplished by extending the SU(3) Weinberg-Tomozawa chiral Lagrangian to SU(8) spin-flavor symmetry plus a suitable symmetry breaking. The model generates resonances with negative parity from the s-wave interaction of pseudoscalar and vector mesons with 1/2(+) and 3/2(+) baryons in all the isospin, spin, and strange sectors with one, two, and three charm units. Some of our results can be identified with experimental data from several facilities, such as the CLEO, Belle, or BaBar Collaborations, as we…
Properties of D and D-* mesons in the nuclear medium
2009
We study the properties of D and D-* mesons in nuclear matter within a simultaneous self-consistent coupled-channel unitary approach that implements heavy-quark symmetry. The in-medium solution accounts for Pauli blocking effects and for the D and D-* self-energies in a self-consistent manner. We pay special attention to renormalization of the intermediate propagators in the medium beyond the usual cutoff scheme. We analyze the behavior in the nuclear medium of the rich spectrum of dynamically generated baryonic resonances in the C=1 and S=0 sector and their influence on the self-energy and, hence, the spectral function of D and D-* mesons. The D meson quasiparticle peak mixes with Sigma(c)…