Search results for "iTED"
showing 10 items of 2408 documents
CT coronary angiography at an ultra-low radiation dose (< 0.1 mSv): feasible and viable in times of constraint on healthcare costs
2013
Computed tomography coronary angiography (CTCA) has reached very high standards both in terms of diagnostic performance and radiation dose reduction. This commentary follows a report on CTCA using less than 0.1 mSv in selected patients. This is an extraordinary accomplishment, both for technology and for medicine. The difficult task is now to implement this tool in clinical practice so it can play the best possible role. CTCA can improve diagnostic pathways, can save money for healthcare systems and could even improve pharmacological therapy. All of this may happen, but it will require the combined effort of all the experienced operators in this field, including the referring clinicians. In…
Why is COVID-19 especially impacting the African American population?
2020
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the virus responsible for the ongoing coronavirus disease 2019 (COVID-19) pandemic, penetrates human cells through direct binding with ...
Ground and excited state geometries via Mukherjee’s multireference coupled-cluster method
2012
Abstract A comprehensive study of molecular equilibrium structures is conducted to benchmark the multireference coupled-cluster (CC) method suggested by Mukherjee and coworkers (Mk-MRCC). We determine equilibrium structures and adiabatic excitation energies by applying the Mk-MRCC method within the singles and doubles (SD) approximation to ground and excited states of various small and medium-sized molecules. The results are compared to those obtained using other multireference or single-reference CC methods. For most molecules with a multireference ground state, it is found that equilibrium structures and excitation energies computed at the Mk-MRCCSD, equation-of-motion CCSD, multireferenc…
A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
1999
Vertical ionization potentials can be obtained from existing computer programs for the high-level treatment of excited states by simply including a continuum orbital in the basis set. Exploiting this feature easily allows final state energies for ionized states to be calculated at several previously untested levels of theory that go beyond the equation-of-motion coupled-cluster singles and doubles model. Values obtained for N2, CO, and F2 with the most theoretically complete approximations studied here (those based on the CCSDT-3 and CC3 parametrizations of the neutral ground state) are in excellent agreement with experiment when a large basis set is used.
Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies
2012
The recently presented linear-response function for Mukherjee's multireference coupled-cluster method (Mk-MRCC) [T.-C. Jagau and J. Gauss, J. Chem. Phys. 137, 044115 (2012)] is employed to determine vertical excitation energies within the singles and doubles approximation (Mk-MRCCSD-LR) for ozone as well as for o-benzyne, m-benzyne, and p-benzyne, which display increasing multireference character in their ground states. In order to assess the impact of a multireference ground-state wavefunction on excitation energies, we compare all our results to those obtained at the single-reference coupled-cluster level of theory within the singles and doubles as well as within the singles, doubles, and…
Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model
2008
An implementation of transition moments between excited states for the approximate coupled-cluster singles and doubles model (CC2) using the resolution of the identity (RI) approximation is reported. The accuracy of the RI approximation is analyzed for a testset of 7 molecules and 76 transitions. The RI error is found to be very small for both transition moments and oscillator strengths. Furthermore, the performance of the CC2 model in comparison with coupled-cluster singles and doubles (CCSD) is studied for 40 transitions of the same testset, yielding deviations of about 12% for the transition moments and 24% for the oscillator strengths. In addition, for 13 transitions of the testset the …
Systematic approach toβand2νββdecays of massA=100–136nuclei
2015
In this work we perform a systematic study of pairs of single-$\ensuremath{\beta}$-decaying nuclei in the mass region $A=100--136$ to extract information on the effective value of the axial-vector coupling constant ${g}_{\mathrm{A}}$. As the many-body framework we use the quasiparticle random-phase approximation (QRPA) and its proton-neutron variant (pnQRPA) in single-particle valence bases with Woods-Saxon-calculated single-particle energies. It is found that, to a reasonable approximation, ${g}_{\mathrm{A}}$ is a linear function of the mass number $A$, with a slightly different parametrization below and above the mass $A=121$. Using the values of ${g}_{\mathrm{A}}$ extracted from the line…
Linear response theory in asymmetric nuclear matter for Skyrme functionals including spin-orbit and tensor terms II: Charge Exchange
2019
International audience; We present the formalism of linear response theory both at zero and finite temperature in the case of asymmetric nuclear matter excited by an isospin flip probe. The particle-hole interaction is derived from a general Skyrme functional that includes spin-orbit and tensor terms. Response functions are obtained by solving a closed algebraic system of equations. Spin strength functions are analyzed for typical values of density, momentum transfer, asymmetry, and temperature. We evaluate the role of statistical errors related to the uncertainties of the coupling constants of the Skyrme functional and thus determine the confidence interval of the resulting response functi…
Strong and Radiative Decays of Heavy Flavored Baryons
1999
We analyze strong one-pion and radiative one-photon decays of heavy flavored baryons within a relativistic three-quark model. Employing the same parameters as were used for the description of the semileptonic decays of heavy baryons, we calculate the couplings of one-pion and one-photon transitions of both ground and excited heavy baryon states. We predict the decay rates for all relevant decay modes and compare them with experimental data when available and with the results of other model calculations.
Frequency conversion of propagating surface plasmon polaritons by organic molecules
2008
We demonstrate frequency conversion of surface plasmon polaritons (SPP) by utilizing the coupling between organic dye molecules and SPP. Launching of SPPs into a plasmonic waveguide is done in two ways: by optically excited molecules and by quantum dots (QDs). QDs are demonstrated to overcome the major problem of bleaching occurring with molecules. The SPP propagates tens of micrometers and clear frequency conversion is observed in the SPP spectrum after passing an area of converter molecules. The use of molecules and QDs as elements of all-plasmonic devices has the potential for high integration and use of self-assembly in fabrication. Peer reviewed