335 research outputs found
Molecular electric dipole moments: from light to heavy molecules using a relativistic VQE algorithm
The quantum-classical hybrid Variational Quantum Eigensolver (VQE) algorithm
is recognized to be the most suitable approach to obtain ground state energies
of quantum many-body systems in the noisy intermediate scale quantum era. In
this work, we extend the VQE algorithm to the relativistic regime and carry out
quantum simulations to obtain ground state energies as well as molecular
permanent electric dipole moments of single-valence diatomic molecules,
beginning with the light BeH molecule and all the way to the heavy radioactive
RaH molecule. We study the correlation trends in these systems as well as
assess the precision in our results within our active space of 12 qubits
The Glass Transition Temperature of Water: A Simulation Study
We report a computer simulation study of the glass transition for water. To
mimic the difference between standard and hyperquenched glass, we generate
glassy configurations with different cooling rates and calculate the
dependence of the specific heat on heating. The absence of crystallization
phenomena allows us, for properly annealed samples, to detect in the specific
heat the simultaneous presence of a weak pre-peak (``shadow transition''), and
an intense glass transition peak at higher temperature.
We discuss the implications for the currently debated value of the glass
transition temperature of water. We also compare our simulation results with
the Tool-Narayanaswamy-Moynihan phenomenological model.Comment: submitted to Phys. Re
Single and vertically coupled type II quantum dots in a perpendicular magnetic field: exciton groundstate properties
The properties of an exciton in a type II quantum dot are studied under the
influence of a perpendicular applied magnetic field. The dot is modelled by a
quantum disk with radius , thickness and the electron is confined in the
disk, whereas the hole is located in the barrier. The exciton energy and
wavefunctions are calculated using a Hartree-Fock mesh method. We distinguish
two different regimes, namely (the hole is located at the radial
boundary of the disk) and (the hole is located above and below the
disk), for which angular momentum transitions are predicted with
increasing magnetic field. We also considered a system of two vertically
coupled dots where now an extra parameter is introduced, namely the interdot
distance . For each and for a sufficient large magnetic field,
the ground state becomes spontaneous symmetry broken in which the electron and
the hole move towards one of the dots. This transition is induced by the
Coulomb interaction and leads to a magnetic field induced dipole moment. No
such symmetry broken ground states are found for a single dot (and for three
vertically coupled symmetric quantum disks). For a system of two vertically
coupled truncated cones, which is asymmetric from the start, we still find
angular momentum transitions. For a symmetric system of three vertically
coupled quantum disks, the system resembles for small the pillar-like
regime of a single dot, where the hole tends to stay at the radial boundary,
which induces angular momentum transitions with increasing magnetic field. For
larger the hole can sit between the disks and the state
remains the groundstate for the whole -region.Comment: 11 pages, 16 figure
Measurement and comparison of individual external doses of high-school students living in Japan, France, Poland and Belarus -- the "D-shuttle" project --
Twelve high schools in Japan (of which six are in Fukushima Prefecture), four
in France, eight in Poland and two in Belarus cooperated in the measurement and
comparison of individual external doses in 2014. In total 216 high-school
students and teachers participated in the study. Each participant wore an
electronic personal dosimeter "D-shuttle" for two weeks, and kept a journal of
his/her whereabouts and activities. The distributions of annual external doses
estimated for each region overlap with each other, demonstrating that the
personal external individual doses in locations where residence is currently
allowed in Fukushima Prefecture and in Belarus are well within the range of
estimated annual doses due to the background radiation level of other
regions/countries
Intratumoral Injection of Propionibacterium acnes Suppresses Malignant Melanoma by Enhancing Th1 Immune Responses
Malignant melanoma (MM) is an aggressive cutaneous malignancy associated with poor prognosis; many putatively therapeutic agents have been administered, but with mostly unsuccessful results. Propionibacterium acnes (P. acnes) is an aerotolerant anaerobic gram-positive bacteria that causes acne and inflammation. After being engulfed and processed by phagocytes, P. acnes induces a strong Th1-type cytokine immune response by producing cytokines such as IL-12, IFN-γ and TNF-α. The characteristic Th2-mediated allergic response can be counteracted by Th1 cytokines induced by P. acnes injection. This inflammatory response induced by P. acnes has been suggested to have antitumor activity, but its effect on MM has not been fully evaluated
Antisymmetric Magnetic Interactions in Oxo-Bridged Copper(II) Bimetallic Systems
The antisymmetric magnetic interaction is studied using correlated wave-function-based calculations in oxo-bridged copper bimetallic complexes. All of the anisotropic multispin Hamiltonian parameters are extracted using spin-orbit state interaction and effective Hamiltonian theory. It is shown that the methodology is accurate enough to calculate the antisymmetric terms, while the small symmetric anisotropic interactions require more sophisticated calculations. The origin of the antisymmetric anisotropy is analyzed, and the effect of geometrical deformations is addressed.
A dexamethasone prodrug reduces the renal macrophage response and provides enhanced resolution of established murine lupus nephritis
We evaluated the ability of a macromolecular prodrug of dexamethasone (P-Dex) to treat lupus nephritis in (NZB × NZW)F1 mice. We also explored the mechanism underlying the anti-inflammatory effects of this prodrug. P-Dex eliminated albuminuria in most (NZB × NZW)F1 mice. Furthermore, P-Dex reduced the incidence of severe nephritis and extended lifespan in these mice. P-Dex treatment also prevented the development of lupus-associated hypertension and vasculitis. Although P-Dex did not reduce serum levels of anti-dsDNA antibodies or glomerular immune complexes, P-Dex reduced macrophage recruitment to the kidney and attenuated tubulointerstitial injury. In contrast to what was observed with free dexamethasone, P-Dex did not induce any deterioration of bone quality. However, P-Dex did lead to reduced peripheral white blood cell counts and adrenal gland atrophy. These results suggest that P-Dex is more effective and less toxic than free dexamethasone for the treatment of lupus nephritis in (NZB × NZW)F1 mice. Furthermore, the data suggest that P-Dex may treat nephritis by attenuating the renal inflammatory response to immune complexes, leading to decreased immune cell infiltration and diminished renal inflammation and injury
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