Impact of metal exchange on the electronic structure and optical properties of isostructural octa-coordinated Mo/Cd and W/Cd polynuclear cyanide polymers.

The electronic structure and related electronic properties of two novel isostructural octacyanometallates Cd(HO)[Mo(CN)]·2HO and Cd(HO)[W(CN)]·2HO are described from a combined experimental and computational approach. The impact that the octacoordinated heavy metals W and Mo have on the electronic structure and optical response of isostructural materials whose electronic properties strongly depend on the crystal structure is discussed. It is found that the effect of the polarization power of the metal centers, combined with the ligand field of cyanos, produces considerable changes in the electronic structure and, consequently, in the band gap energy.

A first principles study of the electronic structure and optical response of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn, Co, Ni, Zn and Cd).

The electronic structure and derived optical properties of five synthesized metal-dicyanoaurate(I), (K)M[Au(CN)], (M = Mn, Co, Ni, Zn and Cd), coordination polymers are described from a combined experimental analysis and theoretical study based on density functional theory. In this sense, the topological features that influence the electronic structure, which in turn give rise to electronic transitions associated with the band gap energy, are studied from first principles calculations (with hybrid HSE06 and GGA-PBE density functionals) and electronic spectroscopy. The impact of gold (through spin-orbit coupling) and aurophilic interactions on the electronic transitions that gives rise to optical properties is described.

Diagnostic Methods and Management Strategies of Herpes Simplex and Herpes Zoster Infections.

Herpesviruses are medium-sized double-stranded DNA viruses. Of more than 80 herpesviruses identified, only 9 human herpesviruses have been found to cause infection in humans. These include herpes simplex viruses 1 and 2 (HSV-1 and HSV-2), varicella-zoster virus (VZV), human cyto-megalovirus (HCMV), Epstein-Barr virus (EBV), and human herpesvirus (HHV-6A, HHV-6B, HHV-7, HHV-8).

An Insight into nd10 Metal Cyanide-based Coordination Polymers Through ab-initio Calculations: Electronic Properties and Optical Response.

Semiconductors are essential for modern life since they are the basis of many current technologies that are related to better living standards. Some of them, characterized by the periodic assembling of metal cyanides with filled d-shell (nd ) constitute an interesting series of cyanide-based coordination polymers with physical properties such like anomalous anisotropic thermal expansion and quantum confinement effects related to the polymer's width that can be exploited for technological applications. Herein, the electronic structure of nd metal cyanide-based systems were studied both experimentally and through Density Functional Theory.

Nature of the observed ν(NO) band shift and splitting during the 3D to 2D structural change in transition metal nitroprussides.

The electronic structure and related optical properties of the nitroprusside ion, [Fe(CN)NO], are dominated by the nitrosyl (NO) group. The light-induced 2b(xy) → 7e(π*NO) (Fe → NO) and related appearance of meta-stable isomers for the NO group supports many of the functional properties of metal nitroprussides. In recent studies on the preparation of 2D transition metal nitroprussides from their 3D analogs, we have observed that such a structural change is concomitant with a decrease for the ν(NO) frequency and certain band splitting (unfolding).

Impact of a genomic classifier on indeterminate thyroid nodules: an institutional experience.

Introduction: Indeterminate thyroid cytology (ITC) occurs in 20% to 25% of cases, and the associated risk of malignancy ranges from 5% to 30%. The genomic classifier ThyroSeq (CBLPath/UPMC, Rye Brook, NY), a targeted next-generation sequencing technology, could classify ITC nodules as malignant and nonmalignant. We sought to characterize our institutional experience with ThyroSeq testing.

Total hip arthroplasty with bulk femoral head autograft for acetabular reconstruction in developmental dysplasia of the hip.

Developmental hip dysplasia (DDH) presents considerable technical challenges to the primary arthroplasty surgeon. Autogenous bulk grafting using the femoral head has been utilised to achieve anatomic cup placement and superolateral bone coverage in these patients, but reported outcomes on this technique have been mixed with the lack of graft integration and subsequent collapse, an early cause of failures. We describe a novel technique combining the use of bulk autograft with an iliac osteotomy, which provides primary stability and direct cancellous-cancellous bone contact, optimising the environment for early osseointegration.

The antigenotoxic effects of grapefruit juice on the damage induced by benzo(a)pyrene and evaluation of its interaction with hepatic and intestinal Cytochrome P450 (Cyp) 1a1.

We determined the capacity of grapefruit juice (GJ) to inhibit the rate of micronucleated polychromatic erythrocytes (MNPE) in mice treated with benzo(a)pyrene (BaP), an environmental contaminant that is biotransformed by Cyp1a1 and is a strong genotoxic agent. For this study, we administered 4.1, 20.