A Combined Experimental and Computational Study of Chrysanthemin as a Pigment for Dye-Sensitized Solar Cells

The theoretical study of chrysanthemin (cyanidin 3-glucoside) as a pigment for TiO₂-based dye-sensitized solar cells (DSSCs) was performed with the GAUSSSIAN 09 simulation. The electronic spectra of neutral and anionic chrysanthemin molecules were calculated by density functional theory with B3LYP functional and DGDZVP basis set. A better energy level alignment was found for partially deprotonated molecules of chrysanthemin, with the excited photoelectron having enough energy in order to be transferred to the conduction band of TiO₂ semiconductor in DSSCs. In addition, we used the raw aqueous extracts of roselle (Hibiscus sabdariffa) calyces as the source of chrysanthemin and the extracts with various pH values were tested in DSSCs. The extracts and photosensitized semiconductor layers were characterized by UV-Vis spectroscopy, and DSSCs based on raw extracts were characterized by current density-voltage measurements.     

Simultaneous acquisition of magnetic resonance spectroscopy (MRS) data and positron emission tomography (PET) images with a prototype MR-compatible, small animal PET imager

Multi-modality imaging (such as PET-CT) is rapidly becoming a valuable tool in the diagnosis of disease and in the development of new drugs. Functional images produced with PET, fused with anatomical images created by MRI, allow the correlation of form with function. Perhaps more exciting than the combination of anatomical MRI with PET, is the melding of PET with MR spectroscopy (MRS). Thus, two aspects of physiology could be combined in novel ways to produce new insights into the physiology of normal and pathological processes. Our team is developing a system to acquire MRI images and MRS spectra, and PET images contemporaneously. The prototype MR-compatible PET system consists of two opposed detector heads (appropriate in size for small animal imaging), operating in coincidence mode with an active field-of-view of approximately 14 cm in diameter. Each detector consists of an array of LSO detector elements coupled through a 2-m long fiber optic light guide to a single position-sensitive photomultiplier tube. The use of light guides allows these magnetic field-sensitive elements of the PET imager to be positioned outside the strong magnetic field of our 3T MRI scanner. The PET scanner imager was integrated with a 12-cm diameter, 12-leg custom, birdcage coil. Simultaneous MRS spectra and PET images were successfully acquired from a multi-modality phantom consisting of a sphere filled with 17 brain relevant substances and a positron-emitting radionuclide. There were no significant changes in MRI or PET scanner performance when both were present in the MRI magnet bore. This successful initial test demonstrates the potential for using such a multi-modality to obtain complementary MRS and PET data.     

Discovery of an NAD+ analogue with enhanced specificity for PARP1

Among various protein posttranslational modifiers, poly-ADP-ribose polymerase 1 (PARP1) is a key player for regulating numerous cellular processes and events through enzymatic attachments of target proteins with ADP-ribose units donated by nicotinamide adenine dinucleotide (NAD⁺). Human PARP1 is involved in the pathogenesis and progression of many diseases. PARP1 inhibitors have received approvals for cancer treatment. Despite these successes, our understanding about PARP1 remains limited, partially due to the presence of various ADP-ribosylation reactions catalyzed by other PARPs and their overlapped cellular functions. Here we report a synthetic NAD⁺ featuring an adenosyl 3′-azido substitution. Acting as an ADP-ribose donor with high activity and specificity for human PARP1, this compound enables labelling and profiling of possible protein substrates of endogenous PARP1. It provides a unique and valuable tool for studying PARP1 in biology and pathology and may shed light on the development of PARP isoform-specific modulators.

An analogue of nicotinamide adenine dinucleotide (NAD⁺) featuring an azido group at 3′-OH of adenosine moiety is found to possess high specificity for human PARP1-catalyzed protein poly-ADP-ribosylation.     

A Novel siloxane-containing dicarboxylic acid, 1,3-bis(p-carboxyphenylene-ester-methylene)tetramethyldisiloxane,and its derivatives: ester macrocycle and supramolecular structure with a copper complex

The new dicarboxylic acid, 1,3-bis(p-carboxyphenylene-ester-methylene)tetramethyldisiloxane (H₂L, 1) was obtained by treating 1,3-bis(chloromethyl)-1,1,3,3-tetramethyldisiloxane with a mixture of terephthalic acid and terephthalic acid sodium salt in a 1:1 ratio. In this approach, besides the desired compound 1 (33 wt % yield), the condensation cyclic dimer 2 (7 wt % yield) and an oligomer 3 (10 wt % yield) resulted. The reaction between dicarboxylic acid H₂L, where L is the carboxylate ligand, along with imidazole as co-ligand, and copper hydroxide resulted in the formation of a coordination compound [Cu(HIm)₄(H₂O)₂]L·4.5H₂O (4). Single-crystal X-ray crystallography has revealed that the crystal structure of 4 is a self-assembled H-bonded three-dimensional supramolecular structure. FTIR and NMR spectral techniques were also used to characterize the formed structures. Optical and thermal properties of all compounds were studied. The stability of the supramolecular structure in solution (methanol) and with temperature was studied using ATR-FTIR. The ability of the macrocycle 2 to bind potassium cations in solution was investigated by UV–vis spectrophotometry.     

The Dirac Operator on Generalized Taub-NUT Spaces

We find sufficient conditions for the absence of harmonic L ² spinors on spin manifolds constructed as cone bundles over a compact Kähler base. These conditions are fulfilled for certain perturbations of the Euclidean metric, and also for the generalized Taub-NUT metrics of Iwai-Katayama, thus proving a conjecture of Vi?inescu and the second author.     

Irredundant optimization of a pseudo-Boolean function

In Ref. 1, methods for solving bivalent, linear or nonlinear programs were given, and various applications to operations research, graph theory, and related areas were described. The basic algorithm of Ref. 1 gives the maximum (minimum) of any real-valued functionf(x ₁,...,x _n) with (0, 1) variables. It provides a parametric representation of all theN points wheref reaches its optimum. In all concrete applications, it turned out that the numberm of parameters actually appearing in the representation was the smallest integer such thatN2 ^m .In this paper, we show that the latter property need not hold in all cases, but we can choose the parameters so as to obtain each optimizing point once, and only once.     

Chaotic dynamics of driven flux drops: a superconducting "dripping faucet"

When a current is applied to a type-I superconducting strip containing a narrow channel across its width, magnetic flux spots nucleate at the edge and are then driven along the channel by the current. These flux "drops" are reminiscent of water drops dripping from a faucet, a model system for studying low-dimensional chaos. We use a novel high-bandwidth Hall probe to detect in real time the motion of individual flux spots moving along the channel. Analyzing the time series consisting of the intervals between successive flux drops, we find distinct regions of chaotic behavior characterized by positive Lyapunov exponents, indicating that there is a close analogy between the dynamics of the superconducting and water drop systems.     

Probing the Pore Size of Porous Ceramics with Controlled Amount of Magnetic Impurities via Diffusion Effects on the CPMG Technique

In our work, we will explore the possibility of implementing the well-known Carr–Purcell–Meiboom–Gill pulse sequence to determine the pore size of porous ceramics with magnetic impurities. The proposed approach exploits the diffusion dependence of the spin-echo signal in the presence of internal gradients occurring as a result of susceptibility contrast between the porous matrix and the confined liquid. For calibrating the technique, a comparison of the pore size data with those extracted from the so-called DDIF technique (DDIF, decay due to diffusion in the internal fields) is performed. This approach can be applied for nondestructive in situ characterization of soils, concrete, biological tissues or other structures with micrometer pore size.     

Influence of spin–orbit interaction,Zeeman effect and light polarisation on the electronic and optical properties of pseudo-elliptic quantum rings under magnetic field

ABSTRACT

We theoretically investigated the influences of the magnetic field and light polarisation on the electronic and optical properties of a GaAs/GaAlAs pseudo-elliptic quantum ring, modelled by an outer ellipsis and an inner circle, in the presence of the Rashba and Dresselhaus spin–orbit interactions and Zeeman effect. We show that Aharonov-Bohm oscillations of the energy spectrum are not affected by the presence of the Zeeman effect alone but, in the presence of Rashba and Dresselhaus spin–orbit couplings, the periodicity of certain levels becomes hardly definite. The Zeeman effect generally enhances/diminishes the separation levels produced by Rashba/Dresselhaus interactions (SOI) and when both types of SOI are considered, the effect depends on their relative strength. The magnetic field can trigger spin-flip for each type of spin–orbit interaction and Zeeman effect or their combination through anticrossings in the energy spectra. Our results reveal that the absorption spectra are very sensitive to the magnetic field and light polarisation. For all polarisations considered, the magnetic field increment leads to the redshift or blueshift of some particular peaks (an effect of this ring geometry) and a better separation of the peaks. The x-polarised light determines spectra with many small, but separated peaks while the circular polarised light leads to spectra with large peaks of high amplitude.