Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide an accurate description of the excited state properties of the system. In particular we calculate the photo-absorption spectrum of the supra-molecular assembly, and we provide an interpretation of the photo-excitation mechanism in terms of the properties of the component moieties. The spectrum is in good agreement with experimental data, and provides useful insight on the photo-induced charge transfer mechanism which characterizes the system.Comment: Accepted for publication on JPC, March 09th 200

Magnetic moment and anisotropy in FenCom clusters

Electronic structure calculations of FenCom (n+m=5 and 13) are used to examine the effects of alloying on the magnetic moment and magnetic anisotropies. Our density-functional studies show that many mixed clusters have moments comparable to or higher than the pure clusters. The mixed clusters, however, have very low anisotropies and could be ideal as soft magnetic materials. It is shown that shape, composition, and compositional ordering must be considered for optimization of anisotropy energies

Mice lacking C1q or C3 show accelerated rejection of minor H disparate skin grafts and resistance to induction of tolerance

Complement activation is known to have deleterious effects on organ transplantation. On the other hand, the complement system is also known to have an important role in regulating immune responses. The balance between these two opposing effects is critical in the context of transplantation. Here, we report that female mice deficient in C1q (C1qa(−/−)) or C3 (C3(−/−)) reject male syngeneic grafts (HY incompatible) at an accelerated rate compared with WT mice. Intranasal HY peptide administration, which induces tolerance to syngeneic male grafts in WT mice, fails to induce tolerance in C1qa(−/−) or C3(−/−) mice. The rejection of the male grafts correlated with the presence of HY D(b)Uty-specific CD8(+) T cells. Consistent with this, peptide-treated C1qa(−/−) and C3(−/−) female mice rejecting male grafts exhibited more antigen-specific CD8(+)IFN-γ(+) and CD8(+)IL-10(+) cells compared with WT females. This suggests that accumulation of IFN-γ- and IL-10-producing T cells may play a key role in mediating the ongoing inflammatory process and graft rejection. Interestingly, within the tolerized male skin grafts of peptide-treated WT mice, IFN-γ, C1q and C3 mRNA levels were higher compared to control female grafts. These results suggest that C1q and C3 facilitate the induction of intranasal tolerance

Positron and positronium affinities in the work-formalism Hartree-Fock approximation

Positron binding to anions is investigated within the work formalism proposed by Harbola and Sahni for the halide anions and the systems Li^- through O^- excluding Be^- and N^-. The toal ground-state energies of the anion-positron bound systems are empirically found to be an upper bound to the Hartree-Fock energies. The computed expectation values as well as positron and positronium affinities are in good agreement with their restricted Hartree-Fock counterparts. Binding of a positron to neutral species is also investigated using an iterative method.Comment: 12 pages, to appear in Physical Review

Near-Field Pressure Signature Splicing for Low-Fidelity Design Space Exploration of Supersonic Aircraft

As interest in supersonic overland flight intensifies, new ways to meet government restrictions on sonic boom loudness must be implemented. Low-fidelity aerodynamic tools, such as PANAIR, can estimate the near-field pressure signature that ultimately determines the loudness of the sonic boom at the ground. These tools can greatly benefit the exploration of large design spaces due to their computational efficiency. One of the limitations of low-fidelity tools is the accuracy of the solution produced, which is dependent on the fundamental physical assumptions made in the development of the governing equations. If flow patterns are produced that severely violate these fundamental assumptions, the validity of the near-field pressure signature is compromised. A method is proposed that splices together near-field pressure signatures from a low-fidelity and a higher-fidelity tool by cutting each pressure signature at a critical point and then blending the low-fidelity signature into the higher-fidelity signature. By splicing the signatures together, sections of the low-fidelity signature that represent fundamental violations of the governing equation are removed. This method allows for the exploration of the design space corresponding to areas on the geometry that produce accurate results in a low-fidelity signature. The method is tested on the JAXA Wing Body geometry from the Second AIAA Sonic Boom Prediction Workshop and shows that perturbations to this geometry can produce loudness results that match the high-fidelity results to within 0.4 PLdB

Super congruences and Euler numbers

Let $p>3$ be a prime. We prove that $$\sum_{k=0}^{p-1}\binom{2k}{k}/2^k=(-1)^{(p-1)/2}-p^2E_{p-3} (mod p^3),$$ $$\sum_{k=1}^{(p-1)/2}\binom{2k}{k}/k=(-1)^{(p+1)/2}8/3*pE_{p-3} (mod p^2),$$ $$\sum_{k=0}^{(p-1)/2}\binom{2k}{k}^2/16^k=(-1)^{(p-1)/2}+p^2E_{p-3} (mod p^3)$$, where E_0,E_1,E_2,... are Euler numbers. Our new approach is of combinatorial nature. We also formulate many conjectures concerning super congruences and relate most of them to Euler numbers or Bernoulli numbers. Motivated by our investigation of super congruences, we also raise a conjecture on 7 new series for $\pi^2$, $\pi^{-2}$ and the constant $K:=\sum_{k>0}(k/3)/k^2$ (with (-) the Jacobi symbol), two of which are $$\sum_{k=1}^\infty(10k-3)8^k/(k^3\binom{2k}{k}^2\binom{3k}{k})=\pi^2/2$$ and $$\sum_{k>0}(15k-4)(-27)^{k-1}/(k^3\binom{2k}{k}^2\binom{3k}k)=K.$

DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage

We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal (AM = Li, Na, and K) atoms onto the boron sheet markedly increases hydrogen binding energies and storage capacities. The unique structure of the boron sheet presents a template for creating a stable lattice of strongly bonded metal atoms with a large nearest neighbor distance. In contrast, AM atoms dispersed on graphene tend to cluster to form a bulk metal. In particular the boron-Li system is found to be a good candidate for hydrogen storage purposes. In the fully loaded case this compound can contain up to 10.7 wt. % molecular hydrogen with an average binding energy of 0.15 eV/H2.Comment: 19 pages, 7 figures, and 3 table

Restrictions and extensions of semibounded operators

We study restriction and extension theory for semibounded Hermitian operators in the Hardy space of analytic functions on the disk D. Starting with the operator zd/dz, we show that, for every choice of a closed subset F in T=bd(D) of measure zero, there is a densely defined Hermitian restriction of zd/dz corresponding to boundary functions vanishing on F. For every such restriction operator, we classify all its selfadjoint extension, and for each we present a complete spectral picture. We prove that different sets F with the same cardinality can lead to quite different boundary-value problems, inequivalent selfadjoint extension operators, and quite different spectral configurations. As a tool in our analysis, we prove that the von Neumann deficiency spaces, for a fixed set F, have a natural presentation as reproducing kernel Hilbert spaces, with a Hurwitz zeta-function, restricted to FxF, as reproducing kernel.Comment: 63 pages, 11 figure

Identifying sources, pathways and risk drivers in ecosystems of Japanese Encephalitis in an epidemic-prone north Indian district

Japanese Encephalitis (JE) has caused repeated outbreaks in endemic pockets of India. This study was conducted in Kushinagar, a highly endemic district, to understand the human-animal-ecosystem interactions, and the drivers that influence disease transmission. Utilizing the ecosystems approach, a cross-sectional, descriptive study, employing mixed methods design was employed. Four villages (two with pig-rearing and two without) were randomly selected from a high, a medium and a low burden (based on case counts) block of Kushinagar. Children, pigs and vectors were sampled from these villages. A qualitative arm was incorporated to explain the findings from the quantitative surveys. All human serum samples were screened for JE-specific IgM using MAC ELISA and negative samples for JE RNA by rRT-PCR in peripheral blood mononuclear cells. In pigs, IgG ELISA and rRT-PCR for viral RNA were used. Of the 242 children tested, 24 tested positive by either rRT-PCR or MAC ELISA; in pigs, 38 out of the 51 pigs were positive. Of the known vectors, Culex vishnui was most commonly isolated across all biotopes. Analysis of 15 blood meals revealed human blood in 10 samples. Univariable analysis showed that gender, religion, lack of indoor residual spraying of insecticides in the past year, indoor vector density (all species), and not being vaccinated against JE in children were significantly associated with JE positivity. In multivariate analysis, only male gender remained as a significant risk factor. Based on previous estimates of symptomatic: asymptomatic cases of JE, we estimate that there should have been 618 cases from Kushinagar, although only 139 were reported. Vaccination of children and vector control measures emerged as major control activities; they had very poor coverage in the studied villages. In addition, lack of awareness about the cause of JE, lack of faith in the conventional medical healthcare system and multiple referral levels causing delay in diagnosis and treatment emerged as factors likely to result in adverse clinical outcomes

Full potential LAPW calculation of electron momentum density and related properties of Li

Electron momentum density and Compton profiles in Lithium along $$,$$, and $$ directions are calculated using Full-Potential Linear Augmented Plane Wave basis within generalized gradient approximation. The profiles have been corrected for correlations with Lam-Platzman formulation using self-consistent charge density. The first and second derivatives of Compton profiles are studied to investigate the Fermi surface breaks. Decent agreement is observed between recent experimental and our calculated values. Our values for the derivatives are found to be in better agreement with experiments than earlier theoretical results. Two-photon momentum density and one- and two-dimensional angular correlation of positron annihilation radiation are also calculated within the same formalism and including the electron-positron enhancement factor.Comment: 11 pages, 7 figures TO appear in Physical Review