On the ultrafast charge migration and subsequent charge directed reactivity in Cl center dot center dot center dot N halogen-bonded clusters following vertical ionization

In this article, we have presented ultrafast charge transfer dynamics through halogen bonds following vertical ionization of representative halogen bonded clusters. Subsequent hole directed reactivity of the radical cations of halogen bonded clusters is also discussed. Furthermore, we have examined effect of the halogen bond strength on the electron-electron correlation-and relaxation-driven charge migration in halogen bonded complexes. For this study, we have selected A-Cl (A represents F, OH, CN, NH2, CF3, and COOH substituents) molecules paired with NH3 (referred as ACl:NH3 complex): these complexes exhibit halogen bonds. To the best of our knowledge, this is the first report on purely electron correlation-and relaxation-driven ultrafast (attosecond) charge migration dynamics through halogen bonds. Both density functional theory and complete active space self-consistent field theory with 6-31+G(d, p) basis set are employed for this work. Upon vertical ionization of NCCl center dot center dot center dot NH3 complex, the hole is predicted to migrate from the NH3-end to the ClCN-end of the NCCl center dot center dot center dot NH3 complex in approximately 0.5 fs on the D-0 cationic surface. This hole migration leads to structural rearrangement of the halogen bonded complex, yielding hydrogen bonding interaction stronger than the halogen bonding interaction on the same cationic surface. Other halogen bonded complexes, such as H2NCl:NH3, F3CCl:NH3, and HOOCCl:NH3, exhibit similar charge migration following vertical ionization. On the contrary, FCl:NH3 and HOCl:NH3 complexes do not exhibit any charge migration following vertical ionization to the D-0 cation state, pointing to interesting halogen bond strength-dependent charge migration. (C) 2015 AIP Publishing LLC.

Directed Assembly of Ultrathin Gold Nanowires over Large Area by Dielectrophoresis

Ultrathin Au nanowires (similar to 2 nm diameter) are interesting from a fundamental point of view to study structure and electronic transport and also hold promise in the field of nanoelectronics, particularly for sensing applications. Device fabrication by direct growth on various substrates has been useful in demonstrating some of the potential applications. However, the realization of practical devices requires device fabrication strategies that are fast, inexpensive, and efficient. Herein, we demonstrate directed assembly of ultrathin Au nanowires over large areas across electrodes using ac dielectrophoresis with a mechanistic understanding of the process. On the basis of the voltage and frequency, the wires either align in between or across the contact pads. We exploit this assembly to produce an array of contacting wires for statistical estimation of electrical transport with important implications for future nanoelectronic/sensor applications.

Active learning in keyword search-based data integration

The problem of scaling up data integration, such that new sources can be quickly utilized as they are discovered, remains elusive: Global schemas for integrated data are difficult to develop and expand, and schema and record matching techniques are limited by the fact that data and metadata are often under-specified and must be disambiguated by data experts. One promising approach is to avoid using a global schema, and instead to develop keyword search-based data integration-where the system lazily discovers associations enabling it to join together matches to keywords, and return ranked results. The user is expected to understand the data domain and provide feedback about answers' quality. The system generalizes such feedback to learn how to correctly integrate data. A major open challenge is that under this model, the user only sees and offers feedback on a few ``top-'' results: This result set must be carefully selected to include answers of high relevance and answers that are highly informative when feedback is given on them. Existing systems merely focus on predicting relevance, by composing the scores of various schema and record matching algorithms. In this paper, we show how to predict the uncertainty associated with a query result's score, as well as how informative feedback is on a given result. We build upon these foundations to develop an active learning approach to keyword search-based data integration, and we validate the effectiveness of our solution over real data from several very different domains.

Ru (II)-Catalyzed C-H Activation: Ketone-Directed Novel 1,4-Addition of Ortho C-H Bond to Maleimides

A 1,4-addition with the nucleophilic center generated at the ortho carbon atom of an aromatic ketone in the presence of the highly reactive alpha-C-H bond, using a directing group strategy, is presented. The reaction yields pharmaceutically useful 3-arylated succinimide derivatives. In order to gain understanding of this redox neutral reaction, despite the presence of copper acetate, and to substantiate the lack of Heck-type products, DFT calculations have been carried out.

Efficient Protocol for Authenticated Email Search

Executing authenticated computation on outsourced data is currently an area of major interest in cryptology. Large databases are being outsourced to untrusted servers without appreciable verification mechanisms. As adversarial server could produce erroneous output, clients should not trust the server's response blindly. Primitive set operations like union, set difference, intersection etc. can be invoked on outsourced data in different concrete settings and should be verifiable by the client. One such interesting adaptation is to authenticate email search result where the untrusted mail server has to provide a proof along with the search result. Recently Ohrimenko et al. proposed a scheme for authenticating email search. We suggest significant improvements over their proposal in terms of client computation and communication resources by properly recasting it in two-party settings. In contrast to Ohrimenko et al. we are able to make the number of bilinear pairing evaluation, the costliest operation in verification procedure, independent of the result set cardinality for union operation. We also provide an analytical comparison of our scheme with their proposal which is further corroborated through experiments.

Vocal Tract Length Normalization Features for Audio Search

This paper presents speaker normalization approaches for audio search task. Conventional state-of-the-art feature set, viz., Mel Frequency Cepstral Coefficients (MFCC) is known to contain speaker-specific and linguistic information implicitly. This might create problem for speaker-independent audio search task. In this paper, universal warping-based approach is used for vocal tract length normalization in audio search. In particular, features such as scale transform and warped linear prediction are used to compensate speaker variability in audio matching. The advantage of these features over conventional feature set is that they apply universal frequency warping for both the templates to be matched during audio search. The performance of Scale Transform Cepstral Coefficients (STCC) and Warped Linear Prediction Cepstral Coefficients (WLPCC) are about 3% higher than the state-of-the-art MFCC feature sets on TIMIT database.

Status of the MSSM Higgs sector using global analysis and direct search bounds, and future prospects at the High Luminosity LHC

In this paper, we search for the regions of the phenomenological minimal supersymmetric standard model (pMSSM) parameter space where one can expect to have moderate Higgs mixing angle (alpha) with relatively light (up to 600 GeV) additional Higgses after satisfying the current LHC data. We perform a global fit analysis using most updated data (till December 2014) from the LHC and Tevatron experiments. The constraints coming from the precision measurements of the rare b-decays B-s -> mu(+)mu(-) and b -> s gamma are also considered. We find that low M-A(less than or similar to 350) and high tan beta(greater than or similar to 25) regions are disfavored by the combined effect of the global analysis and flavor data. However, regions with Higgs mixing angle alpha similar to 0.1-0.8 are still allowed by the current data. We then study the existing direct search bounds on the heavy scalar/pseudoscalar (H/A) and charged Higgs boson (H-+/-) masses and branchings at the LHC. It has been found that regions with low to moderate values of tan beta with light additional Higgses (mass <= 600 GeV) are unconstrained by the data, while the regions with tan beta > 20 are excluded considering the direct search bounds by the LHC-8 data. The possibility to probe the region with tan beta <= 20 at the high luminosity run of LHC are also discussed, giving special attention to the H -> hh, H/A -> t (t) over bar and H/A -> tau(+)tau(-) decay modes.

Archeal lectins: An identification through a genomic search

Forty-six lectin domains which have homologues among well established eukaryotic and bacterial lectins of known three-dimensional structure, have been identified through a search of 165 archeal genomes using a multipronged approach involving domain recognition, sequence search and analysis of binding sites. Twenty-one of them have the 7-bladed -propeller lectin fold while 16 have the -trefoil fold and 7 the legume lectin fold. The remainder assumes the C-type lectin, the -prism I and the tachylectin folds. Acceptable models of almost all of them could be generated using the appropriate lectins of known three-dimensional structure as templates, with binding sites at one or more expected locations. The work represents the first comprehensive bioinformatic study of archeal lectins. The presence of lectins with the same fold in all domains of life indicates their ancient origin well before the divergence of the three branches. Further work is necessary to identify archeal lectins which have no homologues among eukaryotic and bacterial species. Proteins 2016; 84:21-30. (c) 2015 Wiley Periodicals, Inc.

Alternative search strategies for a BSM resonance fitting the ATLAS diboson excess

We study an s-channel resonance R as a viable candidate to fit the diboson excess reported by ATLAS. We compute the contribution of the similar to 2 TeV resonance R to semileptonic and leptonic final states at the 13 TeV LHC. To explain the absence of an excess in the semileptonic channel, we explore the possibility where the particle R decays to additional light scalars X, X or X, Y. A modified analysis strategy has been proposed to study the three-particle final state of the resonance decay and to identify decay channels of X. Associated production of R with gauge bosons has been studied in detail to identify the production mechanism of R. We construct comprehensive categories for vector and scalar beyond-standard-model particles which may play the role of particles R, X, Y and find alternate channels to fix the new couplings and search for these particles.

Object attributes combine additively in visual search

We perceive objects as containing a variety of attributes: local features, relations between features, internal details, and global properties. But we know little about how they combine. Here, we report a remarkably simple additive rule that governs how these diverse object attributes combine in vision. The perceived dissimilarity between two objects was accurately explained as a sum of (a) spatially tuned local contour-matching processes modulated by part decomposition; (b) differences in internal details, such as texture; (c) differences in emergent attributes, such as symmetry; and (d) differences in global properties, such as orientation or overall configuration of parts. Our results elucidate an enduring question in object vision by showing that the whole object is not a sum of its parts but a sum of its many attributes.