bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of the substrate morphology on the adsorption of Ru‐bipyridyl sensitizers on anatase TiO2
Authors: León Carmen Pérez , Kador Lothar , Peng Bin , Thelakkat Mukundan 
Published: August 2010

AbstractThe effects of the morphology of anatase TiO2 substrates on the adsorption nature of Ru‐bipyridyl complexes with carboxylate groups as anchoring moieties have been investigated with infrared absorption spectroscopy and electron microscopy. The investigated dyes were the recently synthesized [Ru(dcbpyH2)2(bpy‐TPA2)](PF6)2, Ru‐TPA2, and the well‐known (Bu4N)2[Ru(dcbpyH)2(NCS)2], N719, complexes. As substrates, TiO2 paste films and pristine anatase nanopowder were used. Scanning electron microscopy images show big differences in the grain size, shape, and dispersity of the titania nanoparticles. The attenuated total reflection Fourier transform infrared spectra suggest that the coordination of both complexes on the TiO2 paste films occurs via bidentate or bridging linkage. The adsorption of the dyes on pristine anatase nanopowder appears to be via bridging or bidentate chelate linkage for the dye N719 as well, however, the Ru‐TPA2 complex appears to bind via unidentate or ester‐like linkage or by direct physisorpion via H‐bonding.
Laser direct writing: Enabling monolithic and hybrid integrated solutions on the lithium niobate platform
Authors: Thomas Jens , Heinrich Matthias , Zeil Peter , Hilbert Vinzenz , Rademaker Katja , Riedel Robert , Ringleb Stefan , Dubs Carsten , Ruske Jens‐Peter , Nolte Stefan , Tünnermann Andreas 
Published: August 2010

AbstractApplications in life sciences and information technology require all‐optical solutions. In the inevitable race towards miniaturized optical circuits, all‐integrated solutions will prevail against bulk setups. Because of its outstanding nonlinear properties, lithium niobate (LiNbO3) emerged as the key platform for integrated optics. In this paper, we discuss the direct femtosecond (fs) laser inscription technique whose flexibility enables the realization of two‐ and three‐dimensional embedded optical waveguides in various optical materials.Linear and nonlinear components for monolithic and hybrid waveguide devices are characterized and their perspectives are reviewed, e.g. couplers, Bragg reflectors, frequency converters, amplitude modulators and gain modules. Finally, we demonstrate a monolithic LiNbO3waveguide chip that combines a frequency doubling and a modulating unit.magnified imageSchematic of a hybrid fs laser written chip that comprises a rare‐earth‐doped laser section (a), a frequency doubling unit (b), Bragg reflectors (c), waveguide splitters (d) and an amplitude modulator (e).
Single electron tunnelling through high‐Q single‐wall carbon nanotube NEMS resonators
Authors: Hüttel A. K. , Meerwaldt H. B. , Steele G. A. , Poot M. , Witkamp B. , Kouwenhoven L. P. , van der Zant H. S. J. 
Published: August 2010

AbstractBy first lithographically fabricating contact electrodes and then as last step growing carbon nanotubes with chemical vapour deposition across the ready‐made chip, many potential contamination mechanisms for nanotube devices can be avoided. Combining this with pre‐defined trenches on the chip, such that the nanotubes are freely suspended above the substrate, enables the formation of highly regular electronic systems. We show that, in addition, such suspended nanotubes provide excellent high‐frequency and low‐dissipation mechanical resonators. The motion detection mechanism of our experiment is discussed, and we measure the effect of Coulomb blockade and the back‐action of single electron tunnelling on the mechanical motion. In addition data on the mechanical higher modes is presented.magnified image
(a) Sketch of the basic experimental setup, with a nanotube nano‐electromechanical resonator being driven contact‐free via the electric field of a suspended radio‐frequency antenna. (b) Gate voltage dependence of the observed mechanical resonance frequency for the fundamental bending mode of the nanotube resonator as well as higher modes.
Chemical vapour deposited carbon nanotube coated microelectrodes for intracortical neural recording
Authors: Castagnola Elisa , Ansaldo Alberto , Fadiga Luciano , Ricci Davide 
Published: August 2010

AbstractImplantable electrodes are one of the most common tools in electrophysiology research, both for acute recording of intracortical signals and for chronical experiments. A stable low‐impedance electrode to tissue interface is fundamental to obtain reliable, long term recordings of the central nervous system activity. Commonly used metal electrodes do not fully meet such requirements, as their surface often degrades in time and they have high impedance. Nanostructured coatings, such as platinum black in the past and more recently conductive polymers, have been largely investigated as means to improve the electrodes for in vivo recording. With the same purpose, carbon nanotubes (CNTs) composite coatings have been obtained by chemical and electrochemical methods. In the present work we have used reference commercial microelectrodes for in vivo intracortical recording made from quartz insulated platinum/tungsten wires, mechanically ground, as a substrate to directly grow CNTs in situ by chemical vapour deposition. The analysis of the electrochemical and morphological properties of the obtained CNT coatings is presented and discussed.
Physicochemical characterization of the Pd/MWCNTs catalysts for fuel cell applications
Authors: Mikolajczuk Anna , Borodzinski Andrzej , Stobinski Leszek , Kedzierzawski Piotr , Lesiak Beata , Kövér László , Tóth József , Lin Hong‐Ming 
Published: August 2010

AbstractThe multiwall carbon nanotubes (MWCNTs) supported Pd catalyst, prepared by the polyol method and reduced in 5% of H2 in Ar atmosphere at temperature of 200 °C, exhibits high activity in electrooxidation of formic acid, whereas, the same catalyst calcinated at temperature of 250 °C in 100% of Ar is inactive. The structural and chemical properties of the catalyst surfaces after reducing and calcination treatments were investigated using electron spectroscopy. The catalytically active sample indicated smaller O content, with the same content of Pd and C at the surface. Simultaneously, the content of carbon–oxygen–hydrogen groups, i.e., carboxyl, carbonyl, ester, ether, and acid anhydride, was lower. In the surface layer of both catalysts, three chemical Pd forms were observed: Pd metallic crystallites, PdO and Pd in organic matrix. In active catalyst, similar content of Pd crystallites and smaller content of PdO were observed. The differences in activity of the investigated Pd/MWCNTs catalysts after reduction and calcination result from the amorphous carbon covering the PdO/Pd nanoparticles, where the PdO layer is of larger thickness for inactive catalyst. This overlayer is removed after reduction in 5% of H2 in Ar atmosphere at temperature of 200 °C.
Characterization of InGaGdN layers prepared by molecular beam epitaxy
Authors: Tawil Siti Nooraya Mohd , Kakimi Rina , Krishnamurthy Daivasigamani , Emura Shuichi , Tambo Hiroyuki , Hasegawa Shigehiko , Asahi Hajime 
Published: August 2010

AbstractGd‐doped InGaN layers were prepared by plasma‐assisted molecular‐beam epitaxy in search of new functional diluted magnetic semiconductors for their potential use in spintronics. The local structure around the Gd atoms was examined by the Gd LIII‐edge of X‐ray absorption fine structure. It was found that the majority of Gd atoms substitutionally occupied the cation sites in the InGaGdN layers. Clear hysteresis and saturation magnetization were observed from the magnetization versus field curves examined by means of a superconducting quantum interference device magnetometer at low and room temperatures. In addition, the incorporation of extra shallow donors by co‐doping InGaN with both Gd and Si showed higher magnetization than the undoped InGaGdN. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Implementing ICH Q10 for clinical trials: the bioanalytical quality standard initiative (BQSI) for bioavailability and bioequivalence
Authors: Smith Jon Kirk , Aubin Hope M. 
Published: August 2010

AbstractOver the last two years, a pharmaceutical industry consortium has been leading the initiative to develop an industry/agency‐acceptable guideline, applicable to standardizing laboratory and quality management practices for bioanalytical studies, supporting clinical trials. Participating in the initiative are representatives from a number of leading pharmaceutical companies (innovator and generic) and contract research organizations. The initiative was born out of the industry‐wide recognition that neither the United States Food and Drug Administration (FDA) or European Medicines Agency (EMEA) regulation, nor International Conference on Harmonization (ICH) or Organization for Economic Cooperation and Development (OECD) consensus standards, addresses laboratory analysis in support of clinical trials. Copyright © 2010 John Wiley & Sons, Ltd.
Implementation of a new urban energy budget scheme into MetUM. Part II: Validation against observations and model intercomparison
Authors: Porson A. , Clark P. A. , Harman I. N. , Best M. J. , Belcher S. E. 
Published: August 2010

AbstractIn the first part of this article, we introduced a new urban surface scheme, the Met Office – Reading Urban Surface Exchange Scheme (MORUSES), into the Met Office Unified Model (MetUM) and compared its impact on the surface fluxes with respect to the current urban scheme. In this second part, we aim to analyze further the reasons behind the differences. This analysis is conducted by a comparison of the performance of the two schemes against observations and against a third model, the Single Column Reading Urban model (SCRUM). The key differences between the three models lie in how each model incorporates the heat stored in the urban fabric and how the surface‐energy balance is coupled to the underlying substrate.The comparison of the models with observations from Mexico City reveals that the performance of MORUSES is improved if roof insulation is included by minimizing the roof thickness. A comparison of MORUSES and SCRUM reveals that, once insulation is included within MORUSES, these two models perform equally well against the observations overall, but that there are differences in the details of the simulations at the roof and canyon level. These differences are attributed to the different representations of the heat‐storage term, specifically differences in the dominant frequencies captured by the urban canopy and substrate, between the models. These results strongly suggest a need for an urban model intercomparison exercise. Copyright © 2010 Royal Meteorological Society and Crown Copyright
Correction of ‘Estimating observation impact without adjoint model in an ensemble Kalman filter’
Authors: Li Hong , Liu Junjie , Kalnay Eugenia 
Published: August 2010

AbstractThe ensemble sensitivity method proposed by Liu and Kalnay (2008) to estimate the impact of observations on reducing forecast error is shown to have a slight error and is corrected here. The corrected formula captures the actual forecast error reduction better and removes the positive bias in the estimation introduced by the original formula. Copyright © 2010 Royal Meteorological Society
Implementation of a new urban energy budget scheme in the MetUM. Part I: Description and idealized simulations
Authors: Porson A. , Clark P. A. , Harman I. N. , Best M. J. , Belcher S. E. 
Published: August 2010

AbstractThis paper describes the formulation of a new urban scheme, MORUSES (Met Office–Reading Urban Surface Exchange Scheme) for use in the Met Office Unified Model. The implementation of the new scheme ensures that (1) the new scheme offers more flexibility in the parametrization of the building properties, and hence provides a more realistic representation of the fluxes; (2) the bulk outputs are in satisfactory agreement with previous observational studies; and (3) the impact of the new scheme on the energy balance fluxes is similar to the impact of the current urban scheme when set up to mimic it. As well as having a better physical basis, MORUSES also gains in flexibility in applications and adaptations to different urban materials as well as urban planning. The new scheme represents the urban area as a composition of two tiles, a canyon and a roof, using a simple 2D geometry. Sensitivity analysis to canyon geometry and thickness of the roof canopy emphasizes the gain in flexibility captured by the new scheme. Copyright © 2010 Royal Meteorological Society and Crown Copyright
Generalized energy approach for calculating electron collision cross‐sections for multicharged ions in a plasma: Debye shielding model
Authors: Malinovskaya Svetlana V. , Glushkov Alexander V. , Khetselius Olga Yu. , Lopatkin Yury M. , Loboda Andrey V. , Nikola Ludmila V. , Svinarenko Andrey A. , Perelygina Tat'Yana B. 
Published: August 2010

AbstractA uniform quantum energy approach for studying spectra of the multicharged ions in a plasmas and the electron‐ion collision cross sections is presented. The approach is based on formally exact QED theory by using the relativistic Dirac Hamiltonian for electron–nuclear and electron–electron potentials, the gauge invariant scheme of generation for the optimal one‐quasiparticle representation and the Debye shielding model. The measured and calculated electron‐collisional excitation cross sections for Ne‐like barium ion for different values of the incident electron energy are presented and analyzed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
vsLab—An implementation for virtual high‐throughput screening using AutoDock and VMD
Authors: Cerqueira N. M. F. S. A. , Ribeiro J. , Fernandes P. A. , Ramos M. J. 
Published: August 2010

AbstractMolecular docking is a key tool in structural molecular biology and computer‐assisted drug design. The goal of ligand–protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three‐dimensional structure. There is much docking software that has been successfully used in a myriad of keystone problems; however, as commonly happens with most of the scientific software, the programs are often complex and a deep knowledge is required for the common user to carry out standard steps. This is an obstacle and a cornerstone issue for the research teams in the fields of chemistry and the life sciences, who are interested in conducting this kind of calculations but do not have enough programing skills. To overcome these limitations, we have designed vsLab (virtual screening lab), an easy‐to‐use graphical interface for the well‐known molecular docking software AutoGrid/AutoDock that has been included into VMD as a plug‐in. This program allows almost anyone to use AutoDock and AutoGrid for simple docking or for virtual screening campaigns without requiring any deep knowledge about these techniques. The potential associated to this software makes it an attractive choice for more advanced users that can use vsLab to increase workflow and productivity of everyday tasks. The program can be freely obtained athttp://www.fc.up.pt/pessoas/nscerque/vsLab/vLab/HomePage.html© 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
A quantum mechanical study of novel potential inhibitors of cytochrome bc1 as antimalarial compounds
Authors: Rodrigues Tiago , Dos Santos Daniel J. V. A. , Moreira Rui , Lopes Francisca , Guedes Rita C. 
Published: August 2010

AbstractCytochrome bc1 is a validated drug target of Plasmodium falciparum, the parasite that causes the most lethal form of malaria. The inhibition of cytochrome bc1 leads to the shutdown of the mitochondrial metabolism and the consequent arrest of pyrimidine biosynthesis essential for parasite development. Aiming to rationalize the stereoelectronic properties and extend the knowledge on a novel series of 4‐pyridonimines guiding the search of antimalarial drugs, we carried out an extensive DFT comparative characterization. Results show electronic similarity with clopidol, a known bc1 complex inhibitor containing the 4(1H)‐pyridone scaffold. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Direct mixed‐quantum/classical computations of k(T). An analysis of the use of different coordinate systems
Authors: Clavero Esteban , Palma Juliana 
Published: August 2010

AbstractWe have obtained three mixed‐quantum/classical schemes to directly calculate thermal rate constants through the evaluation of flux‐flux correlation function. These schemes are appropriate to treat three‐atom reactions, but could be easily extended to larger systems. One of the schemes uses normal mode coordinates, defined at the transition state. The others use hyperspherical coordinates. The proposed algorithms were applied to the H + H2 → H2 + H reaction, and their accuracy was tested by comparison with full‐quantum results. In this article, we present the derivation of the three mixed‐quantum/classical schemes, describe the details of their implementation, and discuss the quality of their results. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Quantum chemical and dynamical approaches to intra and intermolecular kinetics: The CnH2nO (n = 1, 2, 3) molecules
Authors: Elango Munusamy , Maciel Glauciete S. , Lombardi Andrea , Cavalli Simonetta , Aquilanti Vincenzo 
Published: August 2010

AbstractAn account is given of isomerization and decomposition paths in the title molecules, as obtained by characterizing stable isomers and transition states using quantum chemistry and reaction rate theories. For n = 1 (formaldehyde) intrinsic reaction paths are calculated to provide rates for decomposition mechanisms dominated by quantum mechanical tunneling. The n = 2 closed shell isomers are acetaldehyde, ethylene oxide, and vinyl alcohol, which interconvert and decompose through alternative paths. For n = 3, the very large number of isomers are characterized using an efficient automatic search algorithm recently made available by Ohno and Maeda. Interconversion paths are also found, including those involving chiral change mechanisms for propylene oxide. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Post‐Hartree‐Fock (MP2 and MP4) study on decomposition of nitrous oxide on the nonframework AlO(+) site in ZSM‐5 zeolite
Authors: Solkan V. N. , Zhidomirov G. M. 
Published: August 2010

AbstractThe reaction mechanism for nitrous oxide (N2O) decomposition has been studied on AlO(+) site in AlO‐ZSM‐5 zeolite using the MP2/6‐31+G(d) method. The active centers were taken to be mononuclear [AlO]+ and [AlO2]+, and the surrounding portion of the zeolite was represented by a 3T cluster, namely [AlSi2O4H8]−. The first elementary step of N2O decomposition involves the formation of [AlO2]+ and the release of N2. The metal‐peroxo species produced in this step then reacts with N2O again, to release N2 and form [AlO3]+. The calculated activation energies at MP2 level for N2O dissociation on AlO‐ZSM‐5 and AlO2‐ZSM‐5 are 26.9 and 38.2 kcal/mol at 298 K, respectively. The calculated reaction enthalpies at MP2 level for N2O dissociation on AlO‐ZSM‐5 and AlO2‐ZSM‐5 are −25.1 and −21.3 kcal/mol at 298 K, respectively. Four‐order perturbation theory (MP4//MP2) predicts that the activation barriers for N2O dissociation at 298 K on AlO‐ZSM‐5 and AlO2‐ZSM‐5 are 12.9 and 29.5 kcal/mol, respectively. The calculated energy for desorption of singlet O2 from the 3T−[Al(O)3]+ cluster at MP2 level is 46.4 kcal/mol. When one takes into account the entropy gained on desorption of singlet O2, the contribution of entropy to the free energy of desorption is TΔS = 11.1 kcal/mol at 298 K. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Substitutional sites of nitrogen atoms in carbon nanotubes and their influence on field‐emission characteristics
Authors: Bulusheva Lyubov G. , Sedelnikova Olga V. , Okotrub Alexander V. 
Published: August 2010

AbstractWe studied the dependence of mutual position of substitutional nitrogen atoms on the diameter and helicity of carbon nanotubes by using a hybrid B3LYP method. It was found that nitrogen atoms prefer occupying the para‐site of a hexagon in armchair nanotubes and to be far apart in zigzag and chiral nanotubes. Even more preferable position for both zigzag and armchair nanotubes is nitrogen location in pentagonal rings at the tube caps. These results are supported by experimental data indicating low concentration of nitrogen (∼1 at%) in single‐wall carbon nanotubes. On the basis of the results of calculations, we plotted current–voltage dependences for initial and nitrogen‐doped carbon (CNx) nanotubes for elucidating the effect of nitrogen atoms configuration on field‐emission characteristics of nanotubes. Nitrogen doping of carbon armchair nanotubes was shown to reduce the voltage threshold and to increase the current density significantly. The improvement of field‐emission property for carbon zigzag nanotubes is expected when nitrogen atoms are near the tube tip. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
GEN1INT: A unified procedure for the evaluation of one‐electron integrals over Gaussian basis functions and their geometric derivatives
Authors: Gao Bin , Thorvaldsen Andreas J. , Ruud Kenneth 
Published: August 2010

AbstractWe propose a unified procedure for evaluating a variety of one‐electron integrals and their (arbitrary‐order) geometric derivatives by using a generalized one‐electron operator, which is formed as the product of four operators: (1) a scalar depending on the displacement of the two basis function centers A and B: (Ax − Bx)(Ay − By)(Az − Bz), (2) a multipole moment operator (x − Mx)(y − My)(z − Mz) around origin M, (3) an arbitrary central potential operator f(|r − C|) around center C, and (4) an electronic differential operator (∂/∂x)(∂/∂y)(∂/∂z). The use of Hermite Gaussian functions enables us to evaluate both the integrals and their geometric derivatives on a common footing. This unified computational scheme has been implemented in an open‐ended integral package GEN1INT, and interfaced to the DALTON program, using the Q5Cost library to ensure the portability of the code. Operators of the form f(|r − C|) = |r − C|−1, |r − C|−2, and Dirac delta function δ(r − C) have been implemented, and improvements in the evaluation of integrals involving the operator |r − C|−2 are proposed. The integral package GEN1INT can compute complicated one‐electron property integrals and their arbitrary‐order geometric derivatives, and is therefore expected to be a valuable tool when calculating higher order molecular properties, in particular, in combination with a recently proposed open‐ended quasi‐energy derivative approach (Thorvaldsen et al., J Chem Phys 2008, 129, 214108). © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Anchor ice rafting: Observations from the laramie river
Authors: Kempema Edward W. , Ettema Robert 
Published: August 2010

AbstractAnchor ice rafting (transport of sediment by released anchor ice) occurs regularly on many ice‐affected rivers. However, rafting is poorly understood and there is scant quantitative information about it. This paper describes anchor ice formation and ice rafting observations made in the Laramie River, a small river in Wyoming. Anchor ice forms on cobble, gravel and sand substrates in the Laramie River. When released from the bed, anchor ice rafts sediment from all of these size classes. Observations suggest that anchor ice plays a substantial role transporting coarse fluvial sediment because anchor readily envelops large particles extending above the bed. A comparison of anchor‐ice rafted sediment with peak‐discharge bedload sediment shows that the largest sediment is transported downstream during the winter when flows are at a minimum. The largest ice‐rafted cobble identified in this study weighed 9.5 kg; peak floods are capable of moving sediment only about a hundredth of the cobble's weight. There is overlap in ice‐rafted and bedload sediment transport; both processes move significant amounts of sand‐sized material. The average sediment concentration in released, floating anchor ice samples was 22 g l−1. Copyright © 2010 John Wiley & Sons, Ltd.