bluuebunny/crossref_metadata_2025_split huggingface dataset:
2D spectrochemical series of ML6 metal complexes for controlling the ligand field splitting
Authors: Ishii Tomohiko , Tsuboi Shino , Yukinari Shohei , Sakane Genta , Yamashita Masahiro , Breedlove Brian K. 
Published: May 2009

AbstractWe have studied a novel universal spectrochemical series of the six‐coordinated octahedral 3d transition metal complexes that can be used for any combinations of the central metal atoms and the ligand molecules. The spectrochemical series for the six‐coordinated octahedral metal complexes can be well explained by the energy level comparison between the metals and ligands using the DV‐Xα method. The two‐dimensional spectrochemical series can be applied for expecting of the ligand field splitting energy widths of not only the known compounds but also the unknown ones. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect
Authors: Ishimoto Takayoshi , Tachikawa Masanori , Nagashima Umpei 
Published: May 2009

AbstractWe present the methodology and applications of multicomponent molecular orbital (MC_MO) method, which can take into account of the quantum effect of light particles, such as proton and deuteron, directly. We summarize the equations of the MC_MO method at the Hartree–Fock (HF) level and beyond the HF. The methodology of the MC_MO with fragment molecular orbital (FMO) method for large molecular systems is also described. We discuss the development of nuclear basis function based on the GTF, which is used in MC_MO and FMO‐MC_MO calculations. We present the applications of MC_MO and FMO‐MC_MO method for the analysis of geometrical isotope effect and kinetic isotope effect induced by H/D isotope effect. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Molecular orbital study on a mechanism of adhesion between carbides and optical glass with high refractive index
Authors: Fujiwara Yasuhiro , Yoshioka Tomohiko , Tanaka Junzo 
Published: May 2009

AbstractA mechanism of adhesion between carbide molds and optical glass species with high refractive index in precision molding was elucidated on the basis of DV‐Xα molecular orbital calculations. An interfacial cluster model comprising NbPNaO glass and glassy carbon (GC) was applied in order to examine the changes in the chemical bonds between atoms at the interface and the effect of the substitution of niobium with other transition metals (denoted with; MdI) at the interface. The bond overlap population (BOP) between oxygen atoms at the surface of the glass and carbon atoms at the surface of the GC increases when the surface of the glass approaches the GC, while that between MeIO correspondingly decreases. When introducing oxygen deficiency at the surface of the glass, the BOP of the MeIcarbon bonds against the MeIoxygen increased in the order of Nb<Ti<W, which mostly coincided with the experimentally obtained order of increased probability of occurrence of adhesion between the glass and the GC mold. This supports the validity of the model where adhesion between the glass and the carbide occurs following the reduction of the transition metal in the glass. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
A Gaussian quadrature method for total energy analysis in electronic state calculations
Authors: Fukushima Kimichika 
Published: May 2009

AbstractThis article reports studies by Fukushima and coworkers since 1980 concerning their highly accurate numerical integral method using Gaussian quadratures to evaluate the total energy in electronic state calculations. Gauss‐Legendre and Gauss‐Laguerre quadratures were used for integrals in the finite and infinite regions, respectively. Our previous article showed that, for diatomic molecules such as CO and FeO, elliptic coordinates efficiently achieved high numerical integral accuracy even with a numerical basis set including transition metal atomic orbitals. This article will generalize straightforward details for multiatomic systems with direct integrals in each decomposed elliptic coordinate determined from the nuclear positions of picked‐up atom pairs. Sample calculations were performed for the molecules O3 and H2O. This article will also try to present, in another coordinate, a numerical integral by partially using the Becke's decomposition published in 1988, but without the Becke's fuzzy cell generated by the polynomials of internuclear distance between the pair atoms. Instead, simple nuclear weights comprising exponential functions around nuclei are used. The one‐center integral is performed with a Gaussian quadrature pack in a spherical coordinate, included in the author's original program in around 1980. As for this decomposition into one‐center integrals, sample calculations are carried out for Li2. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Interface science in nanoparticles: An electronic structure view of photon‐in/photon‐out soft‐X‐ray spectroscopy
Authors: Guo Jinghua 
Published: May 2009

AbstractThe ability to control the particle size and morphology of nanoparticles is of crucial importance nowadays both from a fundamental and industrial point of view considering nanostructured 3d metal compounds in the applications of solar photovoltaic, sunlight water splitting and photoelectrochemical cells, chemical and biosensors, etc. In the soft X‐ray region, the question tends to be, what are the electrons doing as they migrated between the atoms? Soft‐X‐ray absorption and emission spectroscopy have basic features that are important to interface science. X‐ray is originating from an electronic transition between a localized core state and a valence state that makes this probe localized to one specific atomic site and gives the method chemical state sensitivity and further, particular symmetry information. The possibility to select the energy of the excitation has created an extra degree of freedom and opens a new field of study by disclosing many new possibilities of soft‐X‐ray resonant inelastic scattering. In this presentation, recent findings regarding X‐ray spectroscopic studies of various nanomaterials are presented. Also, in situ characterization of nanocrystal suspensions demonstrated the way for real‐time studies of nanomaterial growth and chemical reactions. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
High thermoelectric performance of metal‐substituted samples of α‐Fe2O3 and computation of their electronic structures by the DV‐Xα method
Authors: Sugihara Sunao , Suzuki Chikashi , Kameya Ryohei 
Published: May 2009

AbstractWe examined the effects of partial metal substitution on the electronic structure of α‐Fe2O3, with the aim of improving its thermoelectric performance. By powder metallurgy, we prepared samples of (Fe2,Li)2O3 in which part of the Fe was replaced by Li, added in the form of LiF. The electronic structures of the materials were examined by the DV‐Xα method. The lithium‐doped α‐Fe2O3 is a promising thermoelectric semiconductor with a thermoelectric power of −411 μV/K, a resistivity of 3 × 10−4 Ωm, and a thermal conductivity of 4 W/m K. The figure of merit is 0.13 × 10−3 at 870 K, which is superior to that of TiO2‐containing Fe2O3 (0.04 × 10−3). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Robust fault detection and isolation for parameter‐dependent LFT systems
Authors: Cai Xuejing , Wu Fen 
Published: May 2009

AbstractIn this paper, we consider robust fault detection and isolation (FDI) problems for faulty linear systems with linear fractional transformation (LFT) parameter dependency and propose an observer‐based solution by using multiobjective optimization techniques. To simplify the design process, a general faulty LFT system will be constructed from the standard LFT description by converting actuator/system component faults into sensor faults first. Then a bank of parameter‐dependent FDI filters will be designed to identify each fault. Each FDI filter will generate a residual signal to track an individual fault with minimum error and to suppress the effects of disturbances, time‐varying parameters and other fault signals. The design of LFT parameter‐dependent FDI filters, as a multiobjective optimization problem, will be formulated in terms of linear matrix inequalities (LMIs) and can be solved efficiently. A numerical example is used to demonstrate the proposed fault detection and isolation approach for LFT systems with different parametric structures. Copyright © 2009 John Wiley & Sons, Ltd.
Data mining density of states spectra for crystal structure classification: An inverse problem approach
Authors: Broderick Scott R. , Aourag Hafid , Rajan Krishna 
Published: May 2009

AbstractThe ability to model the density of states has been a long‐standing problem in condensed matter physics. The classical methods that have been used are based on a variety of approaches, ranging from maximum entropy methods to recursion methods involving high dimensional data. In this work, we classify the crystal structure of an alloy based on the electronic structure, the inverse process of first principles calculations which calculate the electronic structure from crystal structure‐based inputs. Here the electronic structure is represented by the density of states, and the classification of crystal structures is achieved through data mining. In addition to classifying alloys by crystal structure, we can classify alloys based on the degree of tetragonality and stoichiometry using solely the density of states spectra. This work seeks to describe the relationship between crystal and electronic structure based on a quantitative interpretation of the density of states, while discussing how capturing the principal contributions of the density of states suggests future work in modeling the density of states using less computationally expensive data mining techniques. © 2009 Wiley Periodicals, Inc. Statistical Analysis and Data Mining 1: 000‐000, 2009
Materials informatics: An emerging technology for materials development
Authors: LeSar Richard 
Published: May 2009

AbstractThe development of new materials has generally been a trial‐and‐error process, which is often long and costly. Computational materials science has progressed to the point that it is being embraced by materials engineering as a key part of the materials development process. Often referred to as integrated computational materials engineering, this new approach links computation with experiment and data to enhance and accelerate materials development. An important component of this integrated approach is materials informatics, in which advanced mining and analysis techniques are applied to experimental and model‐based data as one step of an information‐based process for understanding and exploring materials behavior. Here, we will discuss how, as bioinformatics does in biology, materials informatics offers a new approach to materials research and development. Copyright © 2009 Wiley Periodicals, Inc., A Wiley Company
Overview of the DVB‐SH specifications
Authors: Kelley Philip 
Published: May 2009

AbstractThis article provides an overview of the DVB‐SH specifications, and the context within which they have been developed. The main DVB‐SH configurations are introduced, with explanations of both the technical and frequency planning considerations that drive choices. Regulatory aspects in the European Union and United States of America are summarized. Then specific DVB‐SH issues are being addressed, involving reception conditions and channel characteristics, combining techniques for satellite and terrestrial signals, and synchronization and local content insertion. Some attention is paid to the reuse of DVB link and application layer features. Finally, a couple of likely service introduction scenarios are suggested. It is claimed that DVB‐SH fulfills the initial requirements of extending the present UHF‐based service offer to other frequencies below 3 GHz with a large area coverage, a reduced total network infrastructure cost and an expansion of the offer in terms of number of TV channels or multimedia services. Copyright © 2009 John Wiley & Sons, Ltd.
No evidence that a common pesticide impairs female mate choice in a freshwater amphipod
Authors: Cothran Rickey D. , Greco Raymond L. , Relyea Rick A. 
Published: May 2009

AbstractSublethal concentrations of pesticides may drastically alter the evolutionary trajectories of populations by interfering with mating behaviors. We used a median lethal concentration (LC50) experiment to test the sensitivity of three amphipod (Hyalella sp.) classes (females, small males, and large males) to five concentrations [10.4, 1.52, 0.16, 0.05, none detected (ND) μg/L] of the most commonly applied pesticide (malathion) in the United States. We then tested the sensitivity of female mate choice to sublethal concentrations (0.55, 0.38, and 0.05 μg/L) of malathion using a dichotomous choice test. Mortality was relatively high at low concentrations for all three amphipod classes with LC50s ranging from 0.06 μg/L in females to 0.19 μg/L in small males. There was overlap in the 95% CI of these estimates across amphipod classes suggesting no class‐specific differences in sensitivity to malathion. We found no evidence that malathion interferes with female choice in this species, suggesting that mating behavior may not always be a good indicator of sublethal pesticide contamination. © 2009 Wiley Periodicals, Inc. Environ Toxicol 2010.
Cardiac lineage selection: integrating biological complexity into computational models
Authors: Foley Ann 
Published: May 2009

AbstractThe emergence of techniques to study developmental processes using systems biology approaches offers exciting possibilities for the develpmental biologist. In particular cardiac lineage selection may be particularly amenable to these types of studies since the heart is the first fully functional organ to form in vertebrates. However there are many technical obstacles that need to be overcome for these studies to proceed. Here we present a brief overview of cardiomyocyte lineage deterimination and discuss how different aspects of this process either benefit from or present unique challenges for the development of systems biology approaches. Copyright © 2009 John Wiley & Sons, Inc.This article is categorized under:

Developmental Biology > Developmental Processes in Health and Disease
Synthesis, Structure and Characterization of Dinuclear Pentacoordinate Molybdenum(V) Complexes with Thiosemicarbazone Ligands
Authors: Vrdoljak Višnja , Milić Dalibor , Cindrić Marina , Matković‐Čalogović Dubravka , Pisk Jana , Marković Marina , Novak Predrag 
Published: May 2009

AbstractNew dinuclear pentacoordinate molybdenum(V) complexes, [Mo2VO3L2] [L = thiosemicarbazonato ligand: C6H4(O)CH:NN:C(S)NHR′ and C10H6(O)CH:NN:C(S)NHR′; R′ = H, CH3, C6H5) were obtained either by oxygen atom abstraction from MoVIO2L with triphenylphosphine or by using [Mo2O3(acac)4] in the reaction with the corresponding ligands H2L. Crystal and molecular structure of [Mo2O3{C6H4(O)CH:NN:C(S)NHC6H5}2]·CH3CN has been determined by the single‐crystal X‐ray diffraction method.
Microwave Synthesis, Crystal Structure and Magnetic Behavior of a Schiff Base Trinuclear Nickel Cluster
Authors: Zhang Shu‐Hua , Tang Ming‐Feng , Ge Cheng‐Min 
Published: May 2009

AbstractThe reaction of Ni(ClO4)2·6H2O with 2‐hydroxybenzaldehyde and an aqueous solution of methylamine in acetonitrile/MeOH under microwave irradiation and controlled temperature/pressure leads to formation of trinuclear cluster [Ni3(mimp)5(CH3CN)]ClO4 (1; mimp = 2‐methyliminomethylphenolate anion) in only 29 min and also results in higher yields in contrast to other synthesis methods. Complex 1 displays dominant ferromagnetic interactions through μ3‐O (oxidophenyl) and μ2‐O (oxidophenyl) binding modes.
Studies of Radii‐Dependent Lanthanide Coordination Behavior with 4‐Acetamidobenzoate and 1,10‐Phenanthroline
Authors: Wang Zhi‐Hong , Fan Jun , Zhang Wei‐Guang 
Published: May 2009

AbstractA series of new lanthanide complexes [Ln(aba)3(Haba)(phen)2(H2O)] [Ln = La, (1), Pr (2), and Nd (3)] and [Ln2(aba)4(phen)2(NO3)2]·2C2H5OH [Ln = Eu (4) and Er (5)] (aba = 4‐acetamidobenzoate; phen = 1,10‐phenanthroline) were synthesized by solvothermal reaction and characterized by single‐crystal X‐ray diffraction analysis, IR spectra, and thermal analysis. These complexes exhibit two typical structure features attributed to the lanthanide contraction effect: complexes 1–3 possess one‐dimensional chain structures linked by intermolecular hydrogen bonds between the mononuclear units, and 4 and 5 have two‐dimensional layer structures, which are formed by intermolecular hydrogen bonds between the dinuclear units. The aba molecules adopt four coordination modes in these complexes. Furthermore, the luminescent properties of complex 4 in the solid state were investigated at room temperature.
Hydrothermal Reduction Synthesis, Structure, and Photoluminescent Properties of Copper(I) Halide and Pseudohalide Complexes
Authors: Yao Hua‐Gang , Zhou Peng , Ji Shou‐Hua , Ji Min , An Yong‐Lin , Ning Gui‐ling 
Published: May 2009

AbstractCopper(I) complexes, [Cu2Cl2(phen)]∞ (1; phen = 1,10‐phenanthroline), [Cu2(SCN)(CN)(phen)2]∞ (2), and [Cu(SCN)(bipy)]∞ (3; bipy = 2,2′‐bipyridine) were synthesized by hydrothermal reduction with tartaric acid as reducing reagent. Compound 1 exhibits μ2‐Cl and μ3‐Cl modes that construct unique Cu3Cl3 six‐membered ring units, which form a one‐dimensional infinite chain structure by sharing common edges. Alternating CN– and SCN– ligands bridge Cu atoms to form an infinite helical chain in compound 2. Compound 3 consists of an infinite split‐stair chain formed by [Cu(bipy)]+ unit joined by SCN– groups. The IR spectra and luminescence and thermal properties of 1 and 3 were investigated at room temperature in the solid state.
Synthesis, Crystal Structure, Thermal, Spectroscopic and Magnetic Properties of a 2D Grid‐like Copper(II) μ‐1,1 Isocyanato Coordination Polymer with Pyrazine Bridges
Authors: Wriedt Mario , Näther Christian 
Published: May 2009

AbstractReaction of copper(II) cyanate with pyrazine leads to the formation of [Cu(NCO)2(pyrazine)]n (1), in which the Cu2+ cations are coordinated by two nitrogen atoms of the pyrazine ligands, as well as by four nitrogen atoms of the cyanate anions within a slightly distorted octahedral coordination. In the crystal structure the Cu2+ cations are connected by the pyrazine ligands into chains which are further linked by the cyanate anions through asymmetric μ‐1,1‐NCO coordination into layers. On heating compound 1 transforms quantitatively to copper(II) cyanate which decompose to elemental copper on further heating. No ligand deficent intermediates are observed. Magnetic measurements reval an antiferromagnetic ordering at lower temperatures mediated by the π‐system of the aromatic pyrazine ligand as well as net ferromagnetic interactions mediated by the μ‐1,1‐NCO bridging cyanato anions. A search in the Cambridge Crystal Structure Database shows that the terminal coordination mode in cyanato complexes as well as their azido and thiocyanato analogs is obviously energetically favored. In addition, a comparison of their symmetric and asymmetric end‐on (μ‐1,1) as well as end‐to‐end (μ‐1,3) bridging modes reveal interesting correlations.
HgII Grid‐Like Metallo‐Supramolecular Coordination Architecture presenting Acetonitrile‐π and Anion‐π Interactions with the Pyrimidine Ring
Authors: Ramírez Juan , Stadler Adrian‐Mihail 
Published: May 2009

AbstractSolid‐state X‐ray crystal structure of the HgII grid‐like complex [Hg414](CF3SO3)8 of the bis‐tridentate ligand 1 obtained by condensation of bis(methylhydrazino)phenylpyrimidine with pyridine‐2‐carboxaldehyde was determined. It confirms the previous structure determined on the basis of 1D and 2D NMR studies. The amplitude of the extension of the ligand as a result of the formation of the grid was found to be of around 15 Å. The distance between the nitrogen atom of a molecule of acetonitrile and the centroid of the closest pyrimidine ring, and the distance between the oxygen atom of a triflate and the centroid of the closest pyrimidine ring are of about 3 Å, thus suggesting acetonitrile‐π, respectively triflate‐π interactions.
An Alternative Synthesis of the Oligoalumosiloxane [Ph2SiO]8[Al(O)OH]4 and its Alcohol Adducts
Authors: Veith Michael , Rammo Andreas , Huch Volker 
Published: May 2009

AbstractThe oligoalumosiloxanes {[Ph2SiO]8[Al(O)OH]4·2,5Et2O·HOtBu} (6) and {[Ph2SiO]8[Al(O)OH]4·2Et2O·2HOiPr} (7) have been obtained from the reaction of diphenylsilanediol with aluminium‐tri‐tert‐butoxide and aluminium‐tri‐iso‐propoxide in ethyl ether with reasonable yields. In a 1:1 molar mixture of toluene and the respective alcohol (iso‐propanol or tert‐butanol), the ethyl ether molecules in {[Ph2SiO]8[Al(O)OH]4·4Et2O}, in 6 or 7 can be completely displaced forming the compounds [Ph2SiO]8[Al(O)OH]4·4HOiPr (8) and [Ph2SiO]8[Al(O)OH]4·nHOtBu (9). Whereas 6, 7 and 8 are crystalline, 9 is obtained as a viscous liquid. An X‐ray structure determination on {[Ph2SiO]8[Al(O)OH]4·3Et2O·HOtBu} reveals different bonding modes of the diethyl ether molecules to the oligoalumosiloxane compared to the tert‐butanol, which forms two hydrogen bonds (one to the OH‐group of the inner Al4(OH)4 cycle and one through the alcohol OH‐group to a Si–O–Al moiety. The alcohol adducts have been characterized in solution through 1H‐, 13C‐ and 29Si‐NMR and show dynamic equilibria between the oligoalumosiloxane [Ph2SiO]8[Al(O)OH]4 and the alcohol molecules.
Using behavioral observations and keeper questionnaires to assess social relationships among captive female African elephants
Authors: Freeman Elizabeth W. , Schulte Bruce A. , Brown Janine L. 
Published: May 2009

AbstractFree‐ranging African elephants are highly social animals that live in a society where age, size, kinship, and disposition all contribute to social rank. Although captive elephant herds are small and largely comprises of unrelated females, dominance hierarchies are common. The goal of this study was to delineate how the behavior of captive female African elephants varies with respect to age and social rank based on a combination of keeper questionnaires and behavioral observations. “Body movements” and “trunk to” behaviors of 33 nonpregnant female African elephants housed at 14 North American zoos were recorded over 8 hr. Keepers at each facility also rated each elephant based on a series of questions about interactions with herdmates. The assessment of social rank based on observations correlated strongly with ranks assigned by keepers via the questionnaires. Observations and questionnaire responses indicated that body weight of the female, and to a lesser extent age, were significantly related to rates and types of “body movements” and that these demographic factors dictate the captive elephant hierarchy, similar to that observed in the wild. Many of the observed “body movements,” such as back away, displace, push, and present, were correlated with keeper questionnaire responses about elephant interactions. However, none of the “trunk to” behaviors were related to age, size, or questionnaire responses even though they occurred frequently. In conclusion, we demonstrated that short‐term behavioral observations and keeper questionnaires provided similar behavioral profiles for female African elephants housed in North American zoos. Zoo Biol 29:140–153, 2010. © 2009 Wiley‐Liss, Inc.