bluuebunny/crossref_metadata_2025_split huggingface dataset:
Facile Fabrication and Magnetic Properties of Macroporous Spinel Microspheres from Layered Double Hydroxide Microsphere Precursor
Authors: Zhang Fazhi , Xie Yaru , Xu Sailong , Zhao Xiaofei , Lei Xiaodong 
Published: May 2010

Abstract
Macroporous CoFe2O4 spinel microspheres have been fabricated by a simple process involving calcination of layered double hydroxide microsphere precursor, which was originally prepared by spray drying with polystyrene as template.
Erratum to “Buy Now and Match Later: Impact of Posterior Price Matching on Profit with Strategic Consumers”
Authors: Lai Guoming , Debo Laurens G. , Sycara Katia 
Published: May 2010

On page 37 of the article “Buy Now and Match Later: Impact of Posterior Price Matching on Profit with Strategic Consumers” by Guoming Lai, Laurens Debo, and Katia Sycara Manufacturing & Service Operations Management, Winter 2010, Vol. 12, No. 1, 33–55) , to the beginning of §3.4 Purchasing Behavior, the following sentence should be added: “Similar to Png (1991), we assume that the consumers will make no purchase if the price is higher than VH and thus the seller will not set the first-period price above VH in our model. Furthermore….” The assumption that p1 ≤ VH was made, but was not stated explicitly in the model set-up section.
Dynamics of seagrass and macroalgal assemblages in Saipan Lagoon, Western Pacific Ocean: disturbances, pollution, and seasonal cycles
Authors: Houk Peter , Camacho Rodney 
Published: May 2010

AbstractDespite a wealth of laboratory experiments describing seagrass growth and competitive interactions with macroalgae under varying nutrient concentrations, there is limited information available from field studies conducted in complex natural environments. We examined ecological change over time in the Saipan Lagoon, Western Pacific Ocean. Here, seagrass (Halodule uninervis) canopy cover was quantified monthly at relatively small spatial scales over a 3-year period. Where watershed size and human population were low, there was a significant relationship with seasonal environmental cycles; cooler temperatures correlated with increased drift, red algal abundance and freshwater input increased green algae. Following cyclical macroalgal overgrowth, however, seagrass again became the dominant canopy. Conversely, in the presence of high human population and urbanization, seasonal cycles were absent and a seagrass-to-macroalgal transition was evident. Adjacent to a large watershed with moderate pollution, significant ties were found between seagrass emergence and winter-time disturbance events (large swells), as detached macroalgae that formed during summer months were removed annually. In summary, seagrass systems associated with Saipan Lagoon appear to be hierarchically controlled, following: 1) disturbances, 2) land-based pollution, and 3) seasonal environmental cycles.
Salinity tolerance of Rhizophora mucronata Lam. from Gujarat coasts of India
Authors: Patel Neha T. , Yadav Dipak R. , Ghosh Dilipkumar , Pandey Amar N. 
Published: May 2010

Abstract
Greenhouse experiments were conducted to assess the effects of soil salinity on germination, growth, water status, proline content and mineral accumulation of seedlings of Rhizophora mucronata (Rhizophoraceae). NaCl was added to the soil and salinity was maintained at 0.2, 2.5, 5.1, 7.7, 10.3, 12.6, 15.4, 17.9, 20.5, 23.0 and 25.6 psu. This plant is highly salt tolerant at the germination stage. Growth of seedlings was significantly promoted by low salinity and optimum growth was obtained at 20.5 psu. Moreover, higher salinities inhibited plant growth. Water potential of tissues became significantly more negative with increase in salinity. Proline content in tissues significantly increased as salinity increased. The concentration of Na in tissues increased, whereas K, Ca, N and P content decreased with increase in salinity. We discuss changes in tissues and whole-plant accumulation patterns of other nutrients, as well as possible mechanisms for avoidance of Na toxicity in this plant in response to salinity.
Mechanical Conditioning of Superelastic Nitinol Wire for Improved Fatigue Resistance
Authors: Schaffer Jeremy E. 
Published: May 2010

Abstract
Metallic wire used in medical devices contains small defects that must be accounted for in design to guard against failure. Sites of probable failure are often constituent inclusion particles, pores, or surface defects that behave as crack-like, stress concentrators. The aim of this research is to examine the effects of mechanical overload conditioning applied to medical-grade nitinol wire on fatigue performance. A mechanical overload conditioning treatment comprising a single axial tensile strain cycle of 11.5 % was applied at room temperature (300 K) to nominally Ti 50.9 at. % Ni wires with active Af 280 K. The conditioning strain cycle was applied to both plain wire samples with only process and melt-intrinsic defects and to samples which were milled by focused ion beam to produce a transverse 10×0.5×3 μm notch. Transmission electron microscopy was used to probe the root of the milled notch before and after overload conditioning in order to ascertain microstructural parameters responsible for property changes. Evidence of a plasticity-locked, mixed-phase, microstructure at the sharp defect root was found after conditioning. Samples were loaded in a rotary beam fatigue apparatus and cycled in air at 60 s−1 to a maximum of 109 cycles. The fatigue strain limit was increased by more than 20 % at 107 cycles in the conditioned versus non-conditioned plain wire.
Regelung von rotierenden Blutpumpen zur Linksherzunterstützung
Authors: Arndt Andreas , Nüsser Peter , Lampe Bernhard P. 
Published: May 2010

Zusammenfassung
Es wird ein physiologischer Regelalgorithmus für ein kontinuierlich förderndes Herzunterstützungssystem vorgestellt. Die Regelung erfolgt auf der Basis der vom System INCOR gelieferten Messwerte des Differenzdruckes. Dabei wird die Pulsatilität des Differenzdruckes auf einen Sollwert geregelt. Die Vorgabe des Sollwertes erfolgt automatisch durch Identifikation und Einstellung eines der klinischen Indikation entsprechenden Arbeitspunktes.
Intraoperative Navigation bei Bypassoperationen am offenen Herzen
Authors: Dietmayer Klaus , Hartung Christine , Quester Claudia , Hoffmann Martin , Friedl Reinhard 
Published: May 2010

Zusammenfassung
Bypassoperationen am offenen Herzen werden als Standardtherapie bei fortgeschrittener koronarer Herzkrankheit durchgeführt. Ziel eines solchen Eingriffes ist es, Engstellen der Herzkranzgefäße mit Gefäßtransplantaten zu überbrücken. Eine der Herausforderungen während der Operation ist die optimale Positionierung des Bypasses auf dem erkrankten Gefäß. Um den Chirurgen bei dieser Aufgabe zu unterstützen, wurden im Rahmen des Cardio-Pointer Projekts Verfahren für computergestützte Bypasschirurgie am offenen Herzen entwickelt, die die intraoperative Navigation mit einem Zeigeinstrument (Cardio-Pointer) zu einer präoperativ geplanten optimalen Bypassstelle sowohl am schlagenden als auch am stillgelegten Herzen ermöglichen. Das entwickelte Gesamtsystem wurde an zwölf Patienten im Rahmen einer klinischen Studie evaluiert.
Adaptive Patientenunterstützung für Rehabilitationsroboter
Authors: Duschau-Wicke Alexander , Morger André , Vallery Heike , Riener Robert 
Published: May 2010

Zusammenfassung
Rehabilitationsroboter unterstützen die Rehabilitation von Patienten mit Bewegungsstörungen aufgrund von Schädigungen des Nervensystems. Neu entwickelte, patientenkooperative Regelungsansätze sollen es diesen Robotern ermöglichen, individuell an die Patienten angepasste, effektivere Trainingseinheiten durchzuführen, als dies bislang möglich war. Dieser Beitrag beschreibt zwei Ansätze zur automatischen Anpassung der Roboterunterstützung: Die iterativ lernende Vorsteuerung ermöglicht die Unterstützung von Bewegungen mit definiertem zeitlichem Ablauf. Das iterativ lernende, konservative Kraftfeld ermöglicht die Unterstützung von Bewegungen mit freiem zeitlichem Ablauf. Das Verhalten beider Verfahren wird an einer Beispielanwendung mit dem Gang-Rehabilitationsroboter Lokomat demonstriert.
Automatisierung und Fehlerdiagnose bei der extrakorporalen Membranoxygenierung
Authors: Walter Marian , Stollenwerk André , Wartzek Tobias , Arens Jutta , Kopp Rüdiger , Leonhardt Steffen 
Published: May 2010

Zusammenfassung
Die Extrakorporale Membranoxygenierung ist eine der letzten Therapieoptionen für schwere Fälle eines akuten Lungenversagens. Hierzu wird Blut in einem externen Kreislauf ähnlich einer Herz-Lungen-Maschine durch einen Oxygenator gepumpt. In diesem findet ein zusätzlicher Gasaustausch statt. Im Gegensatz zum Einsatz im Operationssaal wird die länger andauernde Therapie auf der Intensivstation in der Regel nicht kontinuierlich durch einen Kardiotechniker überwacht. Die in diesem Beitrag vorgestellten Konzepte für Automatisierung und Fehlerdiagnose sind ein wichtiger Schritt hin zu einem sicheren und zuverlässigen teil-autonomen Betrieb eines Systems, das sich den individuellen Bedürfnissen des Patienten kontinuierlich anpasst.
Development of gamma spectrometric method for the determination of thorium in phosphoric acid solution
Authors: Mirashi N. N. , Chaudhury Satyajeet , Aggarwal S. K. 
Published: May 2010

Abstract
Gamma spectrometric determination of thorium in sintered thoria dissolved in strong phosphoric acid was studied using a high purity germanium (HPGe) detector. 232Th was determined using the highly abundant (27%) gamma ray (911.4 keV) emitted by its daughter 228Ac. The count rates in peak regions were plotted against the amount of thorium present in thorium nitrate working standard solution to obtain a calibration curve and the extent of thoria dissolved in 88% phosphoric acid was determined. Further studies on determination of thorium were carried out using thorium phosphate solutions, instead of using thorium nitrate working standard solutions. The solution of thorium phosphate obtained after quantitative dissolution of thoria in 88% phosphoric acid was also found to give a linear calibration curve at 911.4 keV. Using the calibration curves, expected count rates for thorium in sintered thoria dissolved in 88% phosphoric acid were calculated and were in good agreement (±3%) with the observed count rates.
An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
Authors: Dreuw Andreas , Plötner Jürgen , Wormit Michael , Head-Gordon Martin , Dutoi Anthony Dean 
Published: May 2010

Abstract
Time-dependent density functional theory is one of the most widely used methods for the calculation of excited states of large molecules. However, it exhibits substantial problems with charge-transfer excited states when conventional exchange-correlation functionals are employed. Here, we introduce an additive long-range potential that can, in principle, be directly employed with any existing local, GGA or hybrid-functional, without re-fitting of the original functionals. The additive potential shifts the excitation energies to higher values and corrects for the wrong asymptotic behavior of their potential energy surfaces with respect to charge-separating coordinates. First examples of its successful application are shown.
Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods
Authors: Görling Andreas , Ipatov Andrey , Götz Andreas W. , Heßelmann Andreas 
Published: May 2010

Abstract
Kohn-Sham methods with orbital-dependent exchange-correlation functionals, in particular exact-exchange methods, are discussed. The numerical stability of optimized-effective-potential methods to construct the exchange-correlation potential in the case of orbital-dependent energy functionals is considered. A numerically stable exact-exchange Kohn-Sham method is briefly presented. A new ansatz for time-dependent density-functional methods in the response regime is considered and an exact-exchange time-dependent density-functional method based on it is discussed and it is demonstrated that this methods is able to treat qualitatively correctly charge-transfer excitations.
Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
Authors: Hättig Christof , Yang Jun 
Published: May 2010

Abstract
The derivation of coupled-cluster response theory for explicitly correlated wavefunctions with terms linear in the interelectronic distance r
12 (CC-R12) or a function f
12 thereof (CC-F12) is reviewed and an implementation at the CCSD(R12) and CCSD(F12) for excitation energies and the linear, quadratic and cubic reponse functions is reported for ansätze 1 and 2. We discuss the results of first applications for vertical excitation energies, excited state equilibrium structures and vibrational frequencies, polarizabilities and first and second hyperpolarizabilities with focus on present limitations and future prospects of the approach. We show in particular that the standard choice of the geminal functions and wavefunction expansion can in certain cases lead to a bias towards the unperturbed ground state and how this can be avoided by extending the geminal space. If taken care of this, in particular CCSD(F12)/ansatz 2 shows for the potential energy curves of excited states and for optical properties a similar enhanced basis set convergence of the correlation contribution due to connected double excitations as for ground state energies. For diffuse excited states and hyperpolarizbilities the correlation contribution converges with CCSD(F12)/ansatz 2 often faster than orbital relaxation contributions. The convergence of the latter can be improved by allowing single excitations into a space spanned by a complementary auxiliary basis set.
A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria
Authors: Doser Bernd , Zienau Jan , Clin Lucien , Lambrecht Daniel S. , Ochsenfeld Christian 
Published: May 2010

Abstract
A brief review of our linear-scaling method for atomic-orbital (AO) second-order Møller-Plesset perturbation theory (MP2) is given. The key feature of our method is the rigorous preselection of numerically significant four-center two-electron integrals based on multipole-based integral estimates (MBIE) that do not only account for the exponential coupling between the Gaussian-type basis functions forming charge distributions, but also for the 1/R coupling between the charge distributions. This coupling turns for the required integral products in AO-MP2 into at least a 1/R4 or even a 1/R6 decay behavior. Using MBIE we attain linear scaling, which is illustrated for DNA fragments with up to 1052 atoms and 10 674 basis functions as computed on a single processor. The largest molecule calculated in our present work at the scaled-opposite spin (SOS-) AO-MP2 level is an RNA system comprising 1664 atoms and 19 182 basis functions. Furthermore, we present results for the use of Cholesky-decomposed pseudo-density matrices in Laplace-based MP2, that offers the advantage of exploiting occupied/virtual blocking both with and without auxiliary basis sets.
A Quasirelativistic Two-component Density Functional and Hartree-Fock Program
Authors: Wüllen Christoph van 
Published: May 2010

Abstract
This work describes the implementation of an efficient two-component quasirelativistic density functional and Hartree-Fock program. The fact that the basis functions are real can be exploited if a special internal representation of operators and density matrices is used. This also leads to a considerable reduction of the effort in the closed shell case. While in most applications to open shell molecules, the noncollinear approach to define a relativistic spin density is preferable, the collinear approach finds its application in the calculation of magnetic anisotropy energies. Linear algebra steps in the SCF procedure have a higher relative weight compared to the nonrelativistic case, therefore some care was necessary to make them fast when parallelizing the code. The quasirelativistic Hamiltonians that have been implemented are the ´zeroth-order regular approximation´ (ZORA) Hamiltonian, the Douglas-Kroll-Hess Hamiltonian up to the sixth order, together with an accurate approximation to treat the picture change effect of the electron interaction, and effective core potential (ECP) matrix elements. Geometry gradients are available for the ZORA and ECP methods.
Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
Authors: Usvyat Denis , Maschio Lorenzo , Pisani Cesare , Schütz Martin 
Published: May 2010

Abstract
This article reviews the periodic LMP2 method and its implementation in the CRYSCOR code. The main steps of the LMP2 calculations and the techniques employed are briefly described. Illustrative single-point calculations for three TiO2 polymorphs: rutile, anatase and brookite in their experimental geometry are performed. It is shown that the method scales linearly with respect to the number of atoms per unit cell, and can be applied to relatively complex periodic systems. The LMP2 method in contrast to DFT positions rutile slightly lower in the energy than anatase. Brookite is found to be the most stable. However, since the energy differences are relatively small, a further investigation of the influence of the domain-sizes, geometry, zero-point vibrations, etc. on the relative stability of these systems is required.
Orbital-dependent Representation of Correlation Energy Functional
Authors: Jiang H. , Engel E. 
Published: May 2010

Abstract
Exchange-correlation energy functionals depending on the Kohn-Sham orbitals and eigenvalues resolve some of the well-known deficiencies of the local density and generalized gradient approximations. Such functionals can be derived in first-principles fashion by use of standard many-body techniques, if the Kohn-Sham Hamiltonian is utilized as non-interacting reference Hamiltonian. In this way one can establish an exact relation for the exchange-correlation functional, which opens several routes for the derivation of approximate functionals. Straightforward expansion in powers of the electron-electron coupling constant gives, to first order, the exact exchange of density functional theory and, to second order, a correlation functional which has the same structure as the second order Møller-Plesset term. This simplest first-principles correlation functional reproduces both the shell structure in the exact correlation potential and dispersion forces. On the other hand, it overestimates all correlation effects and is variationally instable for systems with a very small HOMO-LUMO gap. Both deficiences can be resolved by partial resummation of the Kohn-Sham perturbation expansion. In this contribution two such resummations are discussed, a minimum form designed to address the variational instability at no computational cost (based on the Epstein-Nesbet diagrams) and a more systematic variant (based on the ring diagrams).
Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods
Authors: Goll Erich , Werner Hans-Joachim , Stoll Hermann 
Published: May 2010

Abstract
A review is given on recent work with range-separated hybrid density-functional approaches, using accurate wavefunction-based ab initio methods for the treatment of the long-range inter-electronic interaction. It is shown that in many cases results can be improved with respect to the borderline methods, since the hybrid approach is less basis-set dependent than in the pure ab initio case, and deficiencies of pure DFT for weak interactions are efficiently removed. However, there is still need for improvement of currently available short-range density functionals.
Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)
Authors: Werner Hans-Joachim , Knizia Gerald , Adler Thomas B. , Marchetti Oliver 
Published: May 2010

Abstract
The recently developed explicitly correlated MP2-F12 and CCSD(T)-F12x (x = a,b) methods are reviewed. The explicit correlation treatment leads to a dramatic improvement of the basis set convergence. Extensive benchmarks for reaction energies, atomization energies, electron affinities, ionization potentials, equilibrium structures, vibrational frequencies, and intermolecular interaction energies are presented which show that for many molecular properties the intrinsic accuracy of the CCSD(T) method is already reached with double-zeta (VDZ-F12) basis sets, while triple-zeta (VTZ-F12) basis sets yield results that are very close to the complete basis set limit. The steep scaling of the MP2-F12 method with molecular size can be reduced by local approximations. This has made it possible to carry out MP2-F12 calculations for molecules with up to 100 atoms. The errors caused bjavascript:filterformular(´3´)y the local domain approximation are largely removed by the explicitly correlated terms, which account for the neglected configurations in an approximate way. Extensions to LCCSD(T)-F12 are discussed and preliminary results for LCCSD-F12 are presented.
Fully Automated Implementation of the Incremental Scheme for Correlation Energies
Authors: Friedrich Joachim , Hanrath Michael , Dolg Michael 
Published: May 2010

Abstract
The applicability and performance of a fully automated implementation of the incremental scheme for the evaluation of correlation contributions in wavefunction-based quantum chemical calculations on large molecules is briefly reviewed and a typical example from organic chemistry is discussed in more detail. The accuracy of relative energies is analyzed for various water hexamers at the CCSD(T)/aug-cc-pVDZ level. Furthermore the accuracy of the potential energy surface of octane is analyzed at the CCSD level of theory. Finally, CCSD(T)/aug-cc-pVTZ calculations with 1656 basis functions in C1 symmetry are reported for (H2O)18, where a full calculation is infeasible within reasonable time.
On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Becke’s B05 Model
Authors: Kaupp Martin , Arbuznikov Alexei , Bahmann Hilke 
Published: May 2010

Abstract
Recent work in the field of occupied-orbital dependent (OOD) exchange-correlation functionals in density functional theory is reviewed. The main emphasis is put on the development of so-called local hybrid functionals, and on the nontrivial self-consistent implementation of complex OOD functionals. Local hybrids employ a so-called local mixing function (LMF) to govern their position-dependent exact-exchange admixture. Recently proposed LMFs have provided local hybrids of remarkable accuracy in the computation of thermochemical data and classical reaction barriers, and with good performance for some magnetic-resonance parameters. These local hybrids mix only local and exact exchange and exhibit very few semi-empirical parameters. Further refinement and the efficient implementation of local hybrids offers the prospect of a new level of accuracy in Kohn-Sham density functional calculations. Two levels of the self-consistent implementation of OOD functional are discussed: one may either stop after the derivation of the functional derivatives with respect to the orbitals (FDOs), leading to nonlocal potentials. This is discussed for local hybrids and for general OOD functionals up to and including the complicated B05 real-space model of nondynamical correlation. Alternatively, one may append an additional transformation to local and multiplicative potentials based on the optimized effective potential (OEP) approach or of approximations to the OEP. Numerical results for various properties are reviewed briefly, ranging from nonself-consistent energies via FDO-based calculations to OEP-transformed potentials.