Results 401  450 of 3450  
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Koenig Steven P   2012
Membranes act as selective barriers and play an important role in processes such as cellular compartmentalization and industrialscale chemical and gas purification. The ideal membrane should be as thin as possible to maximize flux, mechanically robust to prevent fracture, and have welldefined pore sizes to increase selectivity. Graphene is an ...


Busuladžić M   2012
We theoretically investigate highorder abovethreshold ionization (HATI) of heteronuclear diatomic molecules applying the molecular strongfield approximation which includes dressing of the molecular bound state. We consider HATI of nitrogen monoxide molecules, which are characterized by the π symmetry of their highest occupied molecular orbital. We show that the HATI spectra ...


Chihara Yasuhiro   2012
Abstract Conclusions: Inferior vestibular neuritis (IVN) is a relatively minor subtype of vestibular neuritis (VN) and its clinical characteristics are unique. Objectives: To clarify clinical characteristics of IVN in comparison with conventional VN. Methods: This was a retrospective case series review. Caloric responses and cervical vestibular evoked myogenic potential (cVEMP) ...


Namasivayam Vigneshwaran   2012
The selection of active compounds for chemical optimization efforts typically requires the consideration of multiple properties beyond potency. Herein we introduce a multiobjective particle swarm optimization approach to automatically extract compound subsets from large data sets that reveal structureactivity relationship (SAR) information and display physicochemical property distributions that are indicative ...


Deguchi Kazuhiko   2012
Quasicrystals are metallic alloys that possess longrange, aperiodic structures with diffraction symmetries forbidden to conventional crystals. Since the discovery of quasicrystals by Schechtman et al. in 1984, there has been considerable progress in resolving their geometric structure. For example, it is well known that the golden ratio of mathematics and art ...


Cerioni Alessandro   2012
We present an explicit solver of the threedimensional screened and unscreened Poisson's equation, which combines accuracy, computational efficiency, and versatility. The solver, based on a mixed planewave/interpolating scaling function representation, can deal with any kind of periodicity (along one, two, or three spatial axes) as well as with fully isolated ...


BeltranVillegas Daniel J   2012
The crystallization dynamics of a colloidal cluster is modeled using a lowdimensional Smoluchowski equation. Diffusion mapping shows that two order parameters are required to describe the dynamics. Using order parameters as metrics for condensation and crystallinity, free energy, and diffusivity landscapes are extracted from Brownian dynamics simulations using Bayesian inference. ...


Jakubec Pavol   2012
Total syntheses of three structurally complex marine natural products manzamine A, ircinol A, ircinal A are reported. The route pivoted on the construction of a late stage protecting groupfree pentacyclic enol triflate coupling partner, from which all three family members were divergently accessed via palladium catalyzed reactions. The rapid synthesis ...


Yang Jerry Zhijian   2012
In nonequilibrium molecular dynamics simulations, continuum mechanics quantities can be computed from the position and momentum of the particles based on the classical IrvingKirkwood formalism. For practical purposes, the implementations of IrvingKirkwood formulas often involve a spatial averaging using a smooth kernel function. The resulting formula for the stress has ...


Structural optimization of molecular clusters with density functional theory combined with basin ...
Do Hainam   2012
Identifying the energy minima of molecular clusters is a challenging problem. Traditionally, search algorithms such as simulated annealing, genetic algorithms, or basin hopping are usually used in conjunction with empirical force fields. We have implemented a basin hopping search algorithm combined with density functional theory to enable the optimization of ...


Kiran B   2012
Using globalminima search methods based on the density functional theory calculations of (AlH(3))(n) (n = 18) clusters, we show that the growth pattern of alanes for n ≥ 4 is dominated by structures containing hexacoordinated Al atoms. This is in contrast to the earlier studies where either linear or ring ...


Seyednejad Hajar   2012
The aim of this study was to fabricate nanofibrous scaffolds based on blends of a hydroxyl functionalized polyester (poly(hydroxymethylglycolidecoεcaprolactone), pHMGCL) and poly(εcaprolactone) (PCL), loaded with bovine serum albumin (BSA) as a protein stabilizer and vascular endothelial growth factor (VEGF) as a potent angiogenic factor by means of a coaxial electrospinning ...


Chang ChihMing   2012
Abstract Conclusion: The agerelated changes in ocular vestibularevoked myogenic potentials (oVEMPs) elicited by galvanic vestibular stimulation (GVS) and boneconducted vibration (BCV) might be attributed to the morphological degeneration of the vestibular system. Objective: This study employed GVS and BCV modes for eliciting oVEMPs in healthy subjects to explore the effect ...


Ramírez R   2012
The phase diagram of ice Ih, II, and III is studied by a quasiharmonic approximation. The results of this approach are compared to phase diagrams previously derived by thermodynamic integration using path integral and classical simulations, as well as to experimental data. The studied models are based on both flexible ...


Bodrenko I V   2012
We present an extension of the chargedipole model for the description of periodic systems. This periodic chargedipole electrostatic model (PCDEM) allows one to describe the linear response of periodic structures in terms of charge and dipoletype Gaussian basis functions. The longrange electrostatic interaction is efficiently described by means of the ...


Ungru J   2012
Fifteen obese ponies were used in a body weight (BW) reduction programme (BWRP, daily energy intake: 7.08.4 MJ/100 kg BW). A frequently sampled intravenous glucose tolerance test was used to assess insulin sensitivity. Subcutaneous adipose tissue biopsies of the tail head were obtained for mRNA gene expression profiles of adiponectin, ...


McCaffery Anthony J   2012
Statetostate, collisioninduced, energy transfer is followed to equilibrium through sequences of collision cycles in gas ensembles containing vibrationally excited oxygen molecules (v = 8 and 1) in several different atomic and molecular bath gases. Quantum state distributions for each of the constituent species are available at each stage of the ...


Gunduz Bulent   2012
Abstract Conclusion: Vibrant Soundbridge (VSB) application to the middle ear windows yields better functional outcomes than conventional hearing aids. However, speech discrimination scores obtained with VSB and conventional hearing aids are similar. Objective: To assess audiological outcomes of round and oval window applications of VSB in comparison with conventional hearing ...


Wang HsunMo   2012
Abstract Conclusion: The percentage of the unilateral weakness of the caloric response also reflects the clinical progress of Meniere's disease (MD), including clinical hearing loss. Objective: To evaluate the relationship between hearing status and vestibular function in patients with MD. Methods: Seventynine patients with unilateral definite MD underwent bithermal air ...


Moore Katharine W   2012
The broad success of optimally controlling quantum systems with external fields has been attributed to the favorable topology of the underlying control landscape, where the landscape is the physical observable as a function of the controls. The control landscape can be shown to contain no suboptimal trapping extrema upon satisfaction ...


Kežić Bernarda   2012
Aqueous acetone mixtures represent a good example of perfectly miscible liquids in reality, and that hard to mix in silico. This is related to a key problem in molecular simulations, which is to distinguish between strongly microsegregated mixtures from phaseseparated ones. The KirkwoodBuff integrals of in silico aqueous mixtures are ...


Maesato Mitsuhiko   2012
We report the first observation of spinflopinduced sharp positive magnetoresistance as large as 100% and nonvolatile magnetoresistive memory in a πd hybrid molecular conductor, (DIETSe)(2)FeCl(4) [DIETSe = diiode(ethylenedithio)tetraselenafulvalene]. The unprecedented magnetotransport phenomena are originating from the coexistence of the spin density wave (SDW) of the quasionedimensional (Q1D) π electrons and ...


Sedlmeier Felix   2012
The temperaturedependent solvation of hydrophobic solutes in water is investigated by largescale molecular dynamics simulations. A simultaneous fit of solvation free energies for spheres and cylinders with radii up to R = 2 nm yields a negative Tolman length on the order of 1 Å at room temperature, equivalent to ...


Cao Qian   2012
Intermolecular complexes of phenol with xenon and nitrogen are studied by infrared absorption spectroscopy in a neon matrix and by quantum chemistry calculations. The π complex is theoretically the most stable 1:1 phenol⋅⋅⋅Xe structure, but it has no characteristic shifts in the calculated vibrational spectrum, which complicates its experimental characterization. ...


Verma Prakash   2012
The concept of a "consistent," KohnSham (KS) density functional theory (DFT) is discussed, where the functional is able to provide good total energies and its selfconsistent potential is such that the KS eigenvalues correspond to accurate approximations to the principal ionization potentials for the molecule. Today, none of the vast ...


Oliveira R C de M   2012
In this work, a chemical model for the camphene ozonolysis, leading to carbonyl final products, is proposed and discussed on the basis of the thermochemical properties and kinetic data obtained at density functional theory levels of calculation. The mechanism is initiated by the electrophilic attack of ozone to the double ...


Cawkwell M J   2012
BornOppenheimer molecular dynamics simulations with longterm conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low prefactor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended ...


Riazi Kermani Farhad   2012
A new approach for thin film microextraction (TFME) with mixedphase sorptive coating is presented. Carboxen/polydimethylsiloxane (CAR/PDMS) and polydimethylsiloxane/divinylbenzene (PDMS/DVB) TFME samplers were prepared using spin coating and glass wool fabric mesh as substrate. The samplers were easily tailored in size and shape by cutting tools. Good durability and flatshape stability ...


Siednienko Jakub   2012
Tolllike receptors (TLRs) sense pathogenassociated molecules and respond by inducing cytokines and type I interferon. Here we show that genetic ablation of the E3 ubiquitin ligase Pellino3 augmented the expression of type I interferon but not of proinflammatory cytokines in response to TLR3 activation. Pellino3deficient mice had greater resistance against ...


Chwee T S   2012
The adsorption energies and changes in surface work functions for benzene on unreconstructed Cu(111), Ag (111), and Au (111) at low coverages have been studied within the framework of dispersion corrected KohnSham density functional theory. Corrections to account for long range dispersive effects between the adsorbate and metal substrate were ...


Mazzola Guglielmo   2012
The adiabatic approximation, typically assumed when performing standard BornOppenheimer (BO) molecular dynamics, can become unreliable at finite temperature, and specifically when the temperature is larger than the electronic energy gap between the ground state and the lowlying excited states. In this regime, relevant for many important chemical processes, the nonadiabatic ...


Hio Sachiko   2012
Abstract Conclusions: This study showed that patients with acoustic tumor (AT) with hearing loss in the contralateral side had severe mood disturbances. It is important for physicians to provide patients who have better hearing in the tumor side with adequate information regarding the possibility of profound bilateral hearing loss and ...


Yuan Wei   2012
Electrospinning provides a versatile method for generating fibrous materials from a large variety of substances, including polymers, composites, proteins and nano/micro colloids. In particular, the incorporation of nano/micro particles with polymeric materials is beneficial to many of electrospun fibers with multiple functionalities. This report evaluates the spinnability of a polymer ...


Mosbech Anna   2012
Ubiquitinmediated processes orchestrate critical DNAdamage signaling and repair pathways. We identify human DVC1 (C1orf124; Spartan) as a cell cycleregulated anaphasepromoting complex (APC) substrate that accumulates at stalled replication forks. DVC1 recruitment to sites of replication stress requires its ubiquitinbinding UBZ domain and PCNAbinding PIP box motif but is independent of ...


Egorov S A   2012
In this work, twodimensional latticebased selfconsistent field theory is used to study the free energy cost associated with the insertion of a nanoparticle into a polymer brush. The nanoparticle is modeled as a cylinder and the selfconsistent field equations are formulated on a cylindrical lattice. The use of twodimensional formalism ...


Liu Xiao Hua   2012
In lithiumion batteries, the electrochemical reaction between the electrodes and lithium is a critical process that controls the capacity, cyclability and reliability of the battery. Despite intensive study, the atomistic mechanism of the electrochemical reactions occurring in these solidstate electrodes remains unclear. Here, we show that in situ transmission electron ...


Carlsson PerInge   2012
Abstract Conclusion: The most common mutation in the Swedish population was Connexin 26 (C×26) 35delG, which indicates that the percentage of Swedish persons with C×26 mutations and polymorphisms in the GJB2 gene among nonsyndromic hearingimpaired (HI) persons is comparable to the rest of Europe. The results strongly support a Swedish ...


Putsche Bernhard   2012
The interaction of potassium with mica(001) and its influence on the subsequent film growth of parahexaphenyl (6P) was studied by Auger electron spectroscopy, thermal desorption spectroscopy, and atomic force microscopy (AFM). Freshly cleaved mica is covered with 0.5 monolayer (ML) of potassium. By intentional potassium deposition in ultrahigh vacuum a ...


Bissett Mark Alexander   2012
We investigate the effect of mechanical strain on graphene synthesized by chemical vapor deposition (CVD) transferred onto flexible polymer substrates by observing the change in the Raman spectrum and then compare this to the behavior of exfoliated graphene. Previous studies into the effect of strain on graphene have focused on ...


Plant Darren   2012
ABSTRACT: INTRODUCTION: In many European countries, restrictions exist around the prescription of antitumour necrosis factor (antiTNF) treatments for rheumatoid arthritis (RA). Eligibility and response to treatment is assessed using the disease activity score 28 (DAS28) algorithm, which incorporates one of two inflammatory markers, erythrocyte sedimentation rate (ESR) or Creactive protein ...


Sun YangKook   2012
Nickelrich layered lithium transitionmetal oxides, LiNi(1x)M(x)O(2) (M = transition metal), have been under intense investigation as highenergy cathode materials for rechargeable lithium batteries because of their high specific capacity and relatively low cost. However, the commercial deployment of nickelrich oxides has been severely hindered by their intrinsic poor thermal stability at the ...


Šulc Petr   2012
We introduce a sequencedependent parametrization for a coarsegrained DNA model [T. E. Ouldridge, A. A. Louis, and J. P. K. Doye, J. Chem. Phys. 134, 085101 (2011)] originally designed to reproduce the properties of DNA molecules with average sequences. The new parametrization introduces sequencedependent stacking and basepairing interaction strengths chosen ...


Bauer Felix   2012
Silk fibers are well known for their mechanical properties such as strength and toughness and their lightweight, making them an interesting material for a variety of applications. Silk mechanics mainly rely on the secondary structure of the underlying proteins. Lacewing egg stalk silk proteins obtain a crossbeta structure with individual ...


Filatov Michael   2012
The dependence of the nuclear quadrupole coupling constants (NQCC) on the interaction between electrons and a nucleus of finite size is theoretically analyzed. A deviation of the ratio of the NQCCs obtained from two different isotopomers of a molecule from the ratio of the corresponding bare nuclear electric quadrupole moments, ...


Fukuda Ryoichi   2012
The electronic excited states and optical absorption spectrum of C(60) fullerene below 6.2 eV (200 nm) were calculated using the ab initio manybody wavefunction theory of cluster expansion method: the symmetryadapted clusterconfiguration interaction method. Not only optically allowed states but also optically forbidden states were calculated for studying the observed ...


Helmiö Päivi   2012
Abstract Conclusion: The WHO surgical checklist is well suited to otorhinolaryngologyhead and neck surgery (ORLHNS) and the users are satisfied with its content. Objectives: Use of the checklist will improve safety in operating rooms (ORs). The checklist has been taken into use in ORLHNS, and preliminary experiences are promising. However, ...


Chatterjee Avik P   2012
The impact of particle clustering and correlation upon the percolation behavior of polydisperse cylinders with finite hard core diameter is examined within an analogy to a lattice percolation problem. Percolation thresholds and percolation and backbone probabilities are explored as functions of the degree of clustering and extent of correlation among ...


Hukkerikar Amol Shivajirao   2012
The aim of this work is to develop groupcontribution+ (GC+) method (combined groupcontribution (GC) method and atom connectivity index (CI) method) based property models to provide reliable estimations of environmentrelated properties of organic chemicals together with uncertainties of estimated property values. For this purpose, a systematic methodology for property modeling ...


Molenaar Jan J   2012
LIN28B regulates developmental processes by modulating microRNAs (miRNAs) of the let7 family. A role for LIN28B in cancer has been proposed but has not been established in vivo. Here, we report that LIN28B showed genomic aberrations and extensive overexpression in highrisk neuroblastoma compared to several other tumor entities and normal ...


Raudino Antonio   2012
A simple hydrodynamic model has been developed to explain the experimentally observed chirality selection in stirred solutions of selfassembling achiral dyes. Selection depends on the stirring direction: the dichroic signal reverses its shape in clockwise or anticlockwise rotations. Our model investigates the possible role of the liquidsolid interface in nucleating, ...


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