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Coherent dynamics of meta-toluidine investigated by quasielastic neutron scattering (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-09

Beschreibung: Antonio Faraone, Kunlun Hong, Larry R. Kneller, Michael Ohl, and John R. D. Copley The coherent dynamics of a typical fragile glass former, meta-toluidine, was investigated at the molecular level using quasielastic neutron scattering, with time-of-flight and neutron spin echo spectrometers. It is well known that the static structure factor of meta-toluidine shows a prepeak origina ... [J. Chem. Phys. 136, 104502 (2012)] published Thu Mar 8, 2012.

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Thema: Chemie und Pharmazie , Physik

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Icosahedral to double-icosahedral shape transition of copper clusters (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-09

Beschreibung: Minglong Jiang, Qun Zeng, Tingting Zhang, Mingli Yang, and Koblar Alan Jackson The lowest-energy isomers of Cu clusters for N = 2030 are identified using an unbiased search algorithm and density functional theory calculations. The low-energy structures over this size range are dominated by those based on a 13-atom icosahedral (I) core and a 19-atom double icosahedron (DI) core ... [J. Chem. Phys. 136, 104501 (2012)] published Thu Mar 8, 2012.

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Local structures in ionic liquids probed and characterized by microscopic thermal diffusion monitored with picosecond time-resolved Raman spectroscopy (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-09

Beschreibung: Kyousuke Yoshida, Koichi Iwata, Yoshio Nishiyama, Yoshifumi Kimura, and Hiro-o Hamaguchi Vibrational cooling rate of the first excited singlet (S) state of trans-stilbene and bulk thermal diffusivity are measured for seven room temperature ionic liquids, CmimTfN, CmimTfN, CmimPF, CmimTfN, CmimTfN, CmimTfN, and bmpyTfN. Vibrational cooling rate measured with picosecond time-resolved Rama ... [J. Chem. Phys. 136, 104504 (2012)] published Thu Mar 8, 2012.

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Free energy partitioning analysis of the driving forces that determine ion density profiles near the water liquid-vapor interface (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-09

Beschreibung: Ayse Arslanargin and Thomas L. Beck Free energy partitioning analysis is employed to explore the driving forces for ions interacting with the water liquid-vapor interface using recently optimized point charge models for the ions and SPC/E water. The Na and I ions are examined as an example kosmotrope/chaotrope pair. The absolute hydra ... [J. Chem. Phys. 136, 104503 (2012)] published Thu Mar 8, 2012.

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Resolutions of the Coulomb operator. VI. Computation of auxiliary integrals (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-09

Beschreibung: Taweetham Limpanuparb, Joshua W. Hollett, and Peter M. W. Gill We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb operator [T. Limpanuparb, A. T. B. Gilbert, and P. M. W. Gill, J. Chem. Theory Comput. 7, 830 (2011)] and the long-range Ewald operator [T. Limpanuparb and ... [J. Chem. Phys. 136, 104102 (2012)] published Thu Mar 8, 2012.

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Benchmarking the performance of time-dependent density functional methods (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-09

Beschreibung: Sarom S. Leang, Federico Zahariev, and Mark S. Gordon The performance of 24 density functionals, including 14 meta-generalized gradient approximation (mGGA) functionals, is assessed for the calculation of vertical excitation energies against an experimental benchmark set comprising 14 small- to medium-sized compounds with 101 total excited states. The ... [J. Chem. Phys. 136, 104101 (2012)] published Thu Mar 8, 2012.

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B: An all-boron fullerene (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-09

Beschreibung: Longjiu Cheng (程龙玖) Experiments revealed that small boron cluster anions and cations are (quasi-)planar. For neutral boron cluster, (quasi-)planar motifs are also suggested to be global minimum by many theoretical studies, and a structural transformation from quasi-planar to double-ring tubular structures occurs at B. ... [J. Chem. Phys. 136, 104301 (2012)] published Thu Mar 8, 2012.

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Dynamics of confined water reconstructed from inelastic x-ray scattering measurements of bulk response functions (2012)

Robert H. Coridan, Nathan W. Schmidt, Ghee Hwee Lai, Peter Abbamonte, and Gerard C. L. Wong

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-09

Beschreibung: Author(s): Robert H. Coridan, Nathan W. Schmidt, Ghee Hwee Lai, Peter Abbamonte, and Gerard C. L. Wong Nanoconfined water and surface-structured water impacts a broad range of fields. For water confined between hydrophilic surfaces, measurements and simulations have shown conflicting results ranging from “liquidlike” to “solidlike” behavior, from bulklike water viscosity to viscosity orders of magnit... [Phys. Rev. E 85, 031501] Published Thu Mar 08, 2012

Schlagwort(e): Structured and complex fluids

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Thema: Physik

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9

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Striped networks and other hierarchical structures in A_{m}B_{m}C_{n} (2m+n)-miktoarm star terpolymer melts (2012)

Jacob Judas Kain Kirkensgaard

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-09

Beschreibung: Author(s): Jacob Judas Kain Kirkensgaard Using dissipative particle dynamics simulations we give numerical evidence of the formation of “striped” (or A B alternating) diamond and gyroid network structures and other hierarchical morphologies in A m B m C n ( 2 m + n )-miktoarm star terpolymers where the main variable is the ratio x = n / m with m , n being ... [Phys. Rev. E 85, 031802] Published Thu Mar 08, 2012

Schlagwort(e): Polymers

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Required criteria for recognizing new types of chaos: Application to the “cord” attractor (2012)

Christophe Letellier and Luis A. Aguirre

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-09

Beschreibung: Author(s): Christophe Letellier and Luis A. Aguirre After suggesting criteria to recognize a new system and a new attractor—and to make a distinction between them—the paper details the topological analysis of the “cord” attractor. This attractor, which resembles a cord between two leaves, is produced by a three-dimensional system that is obtained aft... [Phys. Rev. E 85, 036204] Published Thu Mar 08, 2012

Schlagwort(e): Chaos and pattern formation

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Short periodic orbit approach to resonances and the fractal Weyl law (2012)

J. M. Pedrosa, D. Wisniacki, G. G. Carlo, and M. Novaes

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-09

Beschreibung: Author(s): J. M. Pedrosa, D. Wisniacki, G. G. Carlo, and M. Novaes We investigate the properties of the semiclassical short periodic orbit approach for the study of open quantum maps that was recently introduced [ Novaes, Pedrosa, Wisniacki, Carlo and Keating Phys. Rev. E 80 035202 (2009) ]. We provide solid numerical evidence, for the paradigmatic systems of the o... [Phys. Rev. E 85, 036203] Published Thu Mar 08, 2012

Schlagwort(e): Chaos and pattern formation

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12

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Dielectric function beyond the random-phase approximation: Kinetic theory versus linear response theory (2012)

H. Reinholz and G. Röpke

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-09

Beschreibung: Author(s): H. Reinholz and G. Röpke Calculating the frequency-dependent dielectric function for strongly coupled plasmas, the relations within kinetic theory and linear response theory are derived and discussed in comparison. In this context, we give a proof that the Kohler variational principle can be extended to arbitrary frequencie... [Phys. Rev. E 85, 036401] Published Thu Mar 08, 2012

Schlagwort(e): Plasma physics

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Kinetic Monte Carlo and cellular particle dynamics simulations of multicellular systems (2012)

Elijah Flenner, Lorant Janosi, Bogdan Barz, Adrian Neagu, Gabor Forgacs, and Ioan Kosztin

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-09

Beschreibung: Author(s): Elijah Flenner, Lorant Janosi, Bogdan Barz, Adrian Neagu, Gabor Forgacs, and Ioan Kosztin Computer modeling of multicellular systems has been a valuable tool for interpreting and guiding in vitro experiments relevant to embryonic morphogenesis, tumor growth, angiogenesis and, lately, structure formation following the printing of cell aggregates as bioink particles. Here we formulate two ... [Phys. Rev. E 85, 031907] Published Thu Mar 08, 2012

Schlagwort(e): Biological physics

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Damping Factor Links Periodic Focusing and Uniform Field Ion Mobility for Accurate Determination of Collision Cross Sections (2012)

Joshua A. Silveira, Junho Jeon, Chaminda M. Gamage, Pei-Jing Pai, Kyle L. Fort and David H. Russell

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-10

Beschreibung: Analytical Chemistry DOI: 10.1021/ac203294q

Print ISSN: 0003-2700

Digitale ISSN: 1520-6882

Thema: Chemie und Pharmazie

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Comparative Evaluation of Two Isobaric Labeling Tags, DiART and iTRAQ (2012)

Zhen Chen, Quanhui Wang, Liang Lin, Qi Tang, James L. Edwards, Shuwei Li and Siqi Liu

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-10

Beschreibung: Analytical Chemistry DOI: 10.1021/ac203467q

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Thema: Chemie und Pharmazie

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Bilinear Temperature Gradient Focusing in a Hybrid PDMS/Glass Microfluidic Chip Integrated with Planar Heaters for Generating Temperature Gradients (2012)

Seyed Mostafa Shameli, Tomasz Glawdel, Zhen Liu and Carolyn L. Ren

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-10

Beschreibung: Analytical Chemistry DOI: 10.1021/ac300188s

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Thema: Chemie und Pharmazie

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Dynamics of Conformational Ca2+-Switches in Signaling Networks Detected by a Planar Plasmonic Device (2012)

Daniele Dell’Orco, Stefan Sulmann, Sara Linse and Karl-Wilhelm Koch

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-10

Beschreibung: Analytical Chemistry DOI: 10.1021/ac300213j

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Thema: Chemie und Pharmazie

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Quantum-dynamics study of the H cluster: Full dimensional benchmark results on its vibrational states (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-09

Beschreibung: Alvaro Valdes, Rita Prosmiti, and Gerardo Delgado-Barrio A full-dimensional quantum dynamics study is carried out for the highly fluxional H cation on a recent reference potential energy surface by using the multi configuration time-dependent Hartree method. With five equivalent light atoms and shallow barriers between various low-lying stationary points ... [J. Chem. Phys. 136, 104302 (2012)] published Thu Mar 8, 2012.

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An ellipsoid-chain model for conjugated polymer solutions (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-24

Beschreibung: Cheng K. Lee, Chi C. Hua, and Show A. Chen We propose an ellipsoid-chain model which may be routinely parameterized to capture large-scale properties of semiflexible, amphiphilic conjugated polymers in various solvent media. The model naturally utilizes the defect locations as pivotal centers connecting adjacent ellipsoids (each currently re ... [J. Chem. Phys. 136, 084901 (2012)] published Thu Feb 23, 2012.

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Theoretical study of the geometries and dissociation energies of molecular water on neutral aluminum clusters Al (n = 225) (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-24

Beschreibung: Yiliang Liu, Yawen Hua, Ming Jiang, Gang Jiang, and Jun Chen Geometries and dissociation energies of water molecules on Al (n = 225) clusters were investigated using density functional theory with all electron relativistic spin-polarized calculations under the generalized gradient approximation. An extensive structure search was performed to identify the low- ... [J. Chem. Phys. 136, 084703 (2012)] published Thu Feb 23, 2012.

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Electromagnetically induced transparency with quantum interferometry (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-24

Beschreibung: Anindita Bhattacharjee and Krishna Rai Dastidar We have shown that electromagnetically induced transparency can be achieved by control-probe interferometry using two delayed phase-locked ultrashort pulses. Two vibrational wavepackets on the excited state, excited by two delayed phase-locked ultrashort pulses, interfere constructively or destructi ... [J. Chem. Phys. 136, 084301 (2012)] published Thu Feb 23, 2012.

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Adsorbed liposome deformation studied with quartz crystal microbalance (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-24

Beschreibung: Ilya Reviakine, Marta Gallego, Diethelm Johannsmann, and Edurne Tellechea Deformation of surface-adsorbed liposomes is an important parameter that governs the kinetics of their transformations, but one that is very difficult to measure in the case of nm-size liposomes. We investigate the deformation of dimyristoyl phosphatidyl choline liposomes by quartz crystal microbala ... [J. Chem. Phys. 136, 084702 (2012)] published Thu Feb 23, 2012.

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Promoter effect of BaO on CO oxidation on PdO surfaces (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-24

Beschreibung: Janne T. Hirvi, Kauko Kallinen, Toni-Jani J. Kinnunen, Mika Suvanto, and Tapani A. Pakkanen The effect of bulk BaO promoter on CO oxidation activity of palladium oxide phase was studied by density functional calculations. A series of BaO(100) supported PdO thin layer models were constructed, and energy profiles for CO oxidation on the films were calculated and compared with corresponding p ... [J. Chem. Phys. 136, 084704 (2012)] published Thu Feb 23, 2012.

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Single-file diffusion and kinetics of template-assisted assembly of colloids (2012)

Chandana Mondal and Surajit Sengupta

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-22

Beschreibung: Author(s): Chandana Mondal and Surajit Sengupta We report computer simulation studies of the kinetics of ordering of a two-dimensional system of particles on a template with a one-dimensional periodic pattern. In equilibrium, one obtains a reentrant liquid-solid-liquid phase transition as the strength of the substrate potential is varied. We show... [Phys. Rev. E 85, 020402] Published Tue Feb 21, 2012

Schlagwort(e): Colloidal dispersions, suspensions, and aggregates

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Thema: Physik

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Inhomogeneous shear flows in soft jammed materials with tunable attractive forces (2012)

Pinaki Chaudhuri, Ludovic Berthier, and Lydéric Bocquet

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-22

Beschreibung: Author(s): Pinaki Chaudhuri, Ludovic Berthier, and Lydéric Bocquet We perform molecular dynamics simulations to characterize the occurrence of inhomogeneous shear flows in soft jammed materials. We use rough walls to impose a simple shear flow and study the athermal motion of jammed assemblies of soft particles in two spatial dimensions, both for purely repulsive i... [Phys. Rev. E 85, 021503] Published Tue Feb 21, 2012

Schlagwort(e): Structured and complex fluids

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Thema: Physik

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Self-propelled Brownian spinning top: Dynamics of a biaxial swimmer at low Reynolds numbers (2012)

Raphael Wittkowski and Hartmut Löwen

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-22

Beschreibung: Author(s): Raphael Wittkowski and Hartmut Löwen Recently the Brownian dynamics of self-propelled (active) rodlike particles was explored to model the motion of colloidal microswimmers, catalytically driven nanorods, and bacteria. Here we generalize this description to biaxial particles with arbitrary shape and derive the corresponding Langevin eq... [Phys. Rev. E 85, 021406] Published Tue Feb 21, 2012

Schlagwort(e): Colloidal dispersions, suspensions, and aggregates

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Thema: Physik

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Effect of duration of synaptic activity on spike rate of a Hodgkin-Huxley neuron with delayed feedback (2012)

M. Hashemi, A. Valizadeh, and Y. Azizi

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-22

Beschreibung: Author(s): M. Hashemi, A. Valizadeh, and Y. Azizi A recurrent loop consisting of a single Hodgkin-Huxley neuron influenced by a chemical excitatory delayed synaptic feedback is considered. We show that the behavior of the system depends on the duration of the activity of the synapse, which is determined by the activation and deactivation time const... [Phys. Rev. E 85, 021917] Published Tue Feb 21, 2012

Schlagwort(e): Biological physics

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Capillary-wave description of rapid directional solidification (2012)

Alexander L. Korzhenevskii, Richard Bausch, and Rudi Schmitz

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-22

Beschreibung: Author(s): Alexander L. Korzhenevskii, Richard Bausch, and Rudi Schmitz A recently introduced capillary-wave description of binary-alloy solidification is generalized to include the procedure of directional solidification. For a class of model systems a universal dispersion relation of the unstable eigenmodes of a planar steady-state solidification front is derived, whi... [Phys. Rev. E 85, 021605] Published Tue Feb 21, 2012

Schlagwort(e): Films, interfaces, and crystal growth

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Covariant hydrodynamic Lyapunov modes and strong stochasticity threshold in Hamiltonian lattices (2012)

M. Romero-Bastida, Diego Pazó, and Juan M. López

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-22

Beschreibung: Author(s): M. Romero-Bastida, Diego Pazó, and Juan M. López We scrutinize the reliability of covariant and Gram-Schmidt Lyapunov vectors for capturing hydrodynamic Lyapunov modes (HLMs) in one-dimensional Hamiltonian lattices. We show that, in contrast with previous claims, HLMs do exist for any energy density, so that strong chaos is not essential for the a... [Phys. Rev. E 85, 026210] Published Tue Feb 21, 2012

Schlagwort(e): Chaos and pattern formation

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On the mechanism for edge localized mode mitigation by supersonic molecular beam injection (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-02-22

Beschreibung: T. Rhee, J. M. Kwon, P. H. Diamond, and W. W. Xiao We construct a diffusive, bi-stable cellular automata model to elucidate the physical mechanisms underlying observed edge localized mode (ELM) mitigation by supersonic molecular beam injection (SMBI). The extended cellular automata model reproduces key qualitative features of ELM mitigation experime ... [Phys. Plasmas 19, 022505 (2012)] published Tue Feb 21, 2012.

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Linear response theory for long-range interacting systems in quasistationary states (2012)

Aurelio Patelli, Shamik Gupta, Cesare Nardini, and Stefano Ruffo

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): Aurelio Patelli, Shamik Gupta, Cesare Nardini, and Stefano Ruffo Long-range interacting systems, while relaxing to equilibrium, often get trapped in long-lived quasistationary states which have lifetimes that diverge with the system size. In this work, we address the question of how a long-range system in a quasistationary state (QSS) responds to an external pert... [Phys. Rev. E 85, 021133] Published Thu Feb 23, 2012

Schlagwort(e): Statistical physics

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Self-sustained peristaltic waves: Explicit asymptotic solutions (2012)

O. A. Dudchenko and G. Th. Guria

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): O. A. Dudchenko and G. Th. Guria A simple nonlinear model for the coupled problem of fluid flow and contractile wall deformation is proposed to describe peristalsis. In the context of the model the ability of a transporting system to perform autonomous peristaltic pumping is interpreted as the ability to propagate sustained waves o... [Phys. Rev. E 85, 020902] Published Thu Feb 23, 2012

Schlagwort(e): Biological physics

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Improving stochastic estimates with inference methods: Calculating matrix diagonals (2012)

Marco Selig, Niels Oppermann, and Torsten A. Enßlin

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): Marco Selig, Niels Oppermann, and Torsten A. Enßlin Estimating the diagonal entries of a matrix, that is not directly accessible but only available as a linear operator in the form of a computer routine, is a common necessity in many computational applications, especially in image reconstruction and statistical inference. Here, methods of statistical... [Phys. Rev. E 85, 021134] Published Thu Feb 23, 2012

Schlagwort(e): Statistical physics

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Non-Gaussianity and dynamical trapping in locally activated random walks (2012)

O. Bénichou, N. Meunier, S. Redner, and R. Voituriez

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): O. Bénichou, N. Meunier, S. Redner, and R. Voituriez We propose a minimal model of locally activated diffusion , in which the diffusion coefficient of a one-dimensional Brownian particle is modified in a prescribed way—either increased or decreased—upon each crossing of the origin. Such a local mobility decrease arises in the formation of atherosclerot... [Phys. Rev. E 85, 021137] Published Thu Feb 23, 2012

Schlagwort(e): Statistical physics

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Geometrical properties of the Potts model during the coarsening regime (2012)

Marcos P.O. Loureiro, Jeferson J. Arenzon, and Leticia F. Cugliandolo

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): Marcos P.O. Loureiro, Jeferson J. Arenzon, and Leticia F. Cugliandolo We study the dynamic evolution of geometric structures in a polydegenerate system represented by a q -state Potts model with nonconserved order parameter that is quenched from its disordered into its ordered phase. The numerical results obtained with Monte Carlo simulations show a strong relation bet... [Phys. Rev. E 85, 021135] Published Thu Feb 23, 2012

Schlagwort(e): Statistical physics

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Diffusion in a quasi-one-dimensional system on a periodic substrate (2012)

J. C. N. Carvalho, K. Nelissen, W. P. Ferreira, G. A. Farias, and F. M. Peeters

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): J. C. N. Carvalho, K. Nelissen, W. P. Ferreira, G. A. Farias, and F. M. Peeters The diffusion of charged particles interacting through a repulsive Yukawa potential, exp(− r / λ )/ r , confined by a parabolic potential in the y direction and subjected to a periodic substrate potential in the x direction is investigated. Langevin dynamic simulations are used to investigate the effect o... [Phys. Rev. E 85, 021136] Published Thu Feb 23, 2012

Schlagwort(e): Statistical physics

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Stochastic queueing-theory approach to human dynamics (2012)

Joris Walraevens, Thomas Demoor, Tom Maertens, and Herwig Bruneel

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): Joris Walraevens, Thomas Demoor, Tom Maertens, and Herwig Bruneel Recently, numerous studies have shown that human dynamics cannot be described accurately by exponential laws. For instance, Barabási [ Nature (London) 435 207 (2005) ] demonstrates that waiting times of tasks to be performed by a human are more suitably modeled by power laws. He presumes that these ... [Phys. Rev. E 85, 021139] Published Thu Feb 23, 2012

Schlagwort(e): Statistical physics

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Transmission probability through a Lévy glass and comparison with a Lévy walk (2012)

C. W. Groth, A. R. Akhmerov, and C. W. J. Beenakker

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): C. W. Groth, A. R. Akhmerov, and C. W. J. Beenakker Recent experiments on the propagation of light over a distance L through a random packing of spheres with a power-law distribution of radii (a so-called Lévy glass) have found that the transmission probability T ∝1/ L γ scales superdiffusively ( γ 〈1 ). The data has been interpreted in terms of a Lévy ... [Phys. Rev. E 85, 021138] Published Thu Feb 23, 2012

Schlagwort(e): Statistical physics

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Vector bright soliton behaviors associated with negative coherent coupling (2012)

Xing Lü and Bo Tian

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): Xing Lü and Bo Tian With the introduction of an auxiliary function, a genuine bilinear system (in contrast to the published trilinear forms) is obtained for the two-coupled nonlinear Schrödinger equations with negative coherent coupling in the optical fiber communications. With symbolic computation, degenerate and nond... [Phys. Rev. E 85, 026117] Published Thu Feb 23, 2012

Schlagwort(e): Interdisciplinary physics

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Control of turbulence in heterogeneous excitable media (2012)

Qin Lou, Jiang-Xing Chen, Ye-Hua Zhao, Fa-Rong Shen, Yi Fu, Lu-Lu Wang, and Yan Liu

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): Qin Lou, Jiang-Xing Chen, Ye-Hua Zhao, Fa-Rong Shen, Yi Fu, Lu-Lu Wang, and Yan Liu Control of turbulence in two kinds of typical heterogeneous excitable media by applying a combined method is investigated. It is found that local-low-amplitude and high-frequency pacing (LHP) is effective to suppress turbulence if the deviation of the heterogeneity is minor. However, LHP is invalid ... [Phys. Rev. E 85, 026213] Published Thu Feb 23, 2012

Schlagwort(e): Chaos and pattern formation

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Direct measurements of air layer profiles under impacting droplets using high-speed color interferometry (2012)

Roeland C. A. van der Veen, Tuan Tran, Detlef Lohse, and Chao Sun

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): Roeland C. A. van der Veen, Tuan Tran, Detlef Lohse, and Chao Sun A drop impacting on a solid surface deforms before the liquid makes contact with the surface. We directly measure the time evolution of the air layer profile under the droplet using high-speed color interferometry, obtaining the air layer thickness before and during the wetting process. Based on the... [Phys. Rev. E 85, 026315] Published Thu Feb 23, 2012

Schlagwort(e): Fluid dynamics

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Canards of mixed type in a neural burster (2012)

M. Desroches, J. Burke, T. J. Kaper, and M. A. Kramer

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-02-24

Beschreibung: Author(s): M. Desroches, J. Burke, T. J. Kaper, and M. A. Kramer Canards are solutions of slow-fast systems that spend long times near branches of repelling equilibria, periodic orbits, or higher-dimensional invariant sets. Here, we report on the observation of a new type of canard orbit, labeled a canard of mixed type. This canard orbit is a hybrid of the classi... [Phys. Rev. E 85, 021920] Published Thu Feb 23, 2012

Schlagwort(e): Biological physics

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Ring-shaped velocity distribution functions in energy-dispersed structures formed at the boundaries of a proton stream injected into a transverse magnetic field: Test-kinetic results (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-02-24

Beschreibung: Gabriel Voitcu and Marius M. Echim In this paper, we discuss the formation of ring-shaped and gyro-phase restricted velocity distribution functions (VDFs) at the edges of a cloud of protons injected into non-uniform distributions of the electromagnetic field. The velocity distribution function is reconstructed using the forward test- ... [Phys. Plasmas 19, 022903 (2012)] published Thu Feb 23, 2012.

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Metastable atom and electron density diagnostic in the initial stage of a pulsed discharge in Ar and other rare gases by emission spectroscopy (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-02-24

Beschreibung: S. F. Adams, E. A. Bogdanov, V. I. Demidov, M. E. Koepke, A. A. Kudryavtsev et al. Temporal measurements of the emission intensities of the Ar 419.8 and 420.1 nm spectral lines combined with Ar plasma modeling were used to examine the metastable atom and electron density behavior in the initial stage of a pulsed dc discharge. The emission intensity measurements of these spectral l ... [Phys. Plasmas 19, 023510 (2012)] published Thu Feb 23, 2012.

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Rapid Identification of Low Level Glycation Sites in Recombinant Antibodies by Isotopic Labeling with 13C6-Reducing Sugars (2012)

Jennifer Zhang, Taylor Zhang, Lihua Jiang, Daniel Hewitt, Yung; Fu Huang, Yung-Hsiang Kao and Viswanatham Katta

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-02-25

Beschreibung: Analytical Chemistry DOI: 10.1021/ac202995x

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In search of the next Holy Grail of polyoxide chemistry: Explicitly correlated ab initio full quartic force fields for HOOH, HOOOH, HOOOOH, and their isotopologues (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-25

Beschreibung: David S. Hollman and Henry F. Schaefer, III Explicitly correlated ab initio methods have been used to compute full quartic force fields for the three chain minima for HOOOOH, which are found to lie within 1 kcal mol. The CCSD(T)-F12 method with the cc-pVTZ-F12 basis set was used to compute equilibrium structures, anharmonic vibrational freque ... [J. Chem. Phys. 136, 084302 (2012)] published Fri Feb 24, 2012.

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Many-body interactions between particles in a polydisperse polymer fluid (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-25

Beschreibung: Clifford E. Woodward and Jan Forsman We use a continuum chain model and develop an analytical theory for the interaction between many spheres immersed in a fluid of ideal polydisperse polymers. Assuming local spherical symmetry of the polymer field about each particle, combined with a local approximation, compact expressions are derive ... [J. Chem. Phys. 136, 084903 (2012)] published Fri Feb 24, 2012.

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Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CHOH and CDOH). II. Velocity map imaging studies (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-25

Beschreibung: M. Ryazanov, C. Rodrigo, and H. Reisler The dissociation of the hydroxymethyl radical, CHOH, and its isotopolog, CDOH, following excitation in the 4nu region (OH stretch overtone, near 13 600 cm) was studied using sliced velocity map imaging. A new vibrational band near 13 660 cm arising from interaction with the antisymmetric CH stretch ... [J. Chem. Phys. 136, 084305 (2012)] published Fri Feb 24, 2012.

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American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-25

Beschreibung: G. Barbero and M. Scalerandi The ionic distribution induced by an external field is investigated by means of the Poisson-Nernst-Planck model, by taking into account the non-blocking properties of the limiting electrodes. Three types of models proposed for the description of real electrodes are considered. The first two assume a ... [J. Chem. Phys. 136, 084705 (2012)] published Fri Feb 24, 2012.

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Unexpected effects of third-order cross-terms in heteronuclear spin systems under simultaneous radio-frequency irradiation and magic-angle spinning NMR (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-25

Beschreibung: Andrew S. Tatton, Ilya Frantsuzov, Steven P. Brown, and Paul Hodgkinson We recently noted [R. K. Harris, P. Hodgkinson, V. Zorin, J.-N. Dumez, B. Elena, L. Emsley, E. Salager, and R. Stein, Magn. Reson. Chem. 48, S103 (2010)] anomalous shifts in apparent H chemical shifts in experiments using H homonuclear decoupling sequences to acquire high-resolution H NMR spectra fo ... [J. Chem. Phys. 136, 084503 (2012)] published Fri Feb 24, 2012.

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Surface temperature effect on the scattering of D(v = 0, j = 0)-Cu(111) system (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-02-25

Beschreibung: Tapas Sahoo, Saikat Mukherjee, and Satrajit Adhikari We perform four-dimensional (4D[direct-product]2D) as well as six-dimensional (6D) quantum dynamics on a parametrically time- and temperature-dependent effective Hamiltonian for D(v, j)-Cu(111) system, where such effective potential has been derived through a mean-field approach between molecular de ... [J. Chem. Phys. 136, 084306 (2012)] published Fri Feb 24, 2012.

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Electrochemical Differentiation of Epitope-Specific Aptamers (2012)

Mahmoud Labib, Anna S. Zamay, Darija Muharemagic, Alexey V. Chechik, John C. Bell and Maxim V. Berezovski

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-02-26

Beschreibung: Analytical Chemistry DOI: 10.1021/ac300047c

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Overcoming Low Ge Ionization and Erosion Rate Variation for Quantitative Ultralow Energy Secondary Ion Mass Spectrometry Depth Profiles of Si1–xGex/Ge Quantum Well Structures (2012)

Richard J. H. Morris, Mark G. Dowsett, Richard Beanland, Andrew Dobbie, Maksym Myronov and David R. Leadley

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-02-26

Beschreibung: Analytical Chemistry DOI: 10.1021/ac202929x

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Microfluidic Digital Isoelectric Fractionation for Rapid Multidimensional Glycoprotein Analysis (2012)

Junyu Mai, Gregory J. Sommer and Anson V. Hatch

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-13

Beschreibung: Analytical Chemistry DOI: 10.1021/ac203076p

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Thema: Chemie und Pharmazie

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Detection, Characterization, and Screening of Heme-Binding Molecules by Mass Spectrometry for Malaria Drug Discovery (2012)

Katalina Muñoz-Durango, Alexandre Maciuk, Abha Harfouche, Sandra Torijano-Gutiérrez, Jean-Christophe Jullian, Jérôme Quintin, Kevin Spelman, Elisabeth Mouray, Philippe Grellier and Bruno Figadère

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-13

Beschreibung: Analytical Chemistry DOI: 10.1021/ac300065t

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Fabrication of Glyconanoparticle Microarrays (2012)

Qi Tong, Xin Wang, Hui Wang, Takuya Kubo and Mingdi Yan

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-13

Beschreibung: Analytical Chemistry DOI: 10.1021/ac203455b

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Attenuated Total Reflection-Infrared Nanofluidic Chip with 71 nL Detection Volume for in Situ Spectroscopic Analysis of Chemical Reaction Intermediates (2012)

Engin Karabudak, Barbara L. Mojet, Stefan Schlautmann, Guido Mul and Han J. G. E. Gardeniers

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-13

Beschreibung: Analytical Chemistry DOI: 10.1021/ac300024m

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Surface Modified Microprojection Arrays for the Selective Extraction of the Dengue Virus NS1 Protein As a Marker for Disease (2012)

David A. Muller, Simon R. Corrie, Jacob Coffey, Paul R. Young and Mark A. Kendall

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-13

Beschreibung: Analytical Chemistry DOI: 10.1021/ac2034387

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Application of Electrochemically Reduced Graphene Oxide on Screen-Printed Ion-Selective Electrode (2012)

Jianfeng Ping, Yixian Wang, Yibin Ying and Jian Wu

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-13

Beschreibung: Analytical Chemistry DOI: 10.1021/ac203480z

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Quantum-trajectory approach to the stochastic thermodynamics of a forced harmonic oscillator (2012)

Jordan M. Horowitz

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-10

Beschreibung: Author(s): Jordan M. Horowitz I formulate a quantum stochastic thermodynamics for the quantum trajectories of a continuously monitored forced harmonic oscillator coupled to a thermal reservoir. Consistent trajectory-dependent definitions are introduced for work, heat, and entropy, through engineering the thermal reservoir from a... [Phys. Rev. E 85, 031110] Published Fri Mar 09, 2012

Schlagwort(e): Statistical physics

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Small-network approximations for geometrically frustrated Ising systems (2012)

Bilin Zhuang and Courtney Lannert

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-10

Beschreibung: Author(s): Bilin Zhuang and Courtney Lannert The study of frustrated spin systems often requires time-consuming numerical simulations. As the simplest approach, the classical Ising model is often used to investigate the thermodynamic behavior of such systems. Exploiting the small correlation lengths in frustrated Ising systems, we develop a me... [Phys. Rev. E 85, 031107] Published Fri Mar 09, 2012

Schlagwort(e): Statistical physics

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Out-of-equilibrium relaxation of the thermal Casimir effect in a model polarizable material (2012)

David S. Dean, Vincent Démery, V. Adrian Parsegian, and Rudolf Podgornik

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-10

Beschreibung: Author(s): David S. Dean, Vincent Démery, V. Adrian Parsegian, and Rudolf Podgornik Relaxation of the thermal Casimir or van der Waals force (the high temperature limit of the Casimir force) for a model dielectric medium is investigated. We start with a model of interacting polarization fields with a dynamics that leads to a frequency dependent dielectric constant of the Debye form... [Phys. Rev. E 85, 031108] Published Fri Mar 09, 2012

Schlagwort(e): Statistical physics

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Transverse dynamics of [cyrillic a] surface wave excited by [cyrillic a] wide electron beam (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-03-10

Beschreibung: A. E. Fedotov and P. B. Makhalov A non-stationary two-dimensional theory of interaction of a surface wave and a wide sheet electron beam is developed. This theory is used for studying the problem of mode competition and non-coherent transverse distribution of the microwave field in the surface-wave generation process. According to ... [Phys. Plasmas 19, 033103 (2012)] published Fri Mar 9, 2012.

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Charged-particle oscillation in direct current voltage biased plane-parallel conductors (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-03-10

Beschreibung: Sung Nae Cho The phenomenon of charged-particle oscillation in DC voltage biased plane-parallel conductors is discussed. Traditionally accepted mechanism for explaining the oscillatory behavior of charged particles in such system attributes the phenomenon to a process of charge exchange, which takes place when c ... [Phys. Plasmas 19, 033506 (2012)] published Fri Mar 9, 2012.

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Stabilizing effects of edge current density on pedestal instabilities (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-03-10

Beschreibung: P. Zhu, C. C. Hegna, and C. R. Sovinec Resistive MHD computations using the NIMROD code have found strong dependence of the low-n edge localized instabilities on edge current density distribution. The computations confirm that the low-n edge localized modes can be driven unstable by increasing the edge current density. When the edge peak ... [Phys. Plasmas 19, 032503 (2012)] published Fri Mar 9, 2012.

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Numerical simulation of a W-band four-cavity gyroklystron amplifier (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-03-10

Beschreibung: Shou-Xi Xu, Pu-Kun Liu, and Zhi-Hui Geng Using a self-consistent nonlinear code and particle-in-cell simulation, the beam-wave interaction of a W-band four-cavity gyroklystron amplifier has been analyzed. The gyroklystron amplifier operates in the fundamental harmonic TE circular electric mode. The dependence of the efficiency and gain on ... [Phys. Plasmas 19, 033104 (2012)] published Fri Mar 9, 2012.

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Ponderomotive ion acceleration in dense magnetized laser-irradiated thick target plasmas (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-03-10

Beschreibung: Ujjwal Sinha and Predhiman Kaw When a circularly polarized laser pulse falls on an overdense plasma, it displaces the electrons via ponderomotive force creating a double layer. The double layer constitutes of an ion and electron sheath with in which the electrostatic field present is responsible for ion acceleration. In this pape ... [Phys. Plasmas 19, 033102 (2012)] published Fri Mar 9, 2012.

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The effect of safety factor profile on transport in steady-state, high-performance scenarios (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-03-10

Beschreibung: C. T. Holcomb, J. R. Ferron, T. C. Luce, J. C. DeBoo, J. M. Park et al. An analysis of the dependence of transport on the safety factor profile in high-performance, steady-state scenario discharges is presented. This is based on experimental scans of q and q taken with fixed beta, toroidal field, double-null plasma shape, divertor pumping, and electron cyclotron current ... [Phys. Plasmas 19, 032501 (2012)] published Fri Mar 9, 2012.

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Evaluation of electrical conductivity of Cu and Al through sub microsecond underwater electrical wire explosion (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-03-10

Beschreibung: D. Sheftman, D. Shafer, S. Efimov, and Ya. E. Krasik Sub-microsecond timescale underwater electrical wire explosions using Cu and Al materials have been conducted. Current and voltage waveforms and time-resolved streak images of the discharge channel, coupled to 1D magneto-hydrodynamic simulations, have been used to determine the electrical conductivi ... [Phys. Plasmas 19, 034501 (2012)] published Fri Mar 9, 2012.

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Solitary waves and double layers in an ultra-relativistic degenerate dusty electron-positron-ion plasma (2012)

American Institute of Physics (AIP)

In: Physics of Plasmas

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Publikationsdatum: 2012-03-10

Beschreibung: N. Roy, S. Tasnim, and A. A. Mamun A rigorous theoretical investigation has been made on the formation of the nonlinear structures (viz., solitary waves, double layers) in a dusty electron-positron-ion plasma (containing inertialess degenerate electrons and positrons, cold, mobile, inertial ions, and negatively charged stationary dus ... [Phys. Plasmas 19, 033705 (2012)] published Fri Mar 9, 2012.

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Geometrical exponents of contour loops on synthetic multifractal rough surfaces: Multiplicative hierarchical cascade p model (2012)

S. Hosseinabadi, M. A. Rajabpour, M. Sadegh Movahed, and S. M. Vaez Allaei

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-14

Beschreibung: Author(s): S. Hosseinabadi, M. A. Rajabpour, M. Sadegh Movahed, and S. M. Vaez Allaei In this paper, we study many geometrical properties of contour loops to characterize the morphology of synthetic multifractal rough surfaces, which are generated by multiplicative hierarchical cascading processes. To this end, two different classes of multifractal rough surfaces are numerically simu... [Phys. Rev. E 85, 031113] Published Tue Mar 13, 2012

Schlagwort(e): Statistical physics

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Heat diffusion: Thermodynamic depth complexity of networks (2012)

Francisco Escolano, Edwin R. Hancock, and Miguel A. Lozano

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-15

Beschreibung: Author(s): Francisco Escolano, Edwin R. Hancock, and Miguel A. Lozano In this paper we use the Birkhoff–von Neumann decomposition of the diffusion kernel to compute a polytopal measure of graph complexity. We decompose the diffusion kernel into a series of weighted Birkhoff combinations and compute the entropy associated with the weighting proportions (polytopal compl... [Phys. Rev. E 85, 036206] Published Wed Mar 14, 2012

Schlagwort(e): Chaos and pattern formation

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Transition dipole moments between the low-lying Omega states of the Rb and Cs molecules (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Abdul-Rahman Allouche and Monique Aubert-Frecon For the Rb and Cs molecules, the adiabatic potential-energy curves and the transition dipole moments of the 43 Omega low-lying states dissociating adiabatically to the limits up to ns+(n1)d (n = 5,6 for Rb and Cs, respectively), have been computed as a function of the internuclear distance R for a l ... [J. Chem. Phys. 136, 114302 (2012)] published Thu Mar 15, 2012.

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Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Petr Carsky, Roman Curik, and Stefan Varga The objective of this paper is to show that the density fitting (resolution of the identity approximation) can also be applied to Coulomb integrals of the type (k(1)k(1)|g(2)g(2)), where k and g symbols refer to plane-wave functions and gaussians, respectively. We have shown how to achieve the accur ... [J. Chem. Phys. 136, 114105 (2012)] published Thu Mar 15, 2012.

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Shape fluctuation-induced dynamic hysteresis (2012)

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In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Moupriya Das, Debasish Mondal, and Deb Shankar Ray We consider a system of Brownian particles confined in a two-dimensional bilobal enclosure whose walls are driven in time periodically by an external perturbation. The response of the particles under shape modulation is characterized by a relaxational delay which results in a non-vanishing area of t ... [J. Chem. Phys. 136, 114104 (2012)] published Thu Mar 15, 2012.

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From protein denaturant to protectant: Comparative molecular dynamics study of alcohol/protein interactions (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Qiang Shao, Yubo Fan, Lijiang Yang, and Yi Qin Gao It is well known that alcohols can have strong effects on protein structures. For example, monohydric methanol and ethanol normally denature, whereas polyhydric glycol and glycerol protect, protein structures. In a recent combined theoretical and NMR experimental study, we showed that molecular dyna ... [J. Chem. Phys. 136, 115101 (2012)] published Thu Mar 15, 2012.

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Diffusion in one-dimensional channels with zero-mean time-periodic tilting forces (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: E. Munoz-Gutierrez, J. Alvarez-Ramirez, L. Dagdug, and G. Espinosa-Paredes We investigate the motion of overdamped Brownian particles in a one-dimensional channel under a zero-mean time-periodic tilting force F(t). By introducing a simple harmonic signal, strong enhancement of diffusion is possible for relatively large values of the Peclet number. Direct numerical simulati ... [J. Chem. Phys. 136, 114103 (2012)] published Thu Mar 15, 2012.

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H NMR relaxation in glycerol solutions of nitroxide radicals: Effects of translational and rotational dynamics (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: D. Kruk, A. Korpala, E. Rossler, K. A. Earle, W. Medycki et al. H spin-lattice relaxation rates in glycerol solutions of selected nitroxide radicals at temperatures between 200 K and 400 K were measured at 15 MHz and 25 MHz. The frequency and temperature conditions were chosen in such a way that the relaxation rates go through their maximum values and are affect ... [J. Chem. Phys. 136, 114504 (2012)] published Thu Mar 15, 2012.

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Ethanol adsorption on the Si (111) surface: First principles study (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Alexander V. Gavrilenko, Carl E. Bonner, and Vladimir I. Gavrilenko Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first principles density functional theory. Geometry optimization is performed by the total energy minimization method. Equilibrium atomic geometries of ethanol, both undiss ... [J. Chem. Phys. 136, 114703 (2012)] published Thu Mar 15, 2012.

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Casimir amplitudes and capillary condensation of near-critical fluids between parallel plates: Renormalized local functional theory (2012)

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In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Ryuichi Okamoto and Akira Onuki We investigate the critical behavior of a near-critical fluid confined between two parallel plates in contact with a reservoir by calculating the order parameter profile and the Casimir amplitudes (for the force density and for the grand potential). Our results are applicable to one-component fluids ... [J. Chem. Phys. 136, 114704 (2012)] published Thu Mar 15, 2012.

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Hydrogen fluoride adsorption and reaction on the alpha-AlO(0001) surface: A density functional theory study (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Jie-Li Quan, Bo-Tao Teng, Xiao-Dong Wen, Yue Zhao, Rui Liu et al. The adsorption and reaction behaviors of HF on the alpha-AlO(0001) surface are systematically investigated using density functional theory method. By increasing the number of HF molecules in a p(2 x 1) alpha-AlO(0001) slab, we find that HF is chemically dissociated at low coverage; while both phys ... [J. Chem. Phys. 136, 114701 (2012)] published Thu Mar 15, 2012.

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Dielectric spectra broadening as the signature of dipole-matrix interaction. II. Water in ionic solutions (2012)

American Institute of Physics (AIP)

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Publikationsdatum: 2012-03-16

Beschreibung: Evgeniya Levy, Alexander Puzenko, Udo Kaatze, Paul Ben Ishai, and Yuri Feldman In this, the second part of our series on the dielectric spectrum symmetrical broadening of water, we consider ionic aqueous solutions. If in Part I, dipole-dipole interaction was the dominant feature, now ion-dipole interplay is shown to be the critical element in the dipole-matrix interaction. We ... [J. Chem. Phys. 136, 114503 (2012)] published Thu Mar 15, 2012.

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Multipodal coordination of a tetracarboxylic crown ether with NH: A vibrational spectroscopy and computational study (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Paola Hurtado, Francisco Gamez, Said Hamad, Bruno MartinezHaya, Jeffrey D. Steill et al. The elucidation of the structural requirements for molecular recognition by the crown ether (18crown6)-2,3,11,12-tetracarboxylic acid (18c6H) and its cationic complexes constitutes a topic of current fundamental and practical interest in catalysis and analytical sciences. The flexibility of the cent ... [J. Chem. Phys. 136, 114301 (2012)] published Thu Mar 15, 2012.

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Fourier transform infrared isotopic study of ZnC: Identification of the nu(a) mode (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Micheline Bejjani, R. E. Kinzer, Jr., C. M. L. Rittby, and W. R. M. Graham An isomer of ZnC with bent structure in its A electronic state has been detected in the products from the dual laser ablation of carbon and zinc rods that were trapped in solid Ar at ~12 K. Measurements of C isotopic shifts have enabled the identification of the nu(a) asymmetric carbon stretching fu ... [J. Chem. Phys. 136, 114501 (2012)] published Thu Mar 15, 2012.

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Influence of environment induced correlated fluctuations in electronic coupling on coherent excitation energy transfer dynamics in model photosynthetic systems (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Pengfei Huo and David F. Coker Two-dimensional photon-echo experiments indicate that excitation energy transfer between chromophores near the reaction center of the photosynthetic purple bacterium Rhodobacter sphaeroides occurs coherently with decoherence times of hundreds of femtoseconds, comparable to the energy transfer time s ... [J. Chem. Phys. 136, 115102 (2012)] published Thu Mar 15, 2012.

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Inter-channel effects in monosolvated atomic iodide cluster anion detachment: Correlation of the anisotropy parameter with solvent dipole moment (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Foster Mbaiwa, Diep Dao, Nicholas Holtgrewe, Joshua Lasinski, and Richard Mabbs Photoelectron imaging results are presented for IX cluster anions (X = CO, CHN [pyrrole], (CH)CO, CHNO). The available detachment channels are labeled according to the neutral iodine atom states produced (channel I [equivalent] P and channel II [equivalent] P). At photon energies in the vicinity of ... [J. Chem. Phys. 136, 114303 (2012)] published Thu Mar 15, 2012.

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Application of efficient algorithm for solving six-dimensional molecular Ornstein-Zernike equation (2012)

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In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: R. Ishizuka and N. Yoshida In this article, we propose an efficient algorithm for solving six-dimensional molecular Ornstein-Zernike (MOZ) equation. In this algorithm, the modified direct inversion in iterative subspace, which is known as the fast convergent method for solving the integral equation theory of liquids, is adopt ... [J. Chem. Phys. 136, 114106 (2012)] published Thu Mar 15, 2012.

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Construction of a Natural Mucin Microarray and Interrogation for Biologically Relevant Glyco-Epitopes (2012)

Michelle Kilcoyne, Jared Q. Gerlach, Ronan Gough, Mary E. Gallagher, Marian Kane, Stephen D. Carrington and Lokesh Joshi

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-15

Beschreibung: Analytical Chemistry DOI: 10.1021/ac203404n

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Thema: Chemie und Pharmazie

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Dried Blood Spot Analysis by Digital Microfluidics Coupled to Nanoelectrospray Ionization Mass Spectrometry (2012)

Steve C. C. Shih, Hao Yang, Mais J. Jebrail, Ryan Fobel, Nathan McIntosh, Osama Y. Al-Dirbashi, Pranesh Chakraborty and Aaron R. Wheeler

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-15

Beschreibung: Analytical Chemistry DOI: 10.1021/ac300305s

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Multiparticle quantum Szilard engine with optimal cycles assisted by a Maxwell's demon (2012)

C. Y. Cai (蔡丞韻), H. Dong (董辉), and C. P. Sun (孙昌璞)

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-15

Beschreibung: Author(s): C. Y. Cai (蔡丞韻), H. Dong (董辉), and C. P. Sun (孙昌璞) We present a complete-quantum description of a multiparticle Szilard engine that consists of a working substance and a Maxwell's demon. The demon is modeled as a multilevel quantum system with specific quantum control, and the working substance consists of identical particles obeying Bose-Einstein o... [Phys. Rev. E 85, 031114] Published Wed Mar 14, 2012

Schlagwort(e): Statistical physics

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Thema: Physik

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Buoyancy-driven convection may switch between reactive states in three-dimensional chemical waves (2012)

L. Šebestíková and M. J. B. Hauser

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-15

Beschreibung: Author(s): L. Šebestíková and M. J. B. Hauser Traveling waves in an extended reactor, whose width cannot be neglected, represent a three-dimensional (3D) reaction-diffusion-convection system. We investigate the effects of buoyancy-driven convection in such a setting. The 3D waves traveled through horizontal layers of the iodate–arsenous acid (I... [Phys. Rev. E 85, 036303] Published Wed Mar 14, 2012

Schlagwort(e): Fluid dynamics

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Publisher’s Note: Inequivalence of time and ensemble averages in ergodic systems: Exponential versus power-law relaxation in confinement [Phys. Rev. E 85, 021147 (2012)] (2012)

Jae-Hyung Jeon and Ralf Metzler

American Physical Society (APS)

In: Physical Review E

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Publikationsdatum: 2012-03-15

Beschreibung: Author(s): Jae-Hyung Jeon and Ralf Metzler [Phys. Rev. E 85, 039904] Published Wed Mar 14, 2012

Schlagwort(e): Errata

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IR–Spectrophotoelectrochemical Characterization of Mesoporous Semiconductor Films (2012)

Thomas Berger and Juan A. Anta

American Chemical Society (ACS)

In: Analytical Chemistry

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Publikationsdatum: 2012-03-16

Beschreibung: Analytical Chemistry DOI: 10.1021/ac300098u

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Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomers (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Wenpeng Wu, Zexing Cao, and Yi Zhao The vibrationally resolved spectral method and quantum chemical calculations are employed to reveal the structural and spectral properties of Coumarin 343 (C343), an ideal candidate for organic dye photosensitizers, in vacuum and solution. The results manifest that the ground-state energies are domi ... [J. Chem. Phys. 136, 114305 (2012)] published Thu Mar 15, 2012.

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Excited states and electronic spectra of annulated dinuclear free-base phthalocyanines: A theoretical study on near-infrared-absorbing dyes (2012)

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In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Ryoichi Fukuda and Masahiro Ehara The electronic excited states and electronic absorption spectra of annulated dinuclear free-base phthalocyanine (CHN) are studied through quantum chemical calculations using the symmetry-adapted cluster-configuration interaction (SAC-CI) method. Three tautomers are possible with respect to the posit ... [J. Chem. Phys. 136, 114304 (2012)] published Thu Mar 15, 2012.

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Explicit all-atom modeling of realistically sized ligand-capped nanocrystals (2012)

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In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Ananth P. Kaushik and Paulette Clancy We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well-tested intermolecular potential model, MM3 (molecular m ... [J. Chem. Phys. 136, 114702 (2012)] published Thu Mar 15, 2012.

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Employing a cylindrical single crystal in gas-surface dynamics (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Christine Hahn, Junjun Shan, Ying Liu, Otto Berg, Aart W. Kleijn et al. We describe the use of a polished, hollow cylindrical nickel single crystal to study effects of step edges on adsorption and desorption of gas phase molecules. The crystal is held in an ultra-high vacuum apparatus by a crystal holder that provides axial rotation about a [100] direction, and a crysta ... [J. Chem. Phys. 136, 114201 (2012)] published Thu Mar 15, 2012.

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Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymer (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Valentina Lacivita, Michel Rerat, Roberto Orlando, Mauro Ferrero, and Roberto Dovesi The longitudinal polarizability, alpha, and second hyperpolarizability, gamma, of polyacetylene are evaluated by using the coupled perturbed Hartree-Fock/Kohn-Sham (HF/KS) scheme as implemented in the periodic CRYSTAL code and a split valence type basis set. Four different density functionals, namel ... [J. Chem. Phys. 136, 114101 (2012)] published Thu Mar 15, 2012.

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Effect of discontinuities in Kohn-Sham-based chemical reactivity theory (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: Maria Hellgren and E. K. U. Gross We provide a new derivation of a formula for the Fukui function of density functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relaxations are described in terms of the exchange-correlation (XC) kernel, i.e., the derivative of the X ... [J. Chem. Phys. 136, 114102 (2012)] published Thu Mar 15, 2012.

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Structural changes of Pd upon charging and oxidation/reduction (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publikationsdatum: 2012-03-16

Beschreibung: J. Ulises Reveles, A. M. Koster, P. Calaminici, and S. N. Khanna First-principle generalized gradient corrected density functional calculations have been performed to study the stability of cationic and anionic Pd, and neutral PdO clusters. It is found that while cationic Pd favors a C geometry similar to the neutral Pd, both anionic Pd and neutral PdO favor a co ... [J. Chem. Phys. 136, 114505 (2012)] published Thu Mar 15, 2012.

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