ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

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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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Publication Date: 2012-03-09

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

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-03-09

Description: 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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Publication Date: 2012-03-09

Description: 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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Publication Date: 2012-03-09

Description: 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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Publication Date: 2012-03-09

Description: 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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Publication Date: 2012-03-09

Description: 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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Publication Date: 2012-03-09

Description: 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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A novel method of temperature compensation for piezoresistive microcantilever-based sensors (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-03-09

Description: Jianqiang Han, Xiaofei Wang, Tianhong Yan, Yan Li, and Meixuan Song Microcantilever with integrated piezoresistor has been applied to in situ surface stress measurement in the field of biochemical sensors. It is well known that piezoresistive cantilever-based sensors are sensitive to ambient temperature changing due to highly temperature-dependent piezoresistive eff ... [Rev. Sci. Instrum. 83, 035002 (2012)] published Thu Mar 8, 2012.

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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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Publication Date: 2012-03-09

Description: 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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A cryogenic circulating advective multi-pass absorption cell (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-03-10

Description: M. H. Stockett and J. E. Lawler A novel absorption cell has been developed to enable a spectroscopic survey of a broad range of polycyclic aromatic hydrocarbons (PAH) under astrophysically relevant conditions and utilizing a synchrotron radiation continuum to test the still controversial hypothesis that these molecules or their io ... [Rev. Sci. Instrum. 83, 035104 (2012)] published Fri Mar 9, 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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Publication Date: 2012-02-24

Description: 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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Publication Date: 2012-02-24

Description: 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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Publication Date: 2012-02-24

Description: 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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Publication Date: 2012-02-24

Description: 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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Publication Date: 2012-02-24

Description: 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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Experimental development on the 18 mA, H multi-cusp ion source at China Institute of Atomic Energy (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-24

Description: TianJue Zhang, XianLu Jia, JiuChang Qin, Yinlong Lv, and Xia Zheng The ion source is one of the key devices for the high-intensity cyclotron, which exerts influence on the beam intensity and applications of the machine. The H multi-cusp ion source developed at China Institute of Atomic Energy has been used to perform experimental study on beam intensity and emittan ... [Rev. Sci. Instrum. 83, 02A726 (2012)] published Thu Feb 23, 2012.

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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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Publication Date: 2012-02-25

Description: 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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18

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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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Publication Date: 2012-02-25

Description: 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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Publication Date: 2012-02-25

Description: 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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Publication Date: 2012-02-25

Description: 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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Publication Date: 2012-02-25

Description: 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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Publication Date: 2012-02-25

Description: 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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The impact of plasma-wall interaction on the gas mixing efficiency in electron cyclotron resonance ion source (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-25

Description: L. Schachter, K. E. Stiebing, and S. Dobrescu It is generally accepted that different effects are necessary to explain the gas mixing method of increasing the output of highly charged ions from an ECRIS. The two most important effects are the mass effect and the dilution effect. Their relative weights have not been determined experimentally yet ... [Rev. Sci. Instrum. 83, 02A348 (2012)] published Fri Feb 24, 2012.

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Study of ion beam transport from the SECRAL electron cyclotron resonance ion source at the Institute of Modern Physics (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-25

Description: Y. Cao, W. Lu, W. H. Zhang, S. Sha, Y. Yang et al. Ion beam transport from the Superconducting Electron Cyclotron Resonance ion source with Advanced design in Lanzhou (SECRAL) electron cyclotron resonance ion source was studied at the Institute of Modern Physics during 2010. Particle-in-cell simulations and experimental results have shown that both ... [Rev. Sci. Instrum. 83, 02B726 (2012)] published Fri Feb 24, 2012.

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An in-vacuum x-ray diffraction microscope for use in the 0.72.9 keV range (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-03-15

Description: D. J. Vine, G. J. Williams, J. N. Clark, C. T. Putkunz, M. A. Pfeifer et al. A dedicated in-vacuum coherent x-ray diffraction microscope was installed at the 2-ID-B beamline of the Advanced Photon Source for use with 0.72.9 keV x-rays. The instrument can accommodate three common implementations of diffractive imaging; plane wave illumination; defocused-probe (Fresnel diffrac ... [Rev. Sci. Instrum. 83, 033703 (2012)] published Wed Mar 14, 2012.

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Single lens photometric machine vision with 3D imaging for fiber-to-chip coupling (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-03-15

Description: Xu Liu, Hongmei Hu, and Xiaohan Sun A single lens photometric machine vision (SLPMV) optical microbench is presented and built for fiber-to-chip coupling. By a rotation mechanics in SLPMV, the multi-view-camera can scan the various surface status of the chips coupled. To realize 3D imaging more explicitly, the modified photometric ste ... [Rev. Sci. Instrum. 83, 035105 (2012)] published Wed Mar 14, 2012.

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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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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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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Publication Date: 2012-03-16

Description: 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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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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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Publication Date: 2012-03-16

Description: 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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Publication Date: 2012-03-16

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

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: 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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Fluid transport in nanochannels induced by temperature gradients (2012)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: Chong Liu, Ya Lv, and Zhigang Li We investigate the mechanisms of fluid transport driven by temperature gradients in nanochannels through molecular dynamics simulations. It is found that the fluid-wall interaction is critical in determining the flow direction. In channels of very low surface energy, where the fluid-wall binding ene ... [J. Chem. Phys. 136, 114506 (2012)] published Thu Mar 15, 2012.

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

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In: Journal of Chemical Physics

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Publication Date: 2012-03-16

Description: Evgeniya Levy, Alexander Puzenko, Udo Kaatze, Paul Ben Ishai, and Yuri Feldman Whenever water interacts with another dipolar entity, a broadening of its dielectric relaxation occurs. Often this broadening can be described by the Cole-Cole (CC) spectral function. A new phenomenological approach has been recently presented [A. Puzenko, P. Ben Ishai, and Y. Feldman, Phys. Rev. Le ... [J. Chem. Phys. 136, 114502 (2012)] published Thu Mar 15, 2012.

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Diffusion, sedimentation, and rheology of concentrated suspensions of core-shell particles (2012)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-10

Description: Gustavo C. Abade, Bogdan Cichocki, Maria L. Ekiel-Jezewska, Gerhard Nagele, and Eligiusz Wajnryb Short-time dynamic properties of concentrated suspensions of colloidal core-shell particles are studied using a precise force multipole method which accounts for many-particle hydrodynamic interactions. A core-shell particle is composed of a rigid, spherical dry core of radius a surrounded by a unif ... [J. Chem. Phys. 136, 104902 (2012)] published Fri Mar 9, 2012.

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Comment on Minimum free-energy pathway of nucleation [J. Chem. Phys. 135, 134508 (2011)] (2012)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-10

Description: Jurn W. P. Schmelzer and Alexander S. Abyzov In their recent paper [J. Chem. Phys. 135, 134508 (2011)], Philippe and Blavette claimed to have found for the first timebased on minimum free energy considerationsthat the nucleation pathway in solid solutions involves a universal two-step behavior: nuclei sharply enrich up to near equilibrium valu ... [J. Chem. Phys. 136, 107101 (2012)] published Fri Mar 9, 2012.

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The long-range non-additive three-body dispersion interactions for the rare gases, alkali, and alkaline-earth atoms (2012)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-10

Description: Li-Yan Tang, Zong-Chao Yan, Ting-Yun Shi, James F. Babb, and J. Mitroy The long-range non-additive three-body dispersion interaction coefficients Z, Z, Z, and Z are computed for many atomic combinations using standard expressions. The atoms considered include hydrogen, the rare gases, the alkali atoms (up to Rb), and the alkaline-earth atoms (up to Sr). The term Z aris ... [J. Chem. Phys. 136, 104104 (2012)] published Fri Mar 9, 2012.

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Role of the Renner-Teller effect after core hole excitation in the dissociation dynamics of carbon dioxide dication (2012)

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In: Journal of Chemical Physics

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Publication Date: 2012-03-10

Description: J. Laksman, E. P. Mansson, C. Grunewald, A. Sankari, M. Gisselbrecht et al. The fragmentation of the doubly-charged carbon dioxide molecule is studied after photoexcitation to the C 1s2pi and O 1s2pi states using a multicoincidence ion-imaging technique. The bent component of the Renner-Teller split states populated in the 1s--〉 pi* resonant excitation at both the carbon an ... [J. Chem. Phys. 136, 104303 (2012)] published Fri Mar 9, 2012.

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A Tandetron as proton injector for the eye tumor therapy in Berlin (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-07

Description: J. Rohrich, T. Damerow, W. Hahn, U. Muller, U. Reinholz et al. The therapy of eye tumors with fast protons is an excellent tool giving very high local control rates. At the Helmholtz-Zentrum Berlin (HZB) almost 1800 patients were treated since 1998. A 2 MV Tandetron was installed as injector for the k = 132 HZB cyclotron. Using the standard 358 duoplasmatron io ... [Rev. Sci. Instrum. 83, 02B903 (2012)] published Mon Feb 6, 2012.

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Upgrade of the resonance ionization laser ion source at ISOLDE on-line isotope separation facility: New lasers and new ion beams (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-07

Description: V. N. Fedosseev, L.-E. Berg, D. V. Fedorov, D. Fink, O. J. Launila et al. The resonance ionization laser ion source (RILIS) produces beams for the majority of experiments at the ISOLDE on-line isotope separator. A substantial improvement in RILIS performance has been achieved through a series of upgrade steps: replacement of the copper vapor lasers by a Nd:YAG laser; repl ... [Rev. Sci. Instrum. 83, 02A903 (2012)] published Mon Feb 6, 2012.

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Comparison between off-resonance and electron Bernstein waves heating regime in a microwave discharge ion source (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-07

Description: G. Castro, D. Mascali, F. P. Romano, L. Celona, S. Gammino et al. A microwave discharge ion source (MDIS) operating at the Laboratori Nazionali del Sud of INFN, Catania has been used to compare the traditional electron cyclotron resonance (ECR) heating with an innovative mechanisms of plasma ignition based on the electrostatic Bernstein waves (EBW). EBW are obtain ... [Rev. Sci. Instrum. 83, 02B501 (2012)] published Mon Feb 6, 2012.

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Diagnostics of the ITER neutral beam test facility (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-07

Description: R. Pasqualotto, G. Serianni, P. Sonato, M. Agostini, M. Brombin et al. The ITER heating neutral beam (HNB) injector, based on negative ions accelerated at 1 MV, will be tested and optimized in the SPIDER source and MITICA full injector prototypes, using a set of diagnostics not available on the ITER HNB. The RF source, where the H/D production is enhanced by cesium eva ... [Rev. Sci. Instrum. 83, 02B103 (2012)] published Mon Feb 6, 2012.

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Ultrafast resonance-enhanced multiphoton ionization in the azabenzenes: Pyridine, pyridazine, pyrimidine, and pyrazine (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-08

Description: Timothy D. Scarborough, David B. Foote, and Cornelis J. G. J. Uiterwaal We report on the ultrafast photoionization of pyridine, pyridazine, pyrimidine, and pyrazine. These four molecules represent a systematic series of perturbations into the structure of a benzene ring which explores the substitution of a CH entity with a nitrogen atom, creating a heterocyclic structur ... [J. Chem. Phys. 136, 054309 (2012)] published Tue Feb 7, 2012.

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Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems (2012)

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In: Journal of Chemical Physics

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Publication Date: 2012-02-09

Description: Lee M. J. Huntington, Andreas Hansen, Frank Neese, and Marcel Nooijen We have recently introduced a parameterized coupled-cluster singles and doubles model (pCCSD(alpha, beta)) that consists of a bivariate parameterization of the CCSD equations and is inspired by the coupled electron pair approximations. In our previous work, it was demonstrated that the pCCSD(1, 1) m ... [J. Chem. Phys. 136, 064101 (2012)] published Wed Feb 8, 2012.

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First principles analysis of the initial oxidation of Si(001) and Si(111) surfaces terminated with H and CH (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-09

Description: Huashan Li, Zhibin Lin, Zhigang Wu, and Mark T. Lusk Transition state analyses have been carried out within a density functional theory setting to explain and quantify the distinctly different ways in which hydrogen and methyl terminations serve to protect silicon surfaces from the earliest onset of oxidation. We find that oxidation occurs via direct ... [J. Chem. Phys. 136, 064507 (2012)] published Wed Feb 8, 2012.

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Mesoscopic analysis of Gibbs' criterion for sessile nanodroplets on trapezoidal substrates (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-09

Description: F. Dutka, M. Napiorkowski, and S. Dietrich By taking into account precursor films accompanying nanodroplets on trapezoidal substrates we show that on a mesoscopic level of description one does not observe the phenomenon of liquid-gas-substrate contact line pinning at substrate edges. This phenomenon is present in a macroscopic description an ... [J. Chem. Phys. 136, 064702 (2012)] published Wed Feb 8, 2012.

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Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-09

Description: Florian Goltl and Jurgen Hafner The structural and energetic properties of purely siliceous, proton-, and Cu- and Co-exchanged chabazite have been studied using periodic density-functional (DFT) calculations with both conventional gradient-corrected exchange-correlation functionals and hybrid functionals mixing exact (i.e., Hartre ... [J. Chem. Phys. 136, 064501 (2012)] published Wed Feb 8, 2012.

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The role of structure in the nonlinear mechanics of cross-linked semiflexible polymer networks (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-09

Description: Nicholas Agung Kurniawan, Soren Enemark, and Raj Rajagopalan The microstructural basis of the characteristic nonlinear mechanics of biopolymer networks remains unclear. We present a 3D network model of realistic, cross-linked semiflexible fibers to study strain-stiffening and the effect of fiber volume-occupancy. We identify two structural parameters, namely, ... [J. Chem. Phys. 136, 065101 (2012)] published Wed Feb 8, 2012.

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Development of compact linear accelerator in KBSI (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-09

Description: Jang-Hee Yoon, Byoung-Seob Lee, Seyong Choi, Jin Yong Park, Jung-Woo Ok et al. The compact linear accelerator using a 28 GHz ECRIS is under construction in KBSI, South Korea. The main capability of this facility is the production of fast neurons for the neutron radiography. The designing of a superconducting magnet, microwave transmission system, beam extraction, and plasma ch ... [Rev. Sci. Instrum. 83, 02A315 (2012)] published Wed Feb 8, 2012.

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Analysis of temporal jitter in a copper vapor laser system (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-09

Description: D. Durga Praveen Kumar, L. M. Gantayet, Sunita Singh, A. S. Rawat, Paramjit Rana et al. Temporal jitter in a magnetic pulse compression based copper vapor laser (CVL) system is analyzed by considering ripple present in the input dc power supply and ripple present in the magnetic core resetting power supply. It is shown that the jitter is a function of the ratio of operating voltage to ... [Rev. Sci. Instrum. 83, 025105 (2012)] published Wed Feb 8, 2012.

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Production of rare isotope beams at the Texas A&M University Cyclotron Institute (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-08

Description: G. Tabacaru, D. P. May, J. Arje, G. Chubarian, H. Clark et al. The Cyclotron Institute at Texas A&M is currently configuring a scheme for the production of radioactive-ion beams that incorporates a light-ion guide and a heavy-ion guide coupled with an electron-cyclotron-resonance ion source constructed for charge-breeding. This scheme is part of an upgrade to t ... [Rev. Sci. Instrum. 83, 02A905 (2012)] published Tue Feb 7, 2012.

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A nanopositioner for scanning probe microscopy: The KoalaDrive (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-08

Description: Vasily Cherepanov, Peter Coenen, and Bert Voigtlander We present a new type of piezoelectric nanopositioner called KoalaDrive which can have a diameter less than 2.5 mm and a length smaller than 10 mm. The new operating principle provides a smooth travel sequence and avoids shaking which is intrinsic to nanopositioners based on inertial motion with saw ... [Rev. Sci. Instrum. 83, 023703 (2012)] published Tue Feb 7, 2012.

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Design of the injection beamline for the Californium Rare Isotope Breeder Upgrade electron beam ion source charge breeder (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-08

Description: C. A. Dickerson, B. Mustapha, S. Kondrashev, P. N. Ostroumov, G. Savard et al. The design of the ion injection line connecting the electron beam ion source (EBIS) charge breeder and the Californium Rare Isotope Breeder Upgrade radio frequency quadrupole cooler-buncher at the Argonne Tandem Linear Accelerator System was investigated with particle tracking simulations. The injec ... [Rev. Sci. Instrum. 83, 02A502 (2012)] published Tue Feb 7, 2012.

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The effect of gas mixing and biased disc voltage on the preglow transient of electron cyclotron resonance ion source (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-08

Description: O. Tarvainen, V. Toivanen, J. Komppula, T. Kalvas, and H. Koivisto The effect of gas mixing and biased disc voltage on the preglow of electron cyclotron resonance ion source plasma has been studied with the AECR-U type 14 GHz ion source. It was found that gas mixing has a significant effect on the preglow. The extracted transient beam currents and efficiency of the ... [Rev. Sci. Instrum. 83, 02A314 (2012)] published Tue Feb 7, 2012.

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The dependence of extracted current on discharge gas pressure in neutral beam ion sources on HL-2A tokamak (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-08

Description: H. L. Wei, J. Y. Cao, J. Rao, G. J. Lei, S. F. Jiang et al. The discharge gas pressure is a key factor to influence the extracted current of ion source. In this paper, the dependence of extracted current on discharge gas pressure was investigated in detail at different arc discharge currents. The discharge gas pressure with a very broad range (0.1 Pa2.7 Pa) ... [Rev. Sci. Instrum. 83, 023302 (2012)] published Tue Feb 7, 2012.

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Communication: Angle-resolved thermal dissociative sticking of CH on Pt(111): Further indication that rotation is a spectator to the gas-surface reaction dynamics (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-10

Description: J. K. Navin, S. B. Donald, D. G. Tinney, G. W. Cushing, and I. Harrison Effusive molecular beam measurements of angle-resolved thermal dissociative sticking coefficients for CH impinging on a Pt(111) surface, at a temperature of 700 K, are reported and compared to theoretical predictions. The reactivity falls off steeply as the molecular angle of incidence increases awa ... [J. Chem. Phys. 136, 061101 (2012)] published Thu Feb 9, 2012.

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Gas-phase structures of neutral silicon clusters (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-10

Description: Marko Haertelt, Jonathan T. Lyon, Pieterjan Claes, Jorg de Haeck, Peter Lievens et al. Vibrational spectra of neutral silicon clusters Si, in the size range of n = 610 and for n = 15, have been measured in the gas phase by two fundamentally different IR spectroscopic methods. Silicon clusters composed of 8, 9, and 15 atoms have been studied by IR multiple photon dissociation spectrosc ... [J. Chem. Phys. 136, 064301 (2012)] published Thu Feb 9, 2012.

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New laser setup for the selective isotope production and investigation in a laser ion source at the IRIS (Investigation of Radioactive Isotopes on Synchrocyclotron) facility (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-09

Description: A. E. Barzakh, D. V. Fedorov, V. S. Ivanov, P. L. Molkanov, V. N. Panteleev et al. New laser installation for the resonance ionization spectroscopy in a laser ion source and for rare isotope production has been recently put into operation at the IRIS (Investigation of Radioactive Isotopes on Synchrocyclotron) facility (Petersburg Nuclear Physics Institute, Gatchina). This is a sig ... [Rev. Sci. Instrum. 83, 02B306 (2012)] published Wed Feb 8, 2012.

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Effects of electrode geometry on the ion beam extraction of closed drift type anode layer linear ion source (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-09

Description: Seunghun Lee, Jong-Kuk Kim, and Do-Geun Kim Closed drift type anode layer linear ion source was investigated with focusing on the electrode geometry effects on ion beam emission and anode layer formation. In the electrode geometry, the discharge gap between anode and cathode plays an important role to control anode layer formation as well as ... [Rev. Sci. Instrum. 83, 02B703 (2012)] published Wed Feb 8, 2012.

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Light ion source for proton/deuteron production at CEA Saclay for the Spiral2 project (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-09

Description: O. Tuske, G. Adroit, O. Delferriere, J-F. Denis, Y. Gauthier et al. The production of rare radioactive ion beam (RIB) far from the valley of stability is one of the final purposes of the Spiral2 facility in Caen. The RIB will be produced by impinging a deuteron beam onto a carbon sample to produce a high neutron flux, which will interact with a uranium target. The p ... [Rev. Sci. Instrum. 83, 02A316 (2012)] published Wed Feb 8, 2012.

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Note: A signal-to-noise ratio enhancement based on wafer light irradiation system for optical modulation spectroscopy measurement (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-09

Description: H. Chouaib and P. V. Kelly We have recently found that the magnitude of the photoreflectance (PR) signal DeltaR/R on silicon wafers depends on the duration of continuous probe or pump beams irradiation. This temporal behavior of the DeltaR/R signal is attributed to the defects related electronic states at the Si/ SiO interfac ... [Rev. Sci. Instrum. 83, 026104 (2012)] published Wed Feb 8, 2012.

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A plastic miniature x-ray emission spectrometer based on the cylindrical von Hamos geometry (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-09

Description: B. A. Mattern, G. T. Seidler, M. Haave, J. I. Pacold, R. A. Gordon et al. We present a short working distance miniature x-ray emission spectrometer (miniXES) based on the cylindrical von Hamos geometry. We describe the general design principles for the spectrometer and detail a specific implementation that covers Kbeta and valence level emission from Fe. Large spatial and ... [Rev. Sci. Instrum. 83, 023901 (2012)] published Wed Feb 8, 2012.

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How to impose stick boundary conditions in coarse-grained hydrodynamics of Brownian colloids and semi-flexible fiber rheology (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-11

Description: Robert D. Groot Long-range hydrodynamics between colloidal particles or fibers is modelled by the fluid particle model. Two methods are considered to impose the fluid boundary conditions at colloidal surfaces. In the first method radial and transverse friction forces between particle and solvent are applied such th ... [J. Chem. Phys. 136, 064901 (2012)] published Fri Feb 10, 2012.

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Electronic states and the influence of oxygen addition on the optical absorption behaviour of manganese phthalocyanine (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-11

Description: R. Friedrich, T. Hahn, J. Kortus, M. Fronk, F. Haidu et al. The effects of electronic states and air exposure on the spectroscopic properties of manganese phthalocyanine (MnPc) have been examined. The observed features of the Q-band in the absorption spectra can be explained by intrinsic electronic properties of MnPc, i.e., the formation of singly charged mo ... [J. Chem. Phys. 136, 064704 (2012)] published Fri Feb 10, 2012.

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Erratum: Theoretical predictions of properties and gas-phase chromatography behaviour of bromides of group-5 elements Nb, Ta, and element 105, Db [J. Chem. Phys. 136, 034308 (2012)] (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-11

Description: V. Pershina and J. Anton Abstract not available. [J. Chem. Phys. 136, 069901 (2012)] published Fri Feb 10, 2012.

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Mechanism of OH radical hydration: A comparative computational study of liquid and supercritical solvent (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-11

Description: Dorota Swiatla-Wojcik and Joanna Szala-Bilnik Flexible models of the radical and water molecules including short-range interaction of hydrogen atoms have been employed in molecular dynamic simulation to understand mechanism of OH hydration in aqueous systems of technological importance. A key role of H-bond connectivity patterns of water molecu ... [J. Chem. Phys. 136, 064510 (2012)] published Fri Feb 10, 2012.

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New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-11

Description: Maximiliano Rossa, Ivan Cabanillas-Vidosa, Gustavo A. Pino, and Juan C. Ferrero The adiabatic ionization potential of the BaOH radical, as generated in a laser vaporization-supersonic expansion source has been determined by laser photoionization experiments to be (4.55 0.03) eV. This value supports the three lowest out of seven previous experimental estimates, the former rangi ... [J. Chem. Phys. 136, 064303 (2012)] published Fri Feb 10, 2012.

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Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-11

Description: Brandon C. Wood, Tadashi Ogitsu, and Eric Schwegler We perform density-functional theory calculations on model surfaces to investigate the interplay between the morphology, electronic structure, and chemistry of oxygen- and hydroxyl-rich surfaces of InP(001) and GaP(001). Four dominant local oxygen topologies are identified based on the coordination ... [J. Chem. Phys. 136, 064705 (2012)] published Fri Feb 10, 2012.

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Absorption by DNA single strands of adenine isolated in vacuo: The role of multiple chromophores (2012)

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In: Journal of Chemical Physics

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Publication Date: 2012-02-11

Description: Lisbeth Munksgaard Nielsen, Sara Ovad Pedersen, Maj-Britt Suhr Kirketerp, and Steen Brondsted Nielsen The degree of electronic coupling between DNA bases is a topic being up for much debate. Here we report on the intrinsic electronic properties of isolated DNA strands in vacuo free of solvent, which is a good starting point for high-level excited states calculations. Action spectra of DNA single str ... [J. Chem. Phys. 136, 064302 (2012)] published Fri Feb 10, 2012.

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Critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point using the combination of the Tompa model and the van der Waals equation (2012)

American Institute of Physics (AIP)

In: Journal of Chemical Physics

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Publication Date: 2012-02-11

Description: Mustafa Gencaslan and Mustafa Keskin We combine the modified Tompa model with the van der Waals equation to study critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point. The van Laar point is coined by Meijer and it is the only point at which the mathematical double point curve is stabl ... [J. Chem. Phys. 136, 064106 (2012)] published Fri Feb 10, 2012.

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Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses (2012)

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In: Journal of Chemical Physics

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Publication Date: 2012-02-11

Description: Shampa Raghunathan and Mathias Nest Explicitly time-dependent density functional theory (TDDFT) is a formally exact theory, which can treat very large systems. However, in practice it is used almost exclusively in the adiabatic approximation and with standard ground state functionals. Therefore, if combined with coherent control theor ... [J. Chem. Phys. 136, 064104 (2012)] published Fri Feb 10, 2012.

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Kinetic pathways to peptide aggregation on surfaces: The effects of beta-sheet propensity and surface attraction (2012)

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In: Journal of Chemical Physics

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Publication Date: 2012-02-11

Description: Alex Morriss-Andrews and Joan-Emma Shea Mechanisms of peptide aggregation on hydrophobic surfaces are explored using molecular dynamics simulations with a coarse-grained peptide representation. Systems of peptides are studied with varying degrees of backbone rigidity (a measure of beta-sheet propensity) and degrees of attraction between t ... [J. Chem. Phys. 136, 065103 (2012)] published Fri Feb 10, 2012.

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Constant tip-surface distance with atomic force microscopy via quality factor feedback (2012)

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In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: Lin Fan, Daniel Potter, and Todd Sulchek The atomic force microscope (AFM) is a powerful and widely used instrument to image topography and measure forces at the micrometer and nanometer length scale. Because of the high degree of operating accuracy required of the instrument, small thermal and mechanical drifts of the cantilever and piezo ... [Rev. Sci. Instrum. 83, 023706 (2012)] published Fri Feb 10, 2012.

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Nanostructure operations by means of the liquid metal ion sources (2012)

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In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: I. S. Gasanov and I. I. Gurbanov Characteristics of a disperse phase of liquid metal ion source on the basis of various working substances are investigated. It is revealed that generation of the charged particles occurs in the threshold image and is simultaneously accompanied by excitation of capillary instability on a surface of t ... [Rev. Sci. Instrum. 83, 02B906 (2012)] published Fri Feb 10, 2012.

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A close-coupling multi-antenna type radio frequency driven ion source (2012)

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In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: Y. Oka and T. Shoji A newly close coupling multi-antenna type radio frequency driven ion source is tested for the purpose of essentially improving plasma coupling on the basis of our old type ion source, which reuses a NNBI (negative ion source for neutral beam injection) ion source used in 1/5th scale of the Large Hel ... [Rev. Sci. Instrum. 83, 02B106 (2012)] published Fri Feb 10, 2012.

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Concepts for the magnetic design of the MITICA neutral beam test facility ion accelerator (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: G. Chitarin, P. Agostinetti, N. Marconato, D. Marcuzzi, E. Sartori et al. The megavolt ITER injector concept advancement neutral injector test facility will be constituted by a RF-driven negative ion source and by an electrostatic Accelerator, designed to produce a negative Ion with a specific energy up to 1 MeV. The beam is then neutralized in order to obtain a focused 1 ... [Rev. Sci. Instrum. 83, 02B107 (2012)] published Fri Feb 10, 2012.

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New methods for high current fast ion beam production by laser-driven acceleration (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: D. Margarone, J. Krasa, J. Prokupek, A. Velyhan, L. Torrisi et al. An overview of the last experimental campaigns on laser-driven ion acceleration performed at the PALS facility in Prague is given. Both the 2 TW, sub-nanosecond iodine laser system and the 20 TW, femtosecond Ti:sapphire laser, recently installed at PALS, are used along our experiments performed in t ... [Rev. Sci. Instrum. 83, 02B307 (2012)] published Fri Feb 10, 2012.

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Improvement of efficiency and temperature control of induction heating vapor source on electron cyclotron resonance ion source (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: T. Takenaka, R. Kiriyama, M. Muramatsu, A. Kitagawa, T. Uchida et al. An electron cyclotron resonance ion source (ECRIS) is used to generate multicharged ions for many kinds of the fields. We have developed an evaporator by using induction heating method that can generate pure vapor from solid state materials in ECRIS. We develop the new matching and protecting circui ... [Rev. Sci. Instrum. 83, 02A327 (2012)] published Fri Feb 10, 2012.

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Sheath structure in negative ion sources for fusion (invited) (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: R. McAdams, D. B. King, A. J. T. Holmes, and E. Surrey In fusion negative ion sources, the negative ions are formed on the caesiated plasma grid predominantly by hydrogen atoms from the plasma. The space charge of the negative ions leaving the wall is not fully compensated by incoming positive ions and at high enough emission a virtual cathode is formed ... [Rev. Sci. Instrum. 83, 02B109 (2012)] published Fri Feb 10, 2012.

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A 3D Monte Carlo code for the modeling of plasma dynamics and beam formation mechanism in electron cyclotron resonance ion sources (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: L. Neri, D. Mascali, L. Celona, S. Gammino, and G. Ciavola The code here presented is the first part of a Monte Carlo (MC) self-consistent 3D plasma simulator. It is yet able to solve the equation of motion for thousands of independent charged particles. The procedure allows to understand the consequences of each phenomenon introduced in the evolution steps ... [Rev. Sci. Instrum. 83, 02A330 (2012)] published Fri Feb 10, 2012.

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Development of DRAGON electron cyclotron resonance ion source at Institute of Modern Physics (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: W. Lu, D. Z. Xie, X. Z. Zhang, B. Xiong, L. Ruan et al. A new room temperature electron cyclotron resonance (ECR) ion source, DRAGON, is under construction at IMP. DRAGON is designed to operate at microwaves of frequencies of 14.518 GHz. Its axial solenoid coils are cooled with evaporative medium to provide an axial magnetic mirror field of 2.5 T at the ... [Rev. Sci. Instrum. 83, 02A328 (2012)] published Fri Feb 10, 2012.

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Development of low-energy and high-current-density ion beam system (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: H. Sakakita, S. Kiyama, Y. Hirano, H. Koguchi, T. Shimada et al. A low-energy ion beam system operating at a dc voltage of less than 300 V was developed using an ion source with a multicusp magnetic field. A high-current-density ion beam of 6.9 mA/cm was successfully extracted at the electrode. The beam extraction characteristics for flat and concave electrodes w ... [Rev. Sci. Instrum. 83, 02B708 (2012)] published Fri Feb 10, 2012.

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Use of the focusing multi-slit ion optical system at RUssian Diagnostic Injector (RUDI) (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: A. Listopad, J. Coenen, V. Davydenko, A. Ivanov, V. Mishagin et al. The upgrade of the diagnostic neutral beam injector RUDI in 2010 was performed to increase the beam density at the focal plane in accordance with the requirements of charge-exchange recombination spectroscopy diagnostics. A new focusing ion-optical system (IOS) with slit beamlets and an enlarged ape ... [Rev. Sci. Instrum. 83, 02B707 (2012)] published Fri Feb 10, 2012.

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A 2.45 GHz electron cyclotron resonance proton ion source and a dual-lens low energy beam transport (2012)

American Institute of Physics (AIP)

In: Review of Scientific Instruments

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Publication Date: 2012-02-11

Description: W. H. Zhang, H. Y. Ma, Y. Yang, Q. Wu, X. Z. Zhang et al. The structure and preliminary commissioning results of a new 2.45 GHz ECR proton ion source and a dual-lens low energy beam transport (LEBT) system are presented in this paper. The main magnetic field of the ion source is provided by a set of permanent magnets with two small electro-solenoid magnets ... [Rev. Sci. Instrum. 83, 02A329 (2012)] published Fri Feb 10, 2012.

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