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  • 2015-2019  (1)
  • 1995-1999  (2)
  • 1
    Publication Date: 2015-02-24
    Description: The evolution of galaxies is connected to the growth of supermassive black holes in their centers. During the quasar phase, a huge luminosity is released as matter falls onto the black hole, and radiation-driven winds can transfer most of this energy back to the host galaxy. Over five different epochs, we detected the signatures of a nearly spherical stream of highly ionized gas in the broadband x-ray spectra of the luminous quasar PDS 456. This persistent wind is expelled at relativistic speeds from the inner accretion disk, and its wide aperture suggests an effective coupling with the ambient gas. The outflow's kinetic power larger than 10(46) ergs per second is enough to provide the feedback required by models of black hole and host galaxy coevolution.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Nardini, E -- Reeves, J N -- Gofford, J -- Harrison, F A -- Risaliti, G -- Braito, V -- Costa, M T -- Matzeu, G A -- Walton, D J -- Behar, E -- Boggs, S E -- Christensen, F E -- Craig, W W -- Hailey, C J -- Matt, G -- Miller, J M -- O'Brien, P T -- Stern, D -- Turner, T J -- Ward, M J -- New York, N.Y. -- Science. 2015 Feb 20;347(6224):860-3. doi: 10.1126/science.1259202.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Astrophysics Group, School of Physical and Geographical Sciences, Keele University, Keele, Staffordshire ST5 5BG, UK. e.nardini@keele.ac.uk. ; Astrophysics Group, School of Physical and Geographical Sciences, Keele University, Keele, Staffordshire ST5 5BG, UK. Center for Space Science and Technology, University of Maryland Baltimore County, 1000 Hilltop Circle, Baltimore, MD 21250, USA. ; Cahill Center for Astronomy and Astrophysics, California Institute of Technology, Pasadena, CA 91125, USA. ; Istituto Nazionale di Astrofisica, Osservatorio Astrofisico di Arcetri, Largo Enrico Fermi 5, I-50125 Firenze, Italy. Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138, USA. ; INAF, Osservatorio Astronomico di Brera, Via Bianchi 46, I-23807 Merate (LC), Italy. ; Astrophysics Group, School of Physical and Geographical Sciences, Keele University, Keele, Staffordshire ST5 5BG, UK. ; Cahill Center for Astronomy and Astrophysics, California Institute of Technology, Pasadena, CA 91125, USA. Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, USA. ; Department of Physics, Technion, Haifa 32000, Israel. ; Space Science Laboratory, University of California, Berkeley, CA 94720, USA. ; Danmarks Tekniske Universitet Space-National Space Institute, Technical University of Denmark, Elektrovej 327, 2800 Lyngby, Denmark. ; Lawrence Livermore National Laboratory, Livermore, CA 94550, USA. ; Columbia Astrophysics Laboratory, Columbia University, New York, NY 10027, USA. ; Dipartimento di Matematica e Fisica, Universita degli Studi Roma Tre, Via della Vasca Navale 84, I-00146 Roma, Italy. ; Department of Astronomy, University of Michigan, Ann Arbor, MI 48109, USA. ; Department of Physics and Astronomy, University of Leicester, University Road, Leicester LE1 7RH, UK. ; Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, USA. ; Physics Department, University of Maryland Baltimore County, 1000 Hilltop Circle, Baltimore, MD 21250, USA. Eureka Scientific Inc., 2452 Delmer Street Suite 100, Oakland, CA 94602, USA. ; Department of Physics, University of Durham, South Road, Durham DH1 3LE, UK.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/25700515" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 2
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A theoretical model to investigate chemical processes in solution is described. It is based on the use of a coupled density functional/molecular mechanics Hamiltonian. The most interesting feature of the method is that it allows a detailed study of the solute's electronic distribution and of its fluctuations. We present the results for isothermal-isobaric constant-NPT Monte Carlo simulation of a water molecule in liquid water. The quantum subsystem is described using a double-zeta quality basis set with polarization orbitals and nonlocal exchange-correlation corrections. The classical system is constituted by 128 classical TIP3P or Simple Point Charge (SPC) water molecules. The atom-atom radial distribution functions present a good agreement with the experimental curves. Differences with respect to the classical simulation are discussed. The instantaneous and the averaged polarization of the quantum molecule are also analyzed. © 1996 by John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new approach to carry out molecular dynamics simulations of chemical reactions in solution using combined density functional theory/molecular mechanics potentials is presented. We focus our attention on the analysis of reactive trajectories, dynamic solvent effects and transmission coefficient rather than on the evaluation of free energy which is another important topic that will be examined elsewhere. In a previous paper we have described the generalities of this hybrid molecular dynamics method and it has been employed to investigate low energy barrier proton transfer process in water. The study of processes with activation energies larger than a few kT requires the use of specific techniques adapted to "rare events" simulations. We describe here a method that consists in the simulation of short trajectories starting from an equilibrated transition state in solution, the structure of which has been approximately established. This calculation is particularly efficient when carried out with parallel computers since the study of a reactive process is decomposed in a set of short time trajectories that are completely independent. The procedure is close to that used by other authors in the context of classical molecular dynamics but present the advantage of describing the chemical system with rigorous quantum mechanical calculations. It is illustrated through the study of the first reaction step in electrophilic bromination of ethylene in water. This elementary process is representative of many charge separation reactions for which static and dynamic solvent effects play a fundamental role. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
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