Search Results - (Author, Cooperation:K. Refson)

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  1. 1
    K. Lejaeghere ; G. Bihlmayer ; T. Bjorkman ; P. Blaha ; S. Blugel ; V. Blum ; D. Caliste ; I. E. Castelli ; S. J. Clark ; A. Dal Corso ; S. de Gironcoli ; T. Deutsch ; J. K. Dewhurst ; I. Di Marco ; C. Draxl ; M. Dulak ; O. Eriksson ; J. A. Flores-Livas ; K. F. Garrity ; L. Genovese ; P. Giannozzi ; M. Giantomassi ; S. Goedecker ; X. Gonze ; O. Granas ; E. K. Gross ; A. Gulans ; F. Gygi ; D. R. Hamann ; P. J. Hasnip ; N. A. Holzwarth ; D. Iusan ; D. B. Jochym ; F. Jollet ; D. Jones ; G. Kresse ; K. Koepernik ; E. Kucukbenli ; Y. O. Kvashnin ; I. L. Locht ; S. Lubeck ; M. Marsman ; N. Marzari ; U. Nitzsche ; L. Nordstrom ; T. Ozaki ; L. Paulatto ; C. J. Pickard ; W. Poelmans ; M. I. Probert ; K. Refson ; M. Richter ; G. M. Rignanese ; S. Saha ; M. Scheffler ; M. Schlipf ; K. Schwarz ; S. Sharma ; F. Tavazza ; P. Thunstrom ; A. Tkatchenko ; M. Torrent ; D. Vanderbilt ; M. J. van Setten ; V. Van Speybroeck ; J. M. Wills ; J. R. Yates ; G. X. Zhang ; S. Cottenier
    American Association for the Advancement of Science (AAAS)
    Published 2016
    Staff View
    Publication Date:
    2016-03-26
    Publisher:
    American Association for the Advancement of Science (AAAS)
    Print ISSN:
    0036-8075
    Electronic ISSN:
    1095-9203
    Topics:
    Biology
    Chemistry and Pharmacology
    Computer Science
    Medicine
    Natural Sciences in General
    Physics
    Published by:
    http://www.aaas.org/

    Latest Papers from Table of Contents or Articles in Press
  2. 2
    Staff View
    Publication Date:
    2018-06-16
    Publisher:
    American Association for the Advancement of Science (AAAS)
    Electronic ISSN:
    2375-2548
    Topics:
    Natural Sciences in General
    Published by:
    http://www.aaas.org/

    Latest Papers from Table of Contents or Articles in Press
  3. 3
    Skipper, N. T. ; Refson, K. ; McConnell, J. D. C.

    College Park, Md. : American Institute of Physics (AIP)
    Published 1991
    Staff View
    ISSN:
    1089-7690
    Source:
    AIP Digital Archive
    Topics:
    Physics
    Chemistry and Pharmacology
    Notes:
    Monte Carlo computer simulation has been used to study water confined between the layers of 2:1 clay minerals. The model systems are based on natural Mg and Na smectites. The simulation cells contain one clay layer, 64 water molecules and four magnesium or eight sodium interlayer cations. These atoms and molecules interact with each other through a new set of effective pair potentials, which we discuss. The calculations are conducted in constant (N,p,T) ensembles, at T=300 K and with a uniaxial pressure, p, of 1 M Pa applied normal to the clay sheets. All the molecules, including the clay sheets, are therefore allowed to move during the simulations. The calculated equilibrium layer spacing is 14.7±0.1 A(ring) with interlayer Mg2+ and 14.2±0.1 A(ring) with interlayer Na+. These spacings compare with experimental values of 15.1 A(ring) and 14.5 A(ring), measured for Mg and Na saturated Chambers montmorillonite, at 79% relative humidity. The corresponding densities and average potential energies of the interlayer water molecules are 1.38±0.04 g cm−3 and −17.63±0.02 kcal mol−1, respectively, for Mg smectite and 1.14±0.04 g cm−3 and −11.77±0.02 kcal mol−1, respectively, for Na smectite. We analyze and compare the interlayer structures in the two systems.
    Type of Medium:
    Electronic Resource
    URL:
    http://dx.doi.org/10.1063/1.460175

    Articles: DFG German National Licenses
  4. 4
    Refson, K. ; Pawley, G.S.

    Amsterdam : Elsevier
    Staff View
    ISSN:
    0010-4655
    Source:
    Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics:
    Computer Science
    Physics
    Type of Medium:
    Electronic Resource
    URL:
    http://linkinghub.elsevier.com/retrieve/pii/0010-4655(91)90100-Y

    Articles: DFG German National Licenses
  5. 5
    Staff View
    ISSN:
    0009-2614
    Source:
    Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics:
    Chemistry and Pharmacology
    Physics
    Type of Medium:
    Electronic Resource
    URL:
    http://linkinghub.elsevier.com/retrieve/pii/0009-2614(90)87267-U

    Articles: DFG German National Licenses
  6. 6
    Refson, K.

    Amsterdam : Elsevier
    Staff View
    ISSN:
    0378-4363
    Source:
    Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics:
    Physics
    Type of Medium:
    Electronic Resource
    URL:
    http://linkinghub.elsevier.com/retrieve/pii/0378-4363(85)90158-5

    Articles: DFG German National Licenses