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  • 1
    Electronic Resource
    Electronic Resource
    The structure and spectroscopy of monolayers of water on MgO: An ab initio study (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 3344-3350 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure and energetics of a monolayer of water on a perfect MgO substrate is investigated by ab initio calculations. Several minima in the potential energy surface were found including both physisorbed and chemisorbed states in which one third of the water molecules were dissociated. In the more stable of the physisorbed states, the water molecules were not all parallel to the surface, but some showed hydrogen bonding with surface oxygen ions. Even in the physisorbed state, the geometry of these surface H-bonded water molecules were distorted relative to the bulk. One of the stable chemisorbed states was the same as that found in earlier work by Giordano et al. [Phys. Rev. Lett. 81, 1271 (1998)]. Two more stable chemisorbed structures were found in which strong hydrogen bonds to the hydroxide ions in the water layer were formed. The existence of different minima appears to be the result of a subtle interplay between hydrogen bonding between adsorbed species and with the surface oxide ions. Harmonic vibrational frequencies were determined for both a chemisorbed and a physisorbed states and spectroscopic features which should discriminate between chemisorbed and physisorbed states are identified. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1287276
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  • 2
    Electronic Resource
    Electronic Resource
    A vectorisable algorithm for calculating three-body interactions
    Amsterdam : Elsevier
    Computer Physics Communications 62 (1991), S. 179-186 
    Details
    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)90093-Z
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  • 3
    Electronic Resource
    Electronic Resource
    Displacement and distortion of the ammonium ion in rotational transition states in ammonium fluoride and ammonium chloride (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 5861-5865 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio density functional calculations have been carried out on ammonium fluoride to determine the equilibrium structure and the transition state for rotation of the ammonium ion. The calculated equilibrium geometry agrees satisfactorily with crystallographic data. Optimization of the crystal geometry in the transition state for rotation results in significant distortion and displacement of the ammonium ion within the unit cell. Upon reexamination of the rotational transition states in ammonium chloride, similar distortion and displacement of the ammonium ion are found. The rotation process is similar to a carousel motion, in which the ion moves along the rotation axis and changes shape as it rotates. These results show that rigid ion models for ammonium ion rotational dynamics in crystals are, at best, incomplete. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478485
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  • 4
    Electronic Resource
    Electronic Resource
    The relative susceptibility of some cucurbits to an Iranian isolate of Phytophthora drechsleri (1982)
    Oxford, UK : Blackwell Publishing Ltd
    Plant pathology 31 (1982), S. 0 
    Details
    ISSN: 1365-3059
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: When zoospores of Phytophthora drechsleri were added to a hydroponic medium in which roots of cucurbit plants were immersed, marrow and pumpkin (Cucurbita spp.) remained symptomless but cantaloup, melon and cucumber (Cucumis spp.) wilted. Symptom development was proportional to the logarithm of day number after inoculation and approximately proportional to the logarithm of zoospore number in cantaloup and melon but not cucumber which was also less susceptible. The fungus became established preferentially in the hypocotyls of cantaloups. Ten times as many chlamydospores differentiated on infected cantaloup hypocotyls as on lupin roots when both tissues were buried in moist soil.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1365-3059.1982.tb01272.x
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  • 5
    Electronic Resource
    Electronic Resource
    Grand-canonical simulations of solvated ideal fermions. Evidence for phase separation (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 9249-9257 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A novel scheme to perform finite-temperature grand-canonical simulations of ideal fermions in arbitrary external potentials is introduced. This scheme is based on the evaluation of the grand-canonical function of lattice fermions. As an application, we present results on the phase behavior of a mixture of fermions and hard spheres. A simple analytic model of solvated fermions in a hard-sphere fluid is also studied. We address here the possibility of phase separation between a pure delocalized phase of fermions and a homogeneous solution of solvated fermions. These calculations indicate that the homogeneous phase is expected to be stable only at low fermion concentration and low thermal wavelengths. The fermion simulations indicate that such phase separation is a likely scenario.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463300
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  • 6
    Electronic Resource
    Electronic Resource
    THE OXIDATION OF NIAL: What Can We Learn from Ab Initio Calculations? (2005)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Materials Research 35 (2005), S. 167-207 
    Details
    ISSN: 1531-7331
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: We review here the theory of the early stages of oxidation of the (110) surface of Ni1x Alx, based on ab initio calculations using a plane-wave pseudopotential method. The clean surface and several oxidized surfaces have been investigated, with oxygen coverages up to 2ML of oxygen (1ML = 3 O atoms per 2 surface Al atoms). The theory to date is a description in terms of equilibrium thermodynamics, with a comparison of the free energies of several surfaces of different composition, implemented at the atomic scale. Three environmental parameters are singled out as control variables in this treatment, namely the alloy composition x (assumed to be near 0.5), the temperature T and the partial pressure of oxygen pO2. With certain reasonable approximations an analytic formula for the surface energy ?? is derived in terms of these variables and some constants that are calculated ab initio together with others that are derived from experimental thermodynamic tables. At oxygen pressures just above the threshold for bulk oxidation of NiAl, the calculations explain the observed formation of a thin film of alumina in place of NiAl surface layers, with the consequent dissolution of Ni into the bulk. Ab initio calculations illustrate how the energetics of supplying Al to the surface depends on bulk stoichiometry, which alters the relative stability of different surface oxidation states so as to favour oxidation more if the alloy is Al-rich than if it is Ni-rich.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1146/annurev.matsci.35.101503.091652
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  • 7
    Electronic Resource
    Electronic Resource
    The effect of molecular shape anisotropy on surface melting
    Amsterdam : Elsevier
    Surface Science 302 (1994), S. L331-L335 
    Details
    ISSN: 0039-6028
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0039-6028(94)90830-3
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  • 8
    Electronic Resource
    Electronic Resource
    Sialyl Lewisx expression on IgG in rheumatoid arthritis and other arthritic conditions: a preliminary study (1998)
    Springer
    Glycoconjugate journal 15 (1998), S. 1149-1154 
    Details
    ISSN: 1573-4986
    Keywords: sialyl Lewisx ; IgG ; arthritis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Both infiltrating leukocytes and soluble immunoglobulin form aggregates in synovial fluid during the inflammatory process in rheumatoid arthritis (RA). Some of these changes are probably mediated by the adhesion molecule, E-selectin, which increases its expression with disease activity. As glycosylation changes in IgG in RA are well established, the current study was undertaken to measure the expression of the carbohydrate antigen sialyl Lewis x (sLex), on IgG in RA. sLex is a major ligand for E-selectin. Using a recently developed ELISA, sLex expression was determined in IgG isolated from 8 healthy individuals, 20 RA sufferers (10 early and 10 with more long-standing disease) and 20 patients with other rheumatic conditions (osteoarthritis, ankylosing spondylitis, systemic lupus erythematosus). S Lexexpression on IgG was elevated above the reference range in all but one of the RA patients and this change was highly significant (P 〈 0.0006). Expression of this antigen on IgG was also significantly different from normal in the other arthritic groups (P 〈 0.02), but the changes were much less than that observed for RA. In early RA, sLex was inversely correlated with parameters used to measure disease activity. This was not observed with the established RA, where there was weak positive association. These preliminary results indicate that a change in sLex expression on IgG is an early finding in the development of RA, which may be important in the development of the disease or for predicting its outcome.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1006920007227
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  • 9
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    Projector Quantum Monte Carlo Method for Nonlinear Wave Functions (2017)
    American Physical Society
    Details
    Publication Date: 2017-04-25
    Print ISSN: 0031-9007
    Electronic ISSN: 1079-7114
    Topics: Physics
    Published by American Physical Society
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  • 10
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    First-Principles Calculations of the Ideal Cleavage Energy of Bulk Niobium(111)/α-Alumina(0001) Interfaces (1999)
    American Physical Society
    Details
    Publication Date: 1999-02-15
    Print ISSN: 0031-9007
    Electronic ISSN: 1079-7114
    Topics: Physics
    Published by American Physical Society
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