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  • Articles  (13)
  • American Institute of Physics (AIP)  (7)
  • Cambridge University Press  (6)
  • 2005-2009
  • 2000-2004  (4)
  • 1990-1994  (9)
  • Chemistry and Pharmacology  (7)
  • Linguistics and Literary Studies  (6)
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  • Articles  (13)
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  • 1
    Electronic Resource
    Electronic Resource
    The chemical potential in atomically inhomogeneous fluids in external force fields by computer simulation (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 4098-4102 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The accuracy and practicality of the Widom fictitious-particle insertion method for determining the chemical potential is tested for very inhomogeneous fluids in strong external potentials by a series of molecular dynamics computer simulations. The chemical potential determined in this way is found, as predicted, on an atomic scale to be independent of position in the fluid to a few percent even when the density varies by up to a factor 80. This severe test means that this method of determining chemical potential is established as reliable and accurate in any well-found computer simulation even when the system is very inhomogeneous.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467527
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  • 2
    Electronic Resource
    Electronic Resource
    The effect of grid quality and weight derivatives in density functional calculations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 8894-8902 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Full density functional geometry optimizations on hydrogen peroxide and heptane/dimethyl pentane using six different numerical grids are presented. The grids vary in quality and gradients are calculated (1) assuming a fixed grid and no weight derivatives, and (2) with full allowance for a "moving'' atom-centered grid and inclusion of the weight derivatives. The results clearly demonstrate that accurate energies and geometries can be obtained with around 3500 points per atom for medium-sized systems (up to say 30 atoms) without the necessity of including the weight derivatives. The latter only begin to influence the results for grids which are of insufficient quality to guarantee reliable values in any case.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468081
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  • 3
    Electronic Resource
    Electronic Resource
    Geometry optimization of large biomolecules in redundant internal coordinates (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6566-6572 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present an improved version of our recent algorithm [B. Paizs, G. Fogarasi, and P. Pulay, J. Chem. Phys. 109, 6571 (1998)] for optimizing the geometries of large molecules. The approximate Cholesky factorization technique has been generalized to the case of redundant coordinates, and an alternative approach involving use of the B†B matrix in the iterative coordinate back transformation is described. The generalized full Cholesky factors of B†B are very sparse and the corresponding force and geometry transformations are fast and numerically stable, permitting us to apply this technique for internal coordinate geometry optimization of molecules containing thousands of atoms. As an example we present optimization data on alpha-helical alanine polypeptides, and various globular proteins. Results for the alanine polypeptides indicates that internal coordinate optimization is clearly superior to the first-order Cartesian optimization techniques generally used in force field calculations. The largest system investigated is alpha-helical Ac-(Ala)999-NH2 containing 9999 atoms, which was successfully optimized using less than a megaword of memory. Optimization of various globular proteins shows that our procedure can easily deal with highly redundant (including full primitive) coordinate sets. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1308551
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  • 4
    Electronic Resource
    Electronic Resource
    Coordinate-space formulation of polymer lattice cluster theory (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 9951-9962 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Freed et al. have recently developed a lattice cluster theory of polymer solutions that involves series expansions in momentum space. Here we reformulate the lattice cluster theory in coordinate space. The present treatment has certain useful features. In particular, the terms in the reformulated theory can be obtained readily from existing exhaustive computer enumerations. Also, the Flory–Huggins theory can be shown to arise as the first term in a recentered coordinate-space expansion. Generalization to treat polymers in confined space is straightforward.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464321
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  • 5
    Electronic Resource
    Electronic Resource
    Erratum: "Polarization around an ion in a dielectric continuum with truncated electrostatic interactions" [J. Chem. Phys. 110, 10679 (1999)] (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 2510-2511 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An error was made in the derivation of Eq. (25) for the integrated electric field. The error is corrected and the modified results reported. In general, the various truncation schemes show improved agreement with the Born model for solvent polarization. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.482073
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  • 6
    Electronic Resource
    Electronic Resource
    Assessment of the Handy–Cohen optimized exchange density functional for organic reactions (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1441-1449 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have investigated the performance of the new optimized exchange functional (OPTX) developed by Handy and Cohen [Mol. Phys. 99, 403 (2001)] for predicting geometries, heats of reaction, and barrier heights for twelve organic reactions (six closed-shell and six radical). OPTX has been used in conjunction with, among others, the well-known Lee–Yang–Parr (LYP) correlational functional to form two new functionals, OLYP and O3LYP. These are similar to the well-established BLYP and B3LYP functionals, respectively, with OPTX replacing the standard Becke exchange functional, B88. Our results strongly support claims made by their developers that OLYP is superior to BLYP, and essentially renders it obsolete. The computed OLYP heats of reaction, barrier heights, and even molecular geometries (with larger basis sets), are comparable with, if not better than, the corresponding B3LYP values. The O3LYP functional is overall better than B3LYP, albeit not by much. Both OLYP and O3LYP are among the best functionals currently available; the performance of OLYP in particular is noteworthy given that this functional includes no exact exchange. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1485723
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  • 7
    Electronic Resource
    Electronic Resource
    Electric field induced instabilities at liquid/liquid interfaces (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 2377-2381 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: External electric fields were used to amplify thermal fluctuations at the interface between two thin liquid films. Similar to the results shown previously for the enhancement of fluctuations at the polymer/air interface, interfacial fluctuations having a well-defined wavelength were enhanced with a characteristic growth rate. A simple theoretical framework to describe the experimental observations is presented. Both experiment and model calculation show a substantial reduction in feature size as a result of the change in surface/interfacial energy when going from the thin film to the bilayer case. Experimentally, features develop nearly 50 times faster for the bilayers in comparison to the polymer/air case. These results point to a simple route by which the nanoscopic feature can be easily and rapidly produced or replicated. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1338125
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  • 8
    Electronic Resource
    Electronic Resource
    Gungwu, Wang: The Chineseness of China: Selected Essays : Oxford, Oxford University Press, 1992 (1994)
    Cambridge : Cambridge University Press
    The @China quarterly 137 (1994), S. 270-271 
    Details
    ISSN: 0305-7410
    Source: Cambridge Journals Digital Archives
    Topics: Linguistics and Literary Studies , History , Political Science , Sociology , Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0305741000034500
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  • 9
    Electronic Resource
    Electronic Resource
    Copper, John F.; Lee, Ta-ling: Tiananmen Aftermath: Human Rights in the People's Republic of China, 1990 : Baltimore, University of Maryland, 1992 (1993)
    Cambridge : Cambridge University Press
    The @China quarterly 135 (1993), S. 583-584 
    Details
    ISSN: 0305-7410
    Source: Cambridge Journals Digital Archives
    Topics: Linguistics and Literary Studies , History , Political Science , Sociology , Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0305741000014004
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  • 10
    Electronic Resource
    Electronic Resource
    Stockard, Janice E.: Daughters of the Canton Delta: Marriage Patterns and Economic Strategies in South China, 1860–1930 : Stanford, Stanford University Press, 1989 (1990)
    Cambridge : Cambridge University Press
    The @China quarterly 121 (1990), S. 142-142 
    Details
    ISSN: 0305-7410
    Source: Cambridge Journals Digital Archives
    Topics: Linguistics and Literary Studies , History , Political Science , Sociology , Economics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1017/S0305741000013655
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