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Ушбу иш иқтибос қилган ишлар

102 та иш

Иш: Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings

  1. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

    Chengteh Lee, Weitao Yang, Robert G. Parr

    Мақола198884 иқтибос
    ABI

  2. Density-functional thermochemistry. III. The role of exact exchange

    Axel D. Becke

    Мақола199374 иқтибос
    ABI

  3. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

    Stefan Grimme

    Мақола200642 иқтибос
    ABI

  4. Density-functional exchange-energy approximation with correct asymptotic behavior

    Axel D. Becke

    Мақола198825 иқтибос
    ABI

  5. A climbing image nudged elastic band method for finding saddle points and minimum energy paths

    Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson

    Мақола200021 иқтибос
    ABI

  6. The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation

    José M. Soler, Emilio Artacho, Julian D. Gale +4

    Мақола200217 иқтибос
    ABI

  7. Fast Parallel Algorithms for Short-Range Molecular Dynamics

    Steven J. Plimpton

    Мақола199515 иқтибос
    ABI

  8. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

    Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen

    Мақола19779 иқтибос
    ABI

  9. Accurate and simple analytic representation of the electron-gas correlation energy

    John P. Perdew, Yue Wang

    Мақола19925 иқтибос
    ABI

  10. Development and testing of a general amber force field

    Junmei Wang, Romain M. Wolf, James W. Caldwell +2

    Мақола20045 иқтибос
    ABI

  11. Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations

    Thomas C. Beutler, Alan E. Mark, René C. van Schaik +2

    Мақола19942 иқтибос
    ABI

  12. Automatic atom type and bond type perception in molecular mechanical calculations

    Junmei Wang, Wei Wang, Peter A. Kollman +1

    Мақола20062 иқтибос
    ABI

  13. An approach to computing electrostatic charges for molecules

    U. Chandra Singh, Peter A. Kollman

    Мақола19842 иқтибос
    ABI

  14. Efficient estimation of free energy differences from Monte Carlo data

    Charles H Bennett

    Мақола19762 иқтибос
    ABI

  15. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

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    Бошқа1 иқтибос
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    Бошқа1 иқтибос
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    Бошқа1 иқтибос
    ABI

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    Бошқа1 иқтибос
    ABI

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    Бошқа1 иқтибос
    ABI

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    Бошқа1 иқтибос
    ABI

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    Бошқа1 иқтибос
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    Бошқа1 иқтибос
    ABI

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    Бошқа1 иқтибос
    ABI