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Ушбу иш иқтибос қилган ишлар

56 та иш

Иш: Reconstructing Reactivity in DynamicHost-Guest Systems at Atomistic Resolution:Amide Hydrolysis Under Confinement in theCavity of a Coordination Cage

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

    Stefan Grimme

    Мақола200642 иқтибос
    ABI

  2. Molecular dynamics with coupling to an external bath

    Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren +2

    Мақола198434 иқтибос
    ABI

  3. Canonical sampling through velocity rescaling

    Giovanni Bussi, Davide Donadio, Michele Parrinello

    Мақола200723 иқтибос
    ABI

  4. Comparison of simple potential functions for simulating liquid water

    William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura +2

    Мақола198312 иқтибос
    ABI

  5. A smooth particle mesh Ewald method

    Ulrich Essmann, L. Perera, Max L. Berkowitz +3

    Мақола199512 иқтибос
    ABI

  6. GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

    Berk Hess, Carsten Kutzner, David van der Spoel +1

    Мақола20088 иқтибос
    ABI

  7. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

    Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell +1

    Мақола19936 иқтибос
    ABI

  8. Development and testing of a general amber force field

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

    Мақола20045 иқтибос
    ABI

  9. PLUMED 2: New feathers for an old bird

    Gareth A. Tribello, Massimiliano Bonomi, Davide Branduardi +2

    Мақола20134 иқтибос
    ABI

  10. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

    Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36

    Мақола20203 иқтибос
    ABI

  11. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

    D. Porezag, Thomas Frauenheim, Th. Köhler +2

    Мақола19953 иқтибос
    ABI

  12. Assessing the Reliability of the Dynamics Reconstructed from Metadynamics

    Matteo Salvalaglio, Pratyush Tiwary, Michele Parrinello

    Мақола20143 иқтибос
    ABI

  13. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

    Alessandro Barducci, Giovanni Bussi, Michele Parrinello

    Мақола20083 иқтибос
    ABI

  14. From Metadynamics to Dynamics

    Pratyush Tiwary, Michele Parrinello

    Мақола20133 иқтибос
    ABI

  15. Into the Dynamics of a Supramolecular Polymer at Submolecular Resolution

    Davide Bochicchio, Matteo Salvalaglio, Giovanni M. Pavan

    Мақола20173 иқтибос
    ABI

  16. How Defects Control the Out-of-Equilibrium Dissipative Evolution of a Supramolecular Tubule

    Davide Bochicchio, Supaporn Kwangmettatam, Tibor Kudernác +1

    Мақола20193 иқтибос
    ABI

  17. Molecular Factors Controlling the Isomerization of Azobenzenes in the Cavity of a Flexible Coordination Cage

    Luca Pesce, Claudio Perego, Angela B. Grommet +2

    Мақола20203 иқтибос
    ABI

  18. LINCS: A linear constraint solver for molecular simulations

    Berk Hess, Henk Bekker, Herman J. C. Berendsen +1

    Мақола19973 иқтибос
    ABI

  19. Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing

    Axel D. Becke

    Мақола19962 иқтибос
    ABI

  20. Density-functional based tight-binding: an approximate DFT method

    Augusto F. Oliveira, Gotthard Seifert, Thomas Heine +1

    Мақола20092 иқтибос
    ABI

  21. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  22. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  23. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  24. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  25. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI