Asosiy kontentga oʻtish
AkademIndex

Xizmatlar

← Ishga qaytish

Ushbu ish iqtibos qilgan ishlar

56 ta ish

Ish: 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

    Maqola200658 iqtibos
    ABI

  2. Molecular dynamics with coupling to an external bath

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

    MaqolaOchiq kirish198441 iqtibos
    ABI

  3. Canonical sampling through velocity rescaling

    Giovanni Bussi, Davide Donadio, Michele Parrinello

    MaqolaOchiq kirish200728 iqtibos
    ABI

  4. A smooth particle mesh Ewald method

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

    Maqola199516 iqtibos
    ABI

  5. Comparison of simple potential functions for simulating liquid water

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

    Maqola198313 iqtibos
    ABI

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

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

    MaqolaOchiq kirish20088 iqtibos
    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

    Maqola19936 iqtibos
    ABI

  8. Development and testing of a general amber force field

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

    Maqola20045 iqtibos
    ABI

  9. PLUMED 2: New feathers for an old bird

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

    Maqola20134 iqtibos
    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

    Maqola20203 iqtibos
    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

    Maqola19953 iqtibos
    ABI

  12. Assessing the Reliability of the Dynamics Reconstructed from Metadynamics

    Matteo Salvalaglio, Pratyush Tiwary, Michele Parrinello

    Maqola20143 iqtibos
    ABI

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

    Alessandro Barducci, Giovanni Bussi, Michele Parrinello

    Maqola20083 iqtibos
    ABI

  14. From Metadynamics to Dynamics

    Pratyush Tiwary, Michele Parrinello

    Maqola20133 iqtibos
    ABI

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

    Davide Bochicchio, Matteo Salvalaglio, Giovanni M. Pavan

    Maqola20173 iqtibos
    ABI

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

    Davide Bochicchio, Supaporn Kwangmettatam, Tibor Kudernác +1

    Maqola20193 iqtibos
    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

    Maqola20203 iqtibos
    ABI

  18. LINCS: A linear constraint solver for molecular simulations

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

    Maqola19973 iqtibos
    ABI

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

    Axel D. Becke

    Maqola19962 iqtibos
    ABI

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

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

    Maqola20092 iqtibos
    ABI

  21. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  22. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  23. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  24. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  25. Sarlavhasiz

    Boshqa1 iqtibos
    ABI