Asosiy kontentga oʻtish
AkademIndex

Mahsulotlar

Ishlab chiquvchilar uchun

AkademBaseEkotizim uchun ochiq API
← 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

    Maqola200642 iqtibos
    ABI

  2. Molecular dynamics with coupling to an external bath

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

    Maqola198434 iqtibos
    ABI

  3. Canonical sampling through velocity rescaling

    Giovanni Bussi, Davide Donadio, Michele Parrinello

    Maqola200723 iqtibos
    ABI

  4. Comparison of simple potential functions for simulating liquid water

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

    Maqola198312 iqtibos
    ABI

  5. A smooth particle mesh Ewald method

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

    Maqola199512 iqtibos
    ABI

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

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

    Maqola20088 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