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Wybrane publikacje

  • Advanced Potential Energy Surfaces for Molecular Simulation

    • A. Albaugh
    • H. Boateng
    • R. Bradshaw
    • O. Demerdash
    • J. Dziedzic
    • Y. Mao
    • D. Margul
    • J. Swails
    • Q. Zeng
    • D. Case... i 10 innych

    - JOURNAL OF PHYSICAL CHEMISTRY B - Rok 2016

    Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...

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  • Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

    - JOURNAL OF CHEMICAL PHYSICS - Rok 2011

    We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...

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  • TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

    • J. Dziedzic
    • Y. Mao
    • Y. Shao
    • J. Ponder
    • T. Head-Gordon
    • M. Head-Gordon
    • C. Skylaris

    - JOURNAL OF CHEMICAL PHYSICS - Rok 2016

    We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...

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