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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
    • P. Eastman
    • J. Essex
    • M. Head-Gordon
    • V. Pande
    • J. Ponder
    • Y. Shao
    • C. Skylaris
    • I. Todorov
    • M. Tuckerman
    • T. Head-Gordon

    - JOURNAL OF PHYSICAL CHEMISTRY B - 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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  • 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 - 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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  • The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study

    • E. Poli
    • J. Elliott
    • L. Ratcliff
    • L. Andrinopoulos
    • J. Dziedzic
    • N. Hine
    • A. Mostofi
    • C. Skylaris
    • P. Haynes
    • G. Teobaldi

    - JOURNAL OF PHYSICS-CONDENSED MATTER - 2016

    We report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...

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