@Comment
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This Simulator Model originally published in \cite{OpenKIM-SM:232384752957:000a, OpenKIM-SM:232384752957:000b, OpenKIM-SM:232384752957:000c, OpenKIM-SM:232384752957:000d, OpenKIM-SM:232384752957:000e, OpenKIM-SM:232384752957:000f, OpenKIM-SM:232384752957:000g} is archived in \cite{OpenKIM-SM:232384752957:000, tadmor:elliott:2011, elliott:tadmor:2011}.
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@Misc{OpenKIM-SM:232384752957:000,
  author       = {Hendrik Heinz  and Fateme S. Emami and Tzu-Jen Lin and Ratan K. Mishra and Juan Liu and Chandrani Pramanik and Krishan Kanhaiya and Shiyi Wang},
  title        = {{I}nterface {F}orce {F}ield ({IFF}) parameters due to {H}einz et al. as used in the {CHARMM}-{GUI} input generator v000},
  doi          = {10.25950/544c334f},
  howpublished = {OpenKIM, \url{https://doi.org/10.25950/544c334f}},
  keywords     = {OpenKIM, Simulator Model, SM_232384752957_000},
  publisher    = {OpenKIM},
  year         = 2023,
}

@Article{tadmor:elliott:2011,
  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
  journal   = {{JOM}},
  year      = {2011},
  volume    = {63},
  number    = {7},
  pages     = {17},
  doi       = {10.1007/s11837-011-0102-6},
}

@Misc{elliott:tadmor:2011,
  author       = {Ryan S. Elliott and Ellad B. Tadmor},
  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
  howpublished = {\url{https://openkim.org/kim-api}},
  publisher    = {OpenKIM},
  year         = 2011,
  doi          = {10.25950/ff8f563a},
}

@Article{OpenKIM-SM:232384752957:000a,
  ID = {doi:10.1021/jp801931d},
  author = {Heinz, Hendrik and Vaia, R. A. and Farmer, B. L. and Naik, R. R.},
  doi = {10.1021/jp801931d},
  eprint = { https://doi.org/10.1021/jp801931d},
  journal = {The Journal of Physical Chemistry C},
  number = {44},
  pages = {17281-17290},
  title = {Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12-6 and 9-6 Lennard-Jones Potentials},
  url = { https://doi.org/10.1021/jp801931d},
  volume = {112},
  year = {2008},
}

@Article{OpenKIM-SM:232384752957:000b,
  ID = {doi:10.1021/la3038846},
  author = {Heinz, Hendrik and Lin, Tzu-Jen and Kishore Mishra, Ratan and Emami, Fateme S.},
  doi = {10.1021/la3038846},
  eprint = { https://doi.org/10.1021/la3038846},
  journal = {Langmuir},
  note = {PMID: 23276161},
  number = {6},
  pages = {1754-1765},
  title = {Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field},
  url = { https://doi.org/10.1021/la3038846},
  volume = {29},
  year = {2013},
}

@Article{OpenKIM-SM:232384752957:000c,
  ID = {doi:10.1021/cm500365c},
  author = {Emami, Fateme S. and Puddu, Valeria and Berry, Rajiv J. and Varshney, Vikas and Patwardhan, Siddharth V. and Perry, Carole C. and Heinz, Hendrik},
  doi = {10.1021/cm500365c},
  eprint = { https://doi.org/10.1021/cm500365c},
  journal = {Chemistry of Materials},
  number = {8},
  pages = {2647-2658},
  title = {Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution},
  url = { https://doi.org/10.1021/cm500365c},
  volume = {26},
  year = {2014},
}

@Article{OpenKIM-SM:232384752957:000d,
  ID = {doi:10.1021/acs.jpcc.5b12504},
  author = {Lin, Tzu-Jen and Heinz, Hendrik},
  doi = {10.1021/acs.jpcc.5b12504},
  eprint = { https://doi.org/10.1021/acs.jpcc.5b12504},
  journal = {The Journal of Physical Chemistry C},
  number = {9},
  pages = {4975-4992},
  title = {Accurate Force Field Parameters and pH Resolved Surface Models for Hydroxyapatite to Understand Structure, Mechanics, Hydration, and Biological Interfaces},
  url = { https://doi.org/10.1021/acs.jpcc.5b12504},
  volume = {120},
  year = {2016},
}

@Article{OpenKIM-SM:232384752957:000e,
  ID = {MISHRA2021106262},
  abstract = {Calcium sulfates such as anhydrite, hemihydrate, and gypsum find widespread use in building materials, implants, and tissue healing. We introduce a simple and compatible atomistic force field for all calcium sulfate phases that reproduces a wide range of experimental data including lattice parameters, surface, hydration, mechanical, and thermal properties in 1% to 5% accuracy relative to experiments. The performance is several times better than prior force fields and DFT methods, which lead to errors in structures and energies up to 100%. We explain (hkl) cleavage energies, the dynamics of (hkl) water interfaces, and new insights into molecular origins of crystal-facet specific hydration and solubility. Impressive agreement of computed and experimentally measured hydration energies is shown. The models add to the Interface force field (IFF) and are compatible with multiple force fields (CHARMM, AMBER, GROMOS, CVFF, PCFF, OPLS-AA) for property predictions of sulfate-containing materials from atoms to the large nanometer scale.},
  author = {Ratan K. Mishra and Krishan Kanhaiya and Jordan J. Winetrout and Robert J. Flatt and Hendrik Heinz},
  doi = {https://doi.org/10.1016/j.cemconres.2020.106262},
  issn = {0008-8846},
  journal = {Cement and Concrete Research},
  keywords = {Calcium sulfate, Force field, Surface energy, Hydration, Interfaces},
  pages = {106262},
  title = {Force field for calcium sulfate minerals to predict structural, hydration, and interfacial properties},
  url = {https://www.sciencedirect.com/science/article/pii/S0008884620308814},
  volume = {139},
  year = {2021},
}

@Article{OpenKIM-SM:232384752957:000f,
  ID = {D0SC01443E},
  abstract = {Molybdenum disulfide (MoS2) is a layered material with outstanding electrical and optical properties. Numerous studies evaluate the performance in sensors{,} catalysts{,} batteries{,} and composites that can benefit from guidance by simulations in all-atom resolution. However{,} molecular simulations remain difficult due to lack of reliable models. We introduce an interpretable force field for MoS2 with record performance that reproduces structural{,} interfacial{,} and mechanical properties in 0.1% to 5% agreement with experiments. The model overcomes structural instability{,} deviations in interfacial and mechanical properties by several 100%{,} and empirical fitting protocols in earlier models. It is compatible with several force fields for molecular dynamics simulation{,} including the interface force field (IFF){,} CVFF{,} DREIDING{,} PCFF{,} COMPASS{,} CHARMM{,} AMBER{,} and OPLS-AA. The parameters capture polar covalent bonding{,} X-ray structure{,} cleavage energy{,} infrared spectra{,} bending stability{,} bulk modulus{,} Young{'}s modulus{,} and contact angles with polar and nonpolar solvents. We utilized the models to uncover the binding mechanism of peptides to the MoS2 basal plane. The binding strength of several 7mer and 8mer peptides scales linearly with surface contact and replacement of surface-bound water molecules{,} and is tunable in a wide range from −86 to −6 kcal mol−1. The binding selectivity is multifactorial{,} including major contributions by van-der-Waals coordination and charge matching of certain side groups{,} orientation of hydrophilic side chains towards water{,} and conformation flexibility. We explain the relative attraction and role of the 20 amino acids using computational and experimental data. The force field can be used to screen and interpret the assembly of MoS2-based nanomaterials and electrolyte interfaces up to a billion atoms with high accuracy{,} including multiscale simulations from the quantum scale to the microscale.},
  author = {Liu, Juan and Zeng, Jin and Zhu, Cheng and Miao, Jianwei and Huang, Yu and Heinz, Hendrik},
  doi = {10.1039/D0SC01443E},
  issue = {33},
  journal = {Chem. Sci.},
  pages = {8708-8722},
  publisher = {The Royal Society of Chemistry},
  title = {Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition},
  url = {http://dx.doi.org/10.1039/D0SC01443E},
  volume = {11},
  year = {2020},
}

@Article{OpenKIM-SM:232384752957:000g,
  abstract = {The simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics, alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses. Here we introduce the INTERFACE force field (IFF) and surface models for α-Al2O3, α-Cr2O3, α-Fe2O3, NiO, CaO, MgO, β-Ca(OH)2, β-Mg(OH)2, and β-Ni(OH)2. The force field parameters are nonbonded, including atomic charges for Coulomb interactions, Lennard-Jones (LJ) potentials for van der Waals interactions with 12-6 and 9-6 options, and harmonic bond stretching for hydroxide ions. The models outperform DFT calculations and earlier atomistic models (Pedone, ReaxFF, UFF, CLAYFF) up to 2 orders of magnitude in reliability, compatibility, and interpretability due to a quantitative representation of chemical bonding consistent with other compounds across the periodic table and curated experimental data for validation. The IFF models exhibit average deviations of 0.2% in lattice parameters, <10% in surface energies (to the extent known), and 6% in bulk moduli relative to experiments. The parameters and models can be used with existing parameters for solvents, inorganic compounds, organic compounds, biomolecules, and polymers in IFF, CHARMM, CVFF, AMBER, OPLS-AA, PCFF, and COMPASS, to simulate bulk oxides, hydroxides, electrolyte interfaces, and multiphase, biological, and organic hybrid materials at length scales from atoms to micrometers. The nonbonded character of the models also enables the analysis of mixed oxides, glasses, and certain chemical reactions, and well-performing nonbonded models for silica phases, SiO2, are introduced. Automated model building is available in the CHARMM-GUI Nanomaterial Modeler. We illustrate applications of the models to predict the structure of mixed oxides, and energy barriers of ion migration, as well as binding energies of water and organic molecules in outstanding agreement with experimental data and calculations at the CCSD(T) level. Examples of model building for hydrated, pH-sensitive oxide surfaces to simulate solid-electrolyte interfaces are discussed.},
  author = {Kanhaiya, Krishan and Nathanson, Michael and in ’t Veld, Pieter J. and Zhu, Cheng and Nikiforov, Ilia and Tadmor, Ellad B. and Choi, Yeol Kyo and Im, Wonpil and Mishra, Ratan K. and Heinz, Hendrik},
  issn = {1549-9618},
  journal = {Journal of chemical theory and computation},
  language = {eng},
  number = {22},
  pages = {8293-8322},
  title = {Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale},
  volume = {19},
  year = {2023},
}