Search Results - "Force fields"

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  1. 1
    Developing community codes for materials modeling

    Developing community codes for materials modeling by Plimpton, S., Gale, Julian

    Published 2013
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  2. 2
    Development of accurate force fields for the simulation of biomineralisation

    Development of accurate force fields for the simulation of biomineralisation by Raiteri, Paolo, Demichelis, Raffaella, Gale, Julian

    Published 2013
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  3. 3
    An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials

    An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials by Tailor, Pritesh M., Wheatley, Richard J., Besley, Nicholas A.

    Published 2017
    Subjects: “…Raman spectroscopy; Force field; Carbon nanotubes; Graphene…”
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  4. 4
    The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks

    The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks by Lennox, Matthew J., Bound, Michelle, Henley, Alice, Besley, Elena

    Published 2017
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  5. 5
    Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units

    Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units by Armstrong, B., Silvestri, A., Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian

    Published 2023
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  6. 6
    Modelling the vibrational spectroscopy of carbon nanomaterials

    Modelling the vibrational spectroscopy of carbon nanomaterials by Tailor, Pritesh M.

    Published 2019
    Subjects: “…Empirical force field; Raman spectroscopy; Vibrational; Carbon nanotube; Graphene; N anotechnology; Computational chemistry; Theoretical Chemistry; Graphitic nanofibres…”
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  7. 7
    Characterization of Protein-Facilitated Ion-Transfer Mechanism at a Polarized Aqueous/Organic Interface

    Characterization of Protein-Facilitated Ion-Transfer Mechanism at a Polarized Aqueous/Organic Interface by Arooj, Mahreen, Arrigan, Damien, Mancera, Ricardo

    Published 2019
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  8. 8
    Simulating the binding of key organic functional groups to aqueous calcium carbonate species

    Simulating the binding of key organic functional groups to aqueous calcium carbonate species by Schuitemaker, Alicia, Aufort, Julie, Koziara, K.B., Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian

    Published 2021
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  9. 9
    Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing

    Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing by Garcia, Natalya, Innocenti Malini, R., Freeman, C., Demichelis, Raffaella, Raiteri, Paolo, Sommerdijk, N., Harding, J., Gale, Julian

    Published 2019
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  10. 10
    Adsorption of sodium iodine at air/water interface

    Adsorption of sodium iodine at air/water interface by Nguyen, C.V., Nakahara, H., Shibata, O., Phan, Chi

    Published 2020
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  11. 11
    Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures

    Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures by Thomas, M., Suarez-Martinez, Irene, Yu, L.J., Karton, A., Chandler, G.S., Robinson, M., Cherchneff, I., Talbi, D., Spagnoli, D.

    Published 2020
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