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Molecular Simulation Volume 32, 2006 - Issue 12-13
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Original Articles

Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials

P. Martin Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UKCorrespondence[email protected]
,
D. Spagnoli Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK
,
A. Marmier Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK
,
S. C. Parker Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UKView further author information
,
D. C. Sayle Defence Academy of the United Kingdom, Cranfield University Shrivenham, Swindon, SN6 8LA, UKView further author information
&
G. Watson School of Chemistry, Trinity College, University of Dublin, Dublin, Dublin 2, IrelandView further author information
Pages 1079-1093 | Received 01 Aug 2006, Accepted 01 Sep 2006, Published online: 17 Feb 2007

Citations (18)

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Jeremy P. Allen, Wojciech Greń, Marco Molinari, Corinne Arrouvel, Filippo Maglia & Stephen C. Parker. (2009) Atomistic modelling of adsorption and segregation at inorganic solid interfaces. Molecular Simulation 35:7, pages 584-608.
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Articles from other publishers (17)

Janou A. Koskamp, Sergio E. Ruiz Hernandez, Nora H. de Leeuw & Mariette Wolthers. (2023) Recalibrating the calcium trap in amino acid carboxyl groups via classical molecular dynamics simulations . Physical Chemistry Chemical Physics 25:2, pages 1220-1235.
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Keith McKenna. 2021. Metal Oxide Nanoparticles. Metal Oxide Nanoparticles 673 692 .
Prodyot Banerjee & Yasha Hasija. (2021) Molecular Dynamics Simulation and Its Application. Molecular Dynamics Simulation and Its Application.
Adam R. Symington, Marco Molinari, Samuel Moxon, Joseph M. Flitcroft, Dean C. Sayle & Stephen C. Parker. (2020) Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles. The Journal of Physical Chemistry C 124:6, pages 3577-3588.
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A. K. Ivanov-Schitz & G. N. Mazo. (2018) Atomistic Simulation of Interfaces in Materials of Solid State Ionics. Crystallography Reports 63:1, pages 1-25.
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Marco Molinari, Andrey V. Brukhno, Stephen C. Parker & Dino Spagnoli. 2016. Molecular Modeling of Geochemical Reactions. Molecular Modeling of Geochemical Reactions 33 75 .
Dominique Costa, Pierre-Alain Garrain & Marc Baaden. (2013) Understanding small biomolecule-biomaterial interactions: A review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces. Journal of Biomedical Materials Research Part A 101A:4, pages 1210-1222.
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Jeremy P. Allen, Arnaud Marmier & Stephen C. Parker. (2012) Atomistic Simulation of Surface Selectivity on Carbonate Formation at Calcium and Magnesium Oxide Surfaces. The Journal of Physical Chemistry C 116:24, pages 13240-13251.
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Dino Spagnoli & Julian D. Gale. (2012) Atomistic theory and simulation of the morphology and structure of ionic nanoparticles. Nanoscale 4:4, pages 1051-1067.
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Dino Spagnoli, Jeremy P. Allen & Stephen C. Parker. (2011) The Structure and Dynamics of Hydrated and Hydroxylated Magnesium Oxide Nanoparticles. Langmuir 27:5, pages 1821-1829.
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Siqi Shi, Yuanhao Tang, Chuying Ouyang, Lixia Cui, Xiaogui Xin, Peijuan Li, Weiwei Zhou, Hua Zhang, Minsheng Lei & Liquan Chen. (2010) O-vacancy and surface on CeO2: A first-principles study. Journal of Physics and Chemistry of Solids 71:5, pages 788-796.
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Gareth A. Tribello, Fabien Bruneval, CheeChin Liew & Michele Parrinello. (2009) A Molecular Dynamics Study of the Early Stages of Calcium Carbonate Growth. The Journal of Physical Chemistry B 113:34, pages 11680-11687.
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Dino Spagnoli, Benjamin Gilbert, Glenn A. Waychunas & Jillian F. Banfield. (2009) Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles. Geochimica et Cosmochimica Acta 73:14, pages 4023-4033.
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John H. HardingDorothy M. Duffy, Maria L. Sushko, P. Mark Rodger, David Quigley & James A. Elliott. (2008) Computational Techniques at the Organic−Inorganic Interface in Biomineralization. Chemical Reviews 108:11, pages 4823-4854.
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Dino SpagnoliJillian F. BanfieldStephen C. Parker. (2008) Free Energy Change of Aggregation of Nanoparticles. The Journal of Physical Chemistry C 112:38, pages 14731-14736.
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L. Gago-Duport, M.J.I. Briones, J.B. Rodríguez & B. Covelo. (2008) Amorphous calcium carbonate biomineralization in the earthworm’s calciferous gland: Pathways to the formation of crystalline phases. Journal of Structural Biology 162:3, pages 422-435.
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Elaine Ann Moore. (2008) Computational modelling of inorganic solids. Annual Reports Section "A" (Inorganic Chemistry) 104, pages 46.
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