Publications by authors named "John H Harding"

25Publications

Amino Acid and Oligopeptide Effects on Calcium Carbonate Solutions.

Cryst Growth Des 2020 May 8;20(5):3077-3092. Epub 2020 Apr 8.

Department of Materials Science and Engineering, University of Sheffield, Sheffield S1 3JD, United Kingdom.

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May 2020

Simulation of Calcium Phosphate Prenucleation Clusters in Aqueous Solution: Association beyond Ion Pairing.

Cryst Growth Des 2019 Nov 10;19(11):6422-6430. Epub 2019 Sep 10.

Curtin Institute for Computation, The Institute for Geoscience Research (TIGeR), and School of Molecular and Life Sciences, Curtin University, P.O. Box U1987, Perth, Western Australia 6845, Australia.

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November 2019

Ion Association in Lanthanide Chloride Solutions.

Chemistry 2019 Jul 30;25(37):8725-8740. Epub 2019 May 30.

School of Earth and Environment, University of Leeds, Leeds, LS2 9JT, UK.

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July 2019

Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation.

J Phys Chem B 2018 02 19;122(4):1471-1483. Epub 2018 Jan 19.

Curtin Institute for Computation, The Institute for Geoscience Research (TIGeR) and Department of Chemistry, Curtin University , P.O. Box U1987, Perth, WA 6845, Australia.

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February 2018

The role of extracellular DNA in uranium precipitation and biomineralisation.

Phys Chem Chem Phys 2016 Oct;18(42):29101-29112

Department of Geography, The University of Sheffield, Sheffield, S10 2TN, UK.

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October 2016

Adsorption of poly acrylic acid onto the surface of calcite: an experimental and simulation study.

Phys Chem Chem Phys 2015 Nov;17(41):27357-65

Department of Materials Science and Engineering, University of Sheffield, Sir Robert Hadfield Building, Mappin Street, Sheffield, S1 3JD, UK.

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November 2015

How does an amorphous surface influence molecular binding?--ovocleidin-17 and amorphous calcium carbonate.

Phys Chem Chem Phys 2015 Jul;17(26):17494-500

Department of Materials Science and Engineering, Sir Robert Hadfield Building, Mappin Street, Sheffield, UK.

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July 2015

Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization.

J Phys Condens Matter 2014 Dec 7;26(48):485011. Epub 2014 Nov 7.

School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 TS, UK.

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December 2014

The Development of a Classical Force Field To Determine the Selectivity of an Aqueous Fe(3+)-EDA Complex for TcO4(-) and SO4(2.).

J Chem Theory Comput 2014 Aug 8;10(8):3345-53. Epub 2014 Jul 8.

Department of Materials Science and Engineering, University of Sheffield , Sheffield, S1 3JD, U.K.

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August 2014

A computational investigation of nickel (silicides) as potential contact layers for silicon photovoltaic cells.

J Phys Condens Matter 2013 Oct 3;25(39):395003. Epub 2013 Sep 3.

Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK.

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October 2013

Protein binding on stepped calcite surfaces: simulations of ovocleidin-17 on calcite {31.16} and {31.8}.

Phys Chem Chem Phys 2012 May 24;14(20):7287-95. Epub 2012 Apr 24.

Department of Materials Science and Engineering, Sir Robert Hadfield Building, Mappin Street, Sheffield, UK.

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May 2012

A demonstration of the inhomogeneity of the local dielectric response of proteins by molecular dynamics simulations.

J Chem Phys 2010 Jun;132(23):235103

School of Physics and Astronomy, University of Leeds, Leeds LS2 9JT, United Kingdom.

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June 2010

Structural control of crystal nuclei by an eggshell protein.

Angew Chem Int Ed Engl 2010 Jul;49(30):5135-7

Department of Engineering Materials, University of Sheffield, Sheffield, S1 3JD UK.

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July 2010

Ultrathin oxide films and heterojunctions: CaO layers on BaO and SrO.

Phys Chem Chem Phys 2009 May 17;11(17):3217-25. Epub 2009 Mar 17.

School of Chemistry, University of Bristol, Bristol, UK BS8 1TS.

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May 2009

Computational techniques at the organic-inorganic interface in biomineralization.

Chem Rev 2008 Nov 22;108(11):4823-54. Epub 2008 Oct 22.

Department of Engineering Materials, University of Sheffield, Sheffield, UK.

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November 2008

Simulations of calcite crystallization on self-assembled monolayers.

Langmuir 2008 Sep 2;24(17):9607-15. Epub 2008 Aug 2.

Department of Engineering Materials, University of Sheffield, Sir Robert Hadfield Building, Mappin Street, Sheffield, S1 3JD, U.K.

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September 2008

Effect of bicarbonate ions on the crystallization of calcite on self-assembled monolayers.

J Phys Chem B 2005 Mar;109(12):5713-8

Department of Physics and Astronomy, University College, London, Gower Street, London WC1E 6BT, United Kingdom.

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March 2005

Graphitic nanofilms as precursors to wurtzite films: theory.

Phys Rev Lett 2006 Feb 13;96(6):066102. Epub 2006 Feb 13.

School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.

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February 2006

Modeling the properties of self-assembled monolayers terminated by carboxylic acids.

Langmuir 2005 Apr;21(9):3850-7

Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom.

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April 2005

Simulating surface diffusion and surface growth in ceramics.

Dalton Trans 2004 Oct 23(19):3071-5. Epub 2004 Jul 23.

Department of Chemistry, University of Bristol, Bristol, UK.

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October 2004

Growth of polar crystal surfaces on ionized organic substrates.

Langmuir 2004 Aug;20(18):7637-42

Department of Physics and Astronomy, University College London, Gower Street, London, WC1E 6BT, United Kingdom.

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August 2004

Simulation of organic monolayers as templates for the nucleation of calcite crystals.

Langmuir 2004 Aug;20(18):7630-6

Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, U.K.

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August 2004

Not too big, not too small: the appropriate scale.

Nat Mater 2003 Feb;2(2):77-83

Department of Physics and Astronomy, University College London, London WC1E 6BT, UK.

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February 2003