Journal Articles
Fallah, Z and
Christie, JK (2024)
Development of a ReaxFF reactive force field for ternary phosphate-based bioactive glasses,
Journal of Chemical Physics, 160(18), ISSN: 0021-9606. DOI:
10.1063/5.0204589.
Christie, J (2023)
Clustering of fluoride and phosphate ions in bioactive glass from computer simulation,
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 381(2258), 20220345, ISSN: 1364-503X. DOI:
10.1098/rsta.2022.0345.
Wallbridge, S, Archer, S, Elsegood, M, Wagner, J,
Christie, J, Dann, S (2023)
An investigation into the adsorption mechanism of n-butanol by ZIF-8: a combined experimental and ab initio molecular dynamics approach,
Physical Chemistry Chemical Physics, 25(29), pp.19911-19922, ISSN: 1463-9076. DOI:
10.1039/d3cp02493h.
Christie, JK (2023)
Review: Understanding the properties of amorphous materials with high-performance computing methods,
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 381(2250), ISSN: 1364-503X. DOI:
10.1098/rsta.2022.0251.
Soorani, M, Mele, E,
Christie, JK (2023)
Structural effects of incorporating Cu+ and Cu2+ ions into silicate bioactive glasses using molecular dynamics simulations,
Materials Advances, 4(9), pp.2078-2087, DOI:
10.1039/d2ma00872f.
Ford, LJ, Slater, PR,
Christie, J, Goddard, P (2020)
Carbon dioxide and water incorporation mechanisms in SrFeO3−δ phases: a computational study,
Physical Chemistry Chemical Physics, 22(43), pp.25146-25155, ISSN: 1463-9076. DOI:
10.1039/d0cp03537h.
Toure, A, Mele, E,
Christie, J (2020)
Multi-layer scaffolds of poly(Caprolactone), poly(glycerol sebacate) and bioactive glasses manufactured by combined 3d printing and electrospinning,
Nanomaterials, 10(4), 626, ISSN: 2079-4991. DOI:
10.3390/nano10040626.
Touré, ABR, Mele, E,
Christie, JK (2019)
Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses,
Biomedical Glasses, 5(1), pp.76-84, DOI:
10.1515/bglass-2019-0007.
Gulenko, A, Chungong, LF, Gao, J, Todd, I, Hannon, AC, Martin, RA,
Christie, J (2017)
Atomic structure of Mg-based metallic glasses from molecular dynamics and neutron diffraction,
Physical Chemistry Chemical Physics, 19(12), pp.8504-8515, ISSN: 1463-9076. DOI:
10.1039/C6CP03261C.
Christie, J and de Leeuw, NH (2017)
Effect of strontium inclusion on the bioactivity of phosphate-based glasses,
Journal of Materials Science, ISSN: 1573-4803. DOI:
10.1007/s10853-017-1155-x.
Christie, J, Ainsworth, RI, Hernandez, SER, de Leeuw, NH (2017)
Structures and properties of phosphate-based bioactive glasses from computer simulation: a review,
Journal of Materials Chemistry B, ISSN: 2050-7518. DOI:
10.1039/C7TB01236E.
Fu, Y and
Christie, J (2017)
Atomic structure and dissolution properties of yttrium-containing phosphate glasses,
International Journal of Applied Glass Science, ISSN: 2041-1286. DOI:
10.1111/ijag.12325.
Christie, J and Brauer, DS (2017)
The role of fluoride in the nano-heterogeneity of bioactive glasses,
Physics and Chemistry of Glasses, 58(4), pp.180-186, ISSN: 1753-3562. DOI:
10.13036/17533562.58.4.180.
Alharbia, AF, Jolley, K, Smith, R, Archer, A,
Christie, J (2016)
A new potential for radiation studies of borosilicate glass,
Nuclear Instruments & Methods in Physics Research, ISSN: 0167-5087. DOI:
10.1016/j.nimb.2016.12.007.
Christie, J, Cormack, AN, Hanna, JV, Martin, RA, Newport, RJ, Pickup, DM, Smith, ME (2016)
Bioactive sol-gel glasses at the atomic scale: the complementary use of advanced probe and computer modelling methods,
International Journal of Applied Glass Science, ISSN: 2041-1286. DOI:
10.1111/ijag.12196.
Christie, J (2015)
Atomic structure of biodegradable Mg-based bulk metallic glass,
Physical Chemistry Chemical Physics, 17(19), pp.12894-12898, ISSN: 1463-9076. DOI:
10.1039/c4cp03714f.
Pham, TT, Lemaire, T, Capiez-Lernout, E, Lewerenz, M, To, Q-D,
Christie, J, Tommaso, DD, de Leeuw, NH, Naili, S (2015)
Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations,
THEORETICAL CHEMISTRY ACCOUNTS, 134(5), ISSN: 1432-881X. DOI:
10.1007/s00214-015-1653-3.
Ainsworth, RI,
Christie, JK, de Leeuw, NH (2014)
On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations,
Physical Chemistry Chemical Physics, 16(39), pp.21135-21143, ISSN: 1463-9076. DOI:
10.1039/c4cp00574k.
Christie, J, Ainsworth, RI, de Leeuw, NH (2014)
Ab initio molecular dynamics simulations of structural changes associated with the incorporation of fluorine in bioactive phosphate glasses,
Biomaterials, 35(24), pp.6164-6171, ISSN: 0142-9612. DOI:
10.1016/j.biomaterials.2014.04.032.
Christie, JK, Ainsworth, RI, Di Tommaso, D, de Leeuw, NH (2013)
Nanoscale Chains Control the Solubility of Phosphate Glasses for Biomedical Applications,
The Journal of Physical Chemistry B, 117(36), pp.10652-10657, ISSN: 1520-6106. DOI:
10.1021/jp4058115.
Ainsworth, RI, Tommaso, DD,
Christie, JK, de Leeuw, NH (2012)
Polarizable force field development and molecular dynamics study of phosphate-based glasses,
The Journal of Chemical Physics, 137(23), ISSN: 0021-9606. DOI:
10.1063/1.4770295.
Christie, JK and Tilocca, A (2012)
Molecular Dynamics Simulations and Structural Descriptors of Radioisotope Glass Vectors for In Situ Radiotherapy,
The Journal of Physical Chemistry B, 116(41), pp.12614-12620, ISSN: 1520-6106. DOI:
10.1021/jp304200f.
Christie, JK and Tilocca, A (2012)
Integrating biological activity into radioisotope vectors: molecular dynamics models of yttrium-doped bioactive glasses,
Journal of Materials Chemistry, 22(24), pp.12023-12023, ISSN: 0959-9428. DOI:
10.1039/c2jm31561k.
Christie, JK, Pedone, A, Menziani, MC, Tilocca, A (2011)
Fluorine Environment in Bioactive Glasses: ab Initio Molecular Dynamics Simulations,
The Journal of Physical Chemistry B, 115(9), pp.2038-2045, ISSN: 1520-6106. DOI:
10.1021/jp110788h.
Liang, Y, Ogundare, FO, Miranda, CR,
Christie, JK, Scandolo, S (2011)
Structural properties and phase transitions in a silica clathrate,
The Journal of Chemical Physics, 134(7), ISSN: 0021-9606. DOI:
10.1063/1.3532543.
Christie, JK, Malik, J, Tilocca, A (2011)
Bioactive glasses as potential radioisotope vectors for in situ cancer therapy: investigating the structural effects of yttrium,
Physical Chemistry Chemical Physics, 13(39), pp.17749-17749, ISSN: 1463-9076. DOI:
10.1039/c1cp21764j.
Christie, JK and Tilocca, A (2010)
Aluminosilicate Glasses As Yttrium Vectors for in situ Radiotherapy: Understanding Composition-Durability Effects through Molecular Dynamics Simulations,
Chemistry of Materials, 22(12), pp.3725-3734, ISSN: 0897-4756. DOI:
10.1021/cm100847p.
Han, XJ, Bergqvist, L, Dederichs, PH, Müller-Krumbhaar, H,
Christie, JK, Scandolo, S, Tangney, P (2010)
Polarizable interatomic force field forTiO2parametrized using density functional theory,
Physical Review B, 81(13), 134108, ISSN: 1098-0121. DOI:
10.1103/physrevb.81.134108.
Christie, JK, Taraskin, SN, Elliott, SR (2007)
Vibrational behavior of a realistic amorphous-silicon model,
Journal of Non-Crystalline Solids, 353(22-23), pp.2272-2279, ISSN: 0022-3093. DOI:
10.1016/j.jnoncrysol.2007.02.039.
Christie, JK, Guthrie, M, Tulk, CA, Benmore, CJ, Klug, DD, Taraskin, SN, Elliott, SR (2006)
Erratum: Modeling the atomic structure of very high-density amorphous ice [Phys. Rev. B72, 012201 (2005)],
Physical Review B, 73(22), 229902, ISSN: 1098-0121. DOI:
10.1103/physrevb.73.229902.
Christie, JK, Guthrie, M, Tulk, CA, Benmore, CJ, Klug, DD, Taraskin, SN, Elliott, SR (2005)
Modeling the atomic structure of very high-density amorphous ice,
Physical Review B, 72(1), 012201, ISSN: 1098-0121. DOI:
10.1103/physrevb.72.012201.
Christie, JK, Taraskin, SN, Elliott, SR (2004)
Structural characteristics of positionally disordered lattices: Relation to the first sharp diffraction peak in glasses,
Physical Review B, 70(13), 134207, ISSN: 1098-0121. DOI:
10.1103/physrevb.70.134207.
