Journal Articles
University, L, Fallah, Z, University of Jyväskylä,
Christie, JK (2025)
Dissolution of phosphate glass examined through computer simulation using reactive force fields,
Physics and Chemistry of Glasses European Journal of Glass Science and Technology Part B, 66(4), pp.120-120, ISSN: 1753-3562. DOI:
10.13036/17533562.66.4.am08.
Fallah, Z and
Christie, JK (2024)
Molecular Dynamics Simulations of Binary Phosphate Glass Using the ReaxFF Potential,
The Journal of Physical Chemistry B, 128(46), pp.11460-11467, ISSN: 1520-6106. DOI:
10.1021/acs.jpcb.4c04925.
Soorani, M, Mele, E,
Christie, JK (2024)
Structural study of Cu1+ and Cu2+ ions in phosphate-based bioactive glasses using classical molecular dynamics simulations,
Journal of Non-Crystalline Solids, 641, 123122, ISSN: 0022-3093. DOI:
10.1016/j.jnoncrysol.2024.123122.
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), 184505, 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, Di Tommaso, D, 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), 234502, 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), 074506, 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.
