Publications

Finney A.R. and Salvalaglio M. “Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges”, WIREs Comput Mol Sci (2024) 14(1) e.1697

Binglin T., McPherson I. J., Daviddi E., Bentley C.L. and Unwin P.R. “Multiscale Electrochemistry of Lithium Manganese Oxide (LiMn2O4): From Single Particles to Ensembles and Degrees of Electrolyte Wetting”, ACS Sustainable Chem. Eng. (2023) 11(4), 1459-1471

Ciocci P., Valavanis D., Meloni G.N., Lemineur J-F., Unwin P.R. and Kanoufi F. “Optical Super-Localisation of Single Nanoparticle Nucleation and Growth in Nanodroplets”, ChemElectroChem (2023) 10(9)

Darkins R., Duffy D.M. Ford I.J. “Accelerating solvent dynamics with replica exchange for improved free energy sampling”, J. Chem. Theory Comput. (2023), 19, 7527-7532

Di Pasquale N., Finney, A.R., Elliott J., Carbone P. and Salvalaglio M. “Constant Chemical Potential-Quantum Mechanical-Molecular Dynamics simulations of the Graphene-electrolyte double layer”, J. Chem. Phys. (2023) 158(13), 134714

Dunn, T.H. et al “Universality of Hair as a Nucleant: Exploring the Effects of Surface Chemistry and Topography”, Cryst. Growth Des. (2023) 23(12), 8978–8990

Finney A.R. and Salvalaglio M. “A variational approach to assess reaction coordinates for two-step crystallization”, J. Chem. Phys. (2023) 158, 094503

Finney A. and Salvalaglio M. “Theoretical and computational approaches to study crystal nucleation from solution”, ChemRxiv. Cambridge: Cambridge Open Engage (2023)

Freeman C.L., Dieudonné L., Agbaje O.B.A., Žure M., Sanz J.Q., Collins M. and Sand K.K. “Survival of environmental DNA in sediments: Mineralogic control on DNA taphonomy”, Environmental DNA (2023) 5(6), 1691-1705

Galloway J.M., Aslam Z.P., Yeandel S.R., Kulak A., Ilett M.A., Kim Y-Y,  Bejarano-Villafuerte A., Pokroy B., Drummond-Brydson R.M., Freeman C.L., Harding J.H., Kapure N. and Meldrum F.C. “Electron transparent nanotubes reveal crystallization pathways in confinement”, Chem. Sci. (2023) 14 (24), 6705-6715

Ilett M., Naveed E., Roncal-Herrero T., Aslam Z., Micklethwaite S. and Hondow N. “In situ electron microscopy techniques for nanoparticle dispersion analysis of commercial sunscreen”, J. Nanopart Res. (2023) 25(122)

Karmakar T., Finney A.R., Salvalaglio M., Yazaydin O. and Perego C. “Non-equilibrium modelling of concentration-driven processes with constant chemical potential molecular dynamics simulations”, Acc. Chem. Res. (2023) 56(10), 1156-1167

Li L., Paloni M., Finney A.R., Barducci A. and Salvalaglio M. “Nucleation of Biomolecular Condensates from Finite-Sized Simulations”, J. Phys. Chem. Lett. (2023) 14(7), 1748-1755

Broad A., Darkins R., Duffy D.M. and Ford I.J. “Calcite kinks grow via a multi-step mechanism”, J. Phys. Chem. C (2022) 126(37), 15980-15985

Darkins R., Broad A., Duffy D.M. and Ford I.J. “Nonequilibrium capture of impurities that completely block kinks during crystal growth”, J. Crystal Growth (2022) 598, 126878

Darkins R., McPherson I.J., Ford I.J., Duffy D.M. and Unwin P.R. “Critical Step Length as an Indicator of Surface Supersaturation during Crystal Growth from Solution”, Crystal Growth and Design (2022) 22(2), 982–986

Darkins R., Kim Y-Y., Green D.C., Broad A., Duffy D.M., Meldrum F.C. and Ford I.J. “Calcite kinetics for spiral growth and two-dimensional nucleation”, Crystal Growth and Design (2022) 22(7), 4431–4436

Fantauzzo V., Yeandel S., Freeman C.L. and Harding J.H. “A transferable force-field for alkali metal nitrates”, Journal of Physics Communications (2022) 6(5) 055011

Finney A.R. and Salvalaglio M. “Multiple pathways in NaCl homogeneous crystal nucleation”, Faraday Discussions (2022) 235, 56-80

Finney A. R. and Salvalaglio M. “Bridging the gap between mesoscopic and molecular models of solid/liquid interfaces out-of-equilibrium”, Chem. Eng. Res. Des. (2022) 180, 285-295

Fonseca B., Freeman C.L. and Collins M.J. “Conformational analysis and water dynamics: a molecular dynamics study on the survival of a β-lactoglobulin peptide in the archaeological record”, Chemical Physics (2022) 561, 111602

Ilett M., Freeman H.M., Aslam Z., Galloway J. M., Klebl D., Muench S.P., McPherson I.J., Cespedes O., Kim Y-Y., Meldrum F.C., Yeandel S.R., Freeman C.L., Harding J.H. and Brydson R.M.D. “Evaluation of Correlated Studies Using Liquid Cell- and Cryo-Transmission Electron Microscopy: Hydration of Calcium Sulphate and the Phase Transformation Pathways of Bassanite to Gypsum”, J. Microscopy (2022) 288(3), 155-168

Levenstein M.A., Robertson K., Turner T.D., Hunter L., O’Brien C., O'Shaughnessy C., Kulak A.N., Le Magueres P., Wojciechowski J., Mykhaylyk O. O., Kapur N and Meldrum F.C., “Serial Small-and Wide-Angle X-ray Scattering with Laboratory Sources”, IUCrJ (2022) 9(5), 538-543

Mandal D. and Quigley D. “Kinetic control of competing nuclei in a dimer lattice-gas model”, J. Chem. Phys. (2022) 157, 214501

Marinova V., Freeman C.L. and Harding J.H. “Significance of atomic-scale defects in flexible surfaces on local solvent and ion behaviour”, Faraday Discussions (2022) 235, 289-306

McPherson I. J., Peruffo M. and Unwin P. R. “Role of Mass Transport in the Deposition, Growth, and Transformation of Calcium Carbonate on Surfaces at High Supersaturation”, Crystal Growth and Design (2022) 22(8), 4721–4729

Nahi O., Kulak A.N., Zhang S., He X., Aslam Z., Ilett M.A., Ford I.J., Darkins R. and Meldrum F.C. “Polyamines Promote Aragonite Nucleation and Generate Biomimetic Structures”, Adv. Sci. (2022) 10(1), 2203759

Nahi O., Broad A., Kulak A.N., Freeman H.M., Zhang S., Turner T.D, Roach L., Darkins R., Ford I.J. and Meldrum F.C. “Positively Charged Additives Facilitate Incorporation in Inorganic Single Crystals”, Chem. Mater. (2022) 34(11), 4910–4923

Valavanis D., Ciocci P., Meloni G. N., Morris P., Lemineur J.-F., McPherson I. J., Kanoufi F. and Unwin P. R. “Hybrid Scanning Electrochemical Cell Microscopy-Interference Reflection Microscopy (SECCM-IRM): Tracking Phase Formation on Surfaces in Small Volumes”, Faraday Discuss (2022) 233, 122–148

Yeandel S., Freeman, C.L. and Harding, J.H. “A general method for calculating solid/liquid interfacial free energies from atomistic simulations: application to CaSO₄.xH₂O”, J. Chem. Phys. (2022) 157, 084117

Zhang S., Nahi O., He X., Chen L., Aslam Z., Kapur N., Kim Y-Y. and Meldrum F.C. “Local Heating Transforms Amorphous Calcium Carbonate to Single Crystals with Defined Morphologies”, Adv. Func. Mater. (2022) 32(41), 2207019

Zhang S., Nahi O., Chen  L., Aslam A., Kapur N., Kim Y-Y. and Meldrum F.C. “Magnesium Ions Direct the Solid-State Transformation of Amorphous Calcium Carbonate Thin Films to Aragonite, Magnesium-Calcite or Dolomite”, Adv. Func. Mater. (2022) 32(25), 2201394

Anduix-Canto C., Levenstein M.A., Kim Y-Y., Godinho J.R.A., Kulak A.N., Gonzalez C., Withers P.J., Wright J.P., Kapur N., Christenson H.K. and Meldrum F.C. “Exploiting Confinement to Study the Crystallization Pathway of Calcium Sulfate”, Adv. Func. Mater (2021) 31(50),  2107312

Green D.C., Darkins R., Marzec B., Holden M.A., Ford I.J., Botchway S.W., Kahr B., Duffy D.M. and Meldrum F.C. “Dichroic Calcite Reveals the Pathway from Additive Binding to Occlusion”, Cryst. Growth Des. (2021) 21(7), 3746–3755

Mandal D. and Quigley D. “Nucleation rate in the two-dimensional Ising model in the presence of random impurities”, Soft Matter (2021) 17(38), 8642-8650

Nahi O., Kulak A.N., Broad A., Xu Y., O'Shaughnessy C., Cayre O.J., Day S.J., Darkins R. and Meldrum F.C. “Solvent-Mediated Enhancement of Additive-Controlled Crystallization”, Cryst. Growth Des. (2021) 21, 7104-7115

Nahi O., Kulak A. N., Kress T., Kim Y-Y, Grendal O.G., Duer M.J., Cayre O.J. and Meldrum F.C. “Incorporation of nanogels within calcite single crystals for the storage, protection and controlled release of active compounds”, Chem. Sci. (2021) 28, 9839-9850

Ihli J., Levenstein M.A., Kim Y-Y., Wakonig K., Ning Y., Tatani A., Kulak A.N., Green D.C., Holler M., Armes S.P. and Meldrum F.C. “Ptychographic X-ray tomography reveals additive zoning in nanocomposite single crystals”, Chemical Science (2020) 11, 355–363

Meldrum F.C. and O’Shaughnessy C. “Crystallization in Confinement”, Advanced Materials (2020) 32(31),

Morris P.D., McPherson I.J., Meloni G.N. and Unwin P.R. “Nanoscale kinetics of amorphous calcium carbonate precipitation in H2O and D2O” Phys. Chem. Chem. Phys. (2020) 22, 22107-22115

Morris P.D., McPherson I.J., Edwards M.A., Kashtiban R.J., Walton R.I. and Unwin P.R. “Electric Field-Controlled Synthesis and Characterisation of Single Metal-Organic-Framework (MOF) Nanoparticles”, Angewandte Chemie (2020) 59(44), 19696-19701

Finney A.R., McPherson I.J., Unwin, P.R. and Salvalaglio M. “Electrochemistry, ion adsorption and dynamics in the double layer: a study of NaCl(aq) on graphite”, Chem. Sci. (2021) 12(33), 11166-11180

Garcia N.A., Malini R.I., Freeman C.L., Demichelis R., Raiteri P., Sommerdijk N.A.J.M., Harding J.H. and Gale J.D. “Simulation of Calcium Phosphate Pre-nucleation Clusters in Aqueous Solution: Association beyond Ion Pairing”, Cryst. Growth Des. (2019) 19(11), 6422–6430

Kim Y-Y., Darkins R., Broad A., Kulak A.N., Holden M.A., Nahi O., Armes S.P., Tang C.C., Thompson R.F., Marin F., Duffy D.M. and Meldrum F.C. “Hydroxyl-Rich Macromolecules Enable the Bio-Inspired Synthesis of Single Crystal Nanocomposites”, Nature Communications (2019) 10, 5682

Levenstein, M.A., Anduix-Canto C., Kim Y-Y., Holden M.A., González-Niño C., Green D.C., Foster S.E., Kulak A., Govada L., Chayen N.E., Day S.J., Tang C.T., Weinhausen B., Burghammer M., Kapur N. and Meldrum F.C. “Droplet Microfluidics XRD Identifies Effective Nucleating Agents for Calcium Carbonate”, Adv. Func. Mater. (2019) 29(19), 1808172

Marinova V. and Salvalaglio M. “Time-independent free energies from metadynamics via mean force integration”, J. Chem. Phys. (2019) 151(16), 164115

McPherson I.J., Brown P.B., Meloni G.N. and Unwin P.R. “Visualization of Ion Fluxes in Nanopipettes: Detection and Analysis of Electro-Osmosis of the Second Kind”, Anal. Chem. (2021) 93(49), 16302-16307

Marzec B., Green D.C., Holden M.A., Coté A.S., Ihli J., Khalid S., Kulak A.N., Walker D., Tang C., Duffy D.M., Kim Y-Y. and Meldrum F.C. “Amino Acid-Assisted Incorporation of Dye Molecules within Calcite Crystals”, Angew. Chem. Int. Ed. (2018) 57(28), 8623-8628