Select Publications
Journal articles
, 2023, 'Phase transitions of ionic fluids in nanoporous electrodes', European Physical Journal E, 46, http://dx.doi.org/10.1140/epje/s10189-023-00350-2
, 2023, 'Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes', Electrochimica Acta, 437, http://dx.doi.org/10.1016/j.electacta.2022.141440
, 2022, 'Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids', Journal of Chemical Theory and Computation, 18, pp. 3766 - 3780, http://dx.doi.org/10.1021/acs.jctc.1c01146
, 2022, 'Interactions between conducting surfaces in salt solutions', Soft Matter, 18, pp. 1636 - 1643, http://dx.doi.org/10.1039/d1sm01520f
, 2021, 'Confinement-induced fluid-fluid phase transitions in simple fluid mixtures, under bulk supra-critical conditions', Fluid Phase Equilibria, 540, http://dx.doi.org/10.1016/j.fluid.2021.112983
, 2021, 'Polymer-Like Self-Assembled Structures from Particles with Isotropic Interactions: Dependence upon the Range of the Attraction', Langmuir, 37, pp. 6052 - 6061, http://dx.doi.org/10.1021/acs.langmuir.1c00719
, 2021, 'Structural transitions at electrodes, immersed in simple ionic liquid models', Soft Matter, 17, pp. 3876 - 3885, http://dx.doi.org/10.1039/d0sm02167a
, 2021, 'Phase Transitions of Oppositely Charged Colloidal Particles Driven by Alternating Current Electric Field', ACS Nano, 15, pp. 2363 - 2373, http://dx.doi.org/10.1021/acsnano.0c04095
, 2020, 'A semi-GCMC simulation study of electrolytic capacitors with adsorbed titrating peptides', Journal of Chemical Physics, 153, http://dx.doi.org/10.1063/5.0025548
, 2020, 'Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations', Physical Chemistry Chemical Physics, 22, pp. 13659 - 13665, http://dx.doi.org/10.1039/d0cp01640c
, 2020, 'Non-monotonic phase behaviour of a mixture containing non-adsorbing particles and polymerising rod-like molecules', Journal of Colloid and Interface Science, 568, pp. 25 - 35, http://dx.doi.org/10.1016/j.jcis.2020.02.020
, 2020, 'Interaction of the Large Host Q[10] with Metal Polypyridyl Complexes: Binding Modes and Effects on Luminescence', Inorganic Chemistry, 59, pp. 3942 - 3953, http://dx.doi.org/10.1021/acs.inorgchem.9b03603
, 2020, 'Classical density functional theory reveals coexisting short-range structural decay and long-range force decay in ionic liquids', Chemical Physics Letters, 739, http://dx.doi.org/10.1016/j.cplett.2019.137001
, 2019, 'Local Grand Canonical Monte Carlo Simulation Method for Confined Fluids', Journal of Chemical Theory and Computation, 15, pp. 6944 - 6957, http://dx.doi.org/10.1021/acs.jctc.9b00804
, 2019, 'Tiara[ n]uril: A Glycoluril-Based Macrocyclic Host with Cationic Walls', Journal of Organic Chemistry, 84, pp. 3826 - 3831, http://dx.doi.org/10.1021/acs.joc.8b02913
, 2019, 'Many-body effects in a binary nano-particle mixture dispersed in ideal polymer solutions', Journal of Chemical Physics, 150, pp. 044906, http://dx.doi.org/10.1063/1.5051775
, 2018, 'Many-body interactions between charged particles in a polymer solution: The protein regime', Soft Matter, 14, pp. 4064 - 4073, http://dx.doi.org/10.1039/c8sm00471d
, 2018, 'A classical density functional theory for the asymmetric restricted primitive model of ionic liquids', The Journal of Chemical Physics, 148, pp. 193814 - 193814, http://dx.doi.org/10.1063/1.5013134
, 2018, 'Bridging the gap between macroscopic electrochemical measurements and microscopic molecular dynamic simulations: Porous carbon supercapacitor with ionic liquids', Electrochimica Acta, 289, pp. 29 - 38, http://dx.doi.org/10.1016/j.electacta.2018.09.016
, 2018, 'Ionic liquid interface at an electrode: simulations of electrochemical properties using an asymmetric restricted primitive model', Journal of Physics: Condensed Matter, 30, pp. 074004 - 074004, http://stacks.iop.org/0953-8984/30/i=7/a=074004
, 2018, 'Many-body depletion forces of colloids in a polydisperse polymer dispersant in the long-chain limit', Soft Matter, 14, pp. 6921 - 6928, http://dx.doi.org/10.1039/C8SM00631H
, 2018, 'Modelling the luminescence of iridium cyclometalated complexes encapsulated in cucurbituril', Analyst, pp. - - -, http://dx.doi.org/10.1039/C7AN01632H
, 2017, 'Molecular Simulations of Melittin-Induced Membrane Pores', The Journal of Physical Chemistry B, 121, pp. 10209 - 10214, http://dx.doi.org/10.1021/acs.jpcb.7b07126
, 2017, 'A Classical Density Functional Study of Clustering in Ionic Liquids at Electrified Interfaces', The Journal of Physical Chemistry C, 121, pp. 1742 - 7455, http://dx.doi.org/10.1021/acs.jpcc.6b11491
, 2017, 'DNA condensation in live E. coli provides evidence for transertion', Molecular BioSystems, 13, pp. 677 - 680, http://dx.doi.org/10.1039/c6mb00753h
, 2017, 'Molecular Dynamic Simulations of Ionic Liquid’s Structural Variations from Three to One Layers inside a Series of Slit and Cylindrical Nanopores', The Journal of Physical Chemistry C, 121, pp. 13539 - 13548, http://dx.doi.org/10.1021/acs.jpcc.7b03319
, 2017, 'Theoretical study of the effect of pi-pi association in imidazolium ionic liquids at charged interfaces', Phys. Rev. E, 96, pp. 062609 - 062624, http://dx.doi.org/10.1103/PhysRevE.96.062609
, 2016, 'Ion pairing and phase behaviour of an asymmetric restricted primitive model of ionic liquids', The Journal of Chemical Physics, 145, pp. 234510, http://dx.doi.org/10.1063/1.4972214
, 2016, 'Iridium Cyclometalated Complexes in Host–Guest Chemistry: A Strategy for Maximizing Quantum Yield in Aqueous Media', Inorganic Chemistry, 55, pp. 6759 - 6769, http://dx.doi.org/10.1021/acs.inorgchem.6b01037
, 2016, 'Density functional theory of equilibrium random copolymers: application to surface adsorption of aggregating peptides', Journal of Physics: Condensed Matter, 28, pp. 244011 - 244011, http://dx.doi.org/10.1088/0953-8984/28/24/244011
, 2016, 'Theoretical predictions of structures in dispersions containing charged colloidal particles and non-adsorbing polymers', Phys. Chem. Chem. Phys., 18, pp. 11422 - 11434, http://dx.doi.org/10.1039/C5CP07814H
, 2016, 'Theoretical Predictions of Temperature-Induced Gelation in Aqueous Dispersions Containing PEO-Grafted Particles', The Journal of Physical Chemistry B, 120, pp. 3969 - 3977, http://dx.doi.org/10.1021/acs.jpcb.6b01419
, 2016, 'Aggregation of Calcium Silicate Hydrate Nanoplatelets', Langmuir, 32, pp. 2058 - 2066, http://dx.doi.org/10.1021/acs.langmuir.5b03846
, 2016, 'Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes', Phys. Chem. Chem. Phys., 18, pp. 8165 - 8173, http://dx.doi.org/10.1039/C6CP00202A
, 2016, 'Non-monotonic temperature response of polymer mediated interactions', Soft Matter, 12, pp. 658 - 663, http://dx.doi.org/10.1039/C5SM02420J
, 2015, 'Atomistic Molecular Simulations Suggest a Kinetic Model for Membrane Translocation by Arginine-Rich Peptides', The Journal of Physical Chemistry B, 119, pp. 14413 - 14420, http://dx.doi.org/10.1021/acs.jpcb.5b08072
, 2015, 'Multistep Molecular Dynamics Simulations Identify the Highly Cooperative Activity of Melittin in Recognizing and Stabilizing Membrane Pores', Langmuir, 31, pp. 9388 - 9401, http://dx.doi.org/10.1021/acs.langmuir.5b01995
, 2015, 'Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol', Journal of Chemical Theory and Computation, pp. null - null, http://dx.doi.org/10.1021/ct501063a
, 2015, 'Amphipathic Membrane-Active Peptides Recognize and Stabilize Ruptured Membrane Pores: Exploring Cause and Effect with Coarse-Grained Simulations', Langmuir, 31, pp. 752 - 761, http://dx.doi.org/10.1021/la5038266
, 2015, 'A Many-Body Hamiltonian for Nanoparticles Immersed in a Polymer Solution', Langmuir, 31, pp. 22 - 26, http://dx.doi.org/10.1021/la5037184
, 2015, 'Current Understanding of the Mechanisms by which Membrane-Active Peptides Permeate and Disrupt Model Lipid Membranes.', Curr Top Med Chem, 16, pp. 170 - 186
, 2015, 'Differential Anticancer Activities of the Geometric Isomers of Dinuclear Iridium(III) Complexes', European Journal of Inorganic Chemistry, 2015, pp. 5694 - 5701, http://dx.doi.org/10.1002/ejic.201501069
, 2015, 'Influence of ion pairing in ionic liquids on electrical double layer structures and surface force using classical density functional approach', The Journal of Chemical Physics, 142, pp. - - -, http://dx.doi.org/10.1063/1.4919314
, 2015, 'On the stability of aqueous dispersions containing conducting colloidal particles', Soft Matter, 11, pp. 4011 - 4021, http://dx.doi.org/10.1039/C5SM00161G
, 2015, 'RNA and DNA binding of inert oligonuclear ruthenium( ii ) complexes in live eukaryotic cells', Dalton Trans., 44, pp. 3594 - 3603, http://dx.doi.org/10.1039/C4DT02575J
, 2014, 'The growth of charged platelets', Physical Chemistry Chemical Physics, 16, pp. 23800 - 23808, http://dx.doi.org/10.1039/c4cp03246b
, 2014, 'The influence of equatorial substitution and K+ ion concentration: An encapsulation study of CH4, CH3F, CH3Cl, CH2F2 and CF4, in Q[5], CyP5Q[5] and a CyP5Q[5]-carboxylate derivative', Supramolecular Chemistry, 26, pp. 670 - 676, http://dx.doi.org/10.1080/10610278.2014.936866
, 2014, 'Effect of arginine-rich cell penetrating peptides on membrane pore formation and life-times: a molecular simulation study', Phys. Chem. Chem. Phys., 16, pp. 20785 - 20795, http://dx.doi.org/10.1039/C4CP02211D
, 2014, 'Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces', The Journal of Physical Chemistry C, 118, pp. 15825 - 15834, http://dx.doi.org/10.1021/jp504001u
, 2014, 'Exact evaluation of the depletion force between nanospheres in a polydisperse polymer fluid under Θ conditions', The Journal of Chemical Physics, 140, pp. 194903 - 194903, http://dx.doi.org/10.1063/1.4874977