Publications and Further Research Outputs
Peer-Reviewed Publications
D.A. Morton-Blake, lThe motion of ions confined in a molecular channe, International Journal of Computational and Theoretical Chemistry, 9, (1), 2021, p7 - 18
D.A. Morton-Blake, The Migration of Ions Along the Axis of a Polypyrrole Helix Channel in Aqueous Solution. , International Journal of Computational and Theoretical Chemistry, 7, (1), 2019, p35 - 48
D.A. Morton-Blake, The simulation of the capturing of sodium ions in a monolayer consisting of polythiophene functionalised with crown ether side chains, Journal of Molecular Liquids , 263, 2018, p316 - 323
Atomistic Investigations of Ion Migration in Electroactive Polymers in, editor(s)Maryann C. Wythers , Advances in Materials Science Research. Volume 29 , https://www.novapublishers.com/catalog/product_info.php?products_id=61403, 2017, [D. A. Morton-Blake]
Introduction to the molecular dynamics of biomolecules in, editor(s)Azat Mukhametov , Software and techniques for bio-molecular modelling, http://austinpublishinggroup.com/ebooks , Austin Publishing Group , 2016, pp1-15 , [D. A. Morton-Blake]
D.A. Morton-Blake, The Entry of Ions into a Molecular Synthetic Channel in a Membrane, Periodical of Diffusion Fundamentals, 4, 2015, p119 - 135
D. A. Morton-Blake, Molecular Dynamics of the Transport of Ions in a Synthetic Channel, Diffusion Fundamentals, 1, 2014, p77 - 95
D.A. Morton-Blake and Conan Kumari-Doyle, Molecular Dynamics of the transport of ions, 9th International Conference on Diffusion in Solids and Liquids, Madrid, Spain, 24 - 28 June 2013, edited by Prof. Andreas Oechsner , 2013
D.A. Morton-Blake and Conan Kumari-Doyle, The motion of an ion in a synthetic molecular ion channel, Computational and Theoretical Chemistry, 1008, (15 March), 2013, p74 - 82
D.A. Morton-Blake, An intermembrane ion trap, Journal of Molecular Liquids, 167, 2012, p57 - 68
D.A. Morton-Blake, Björn Jenkins and Iwan Blake, The passage on an ion through a synthetic channel, Molecular Simulation, 37, (13), 2011, p1077 - 1084
D.A. Morton-Blake and Kalle Korpela, The trans-membrane mobilities of ions in a synthetic molecular channel under the influence of applied electric fields, Soft Matter, 6, 2010, p558 - 567
D.A.Morton-Blake and Darren Leith, The migration of ions through an electroactive polymer monolayer, Nanophenomena at Surfaces: Fundamentals of Exotic Condensed Matter Properties, Slanchev Bryag, Bourgas, Bulgaria, 2008, edited by Michail Michailov, Vessela Tsakova , 2009
D.A. Morton-Blake and D. Leith, A molecular dynamics investigation of the stability of a charged electroactive polymer monolayer, Journal of Molecular Liquids, 144, 2009, p75 - 88
D.A. Morton-Blake and Darren Leith, Molecular Dynamics of Ions in two Forms of an Electroactive Polymer, Annals of the New York Academy of Sciences, 1161, 2009, p105 - 116
D.A. Morton-Blake and Darren Leith, Molecular Dynamics Investigations of Ionic Effects in two Conformations of an Electroactive Monolayer, Interdisciplinary Phenomena V: Fluid, Thermal, Biological, Materials and Space Sciences, Bansko, Bulgaria, 14-19 October 2007, edited by S.S. Sadhal , 2007
D. A. Morton-Blake and E. Yurtsever, The entry of molecular species into the lattice of an electroactive polymer during its dissolution, Journal of Molecular Liquids , 124, (1-3), 2006, p106 - 113
Darren Leith and D. A. Morton-Blake, A molecular dynamics simulation of the structure and properties of a self assembled monolayer formed from an amphiphilic polymer on a water surface, Molecular Simulation , 31, (14-15), 2005, p987 - 997
J. Corish and D. A. Morton-Blake, The migration of ions through poly(3-octylthiophene), Synthetic Metals, 151, (1), 2005, p49 - 59
J.Corish and D.A.Morton-Blake, 'The migration of anions through poly(3-octylthiophene) matrices', Physica Status Solidi (C), 2, (1), 2005, p681 - 684
J. Corish and D. A. Morton-Blake, 'The migration of ions through poly(3-octylthiophene)', Synthetic Metals, 151, (1), 2005, p43 - 48
J. Corish and D. A. Morton-Blake, The migration of anions through poly(3-octylthiophene) matrices, Phys. stat. sol. (c), 2, (1), 2005, p681 - 684
Joseph M. Hayes, James C. Greer, David A. Morton-Blake, 'A force-field description of short-range repulsions for high density alkane molecular dynamics simulations' , Journal of Computational Chemistry , 25, (16), 2004, p1953 - 1966
Robert O'Farrell, Sadhbh O'Dwyer and D.A.Morton-Blake, 'The transport of an ion through a channel formed by a helical electroactive polymer', Molecular Simulation, 30, (10), 2004, p649 - 659
Ciara Bergin and D.A.Morton-Blake, A molecular dynamics investigation of compressed aqueous alkanoate monolayers, Molecular Simulation , 29, (9), 2003, p535-
J. Corish and D.A. Morton-Blake, A molecular study of ion migration in a doped electroactive polymers, Rad. Effects and Defects in Solids, 157, (6-12), 2002, p805 - 821
D.A.Morton-Blake and Yanyi Morton-Blake, Energy and conformation changes in the molecular structure of nanoscale films on application of stress: a computational study, Boundary and Mixed Lubrication: Science and Applications, D.Dowson et al. (Editors), Elsevier Science B.V., 2002, p247-
O'Dwyer, S., Xie, H., Corish, J., Morton-Blake, D.A. , An atomistic simulation of the effect of pressure on conductive polymers, JOURNAL OF PHYSICS-CONDENSED MATTER, 13, (10), 2001, p2395 - 2410
S.O'Dwyer, H.-W.Xie, J.Corish and D.A.Morton-Blake, An atomistic simulation of the effect of pressure on conductive polymers, Journal of Physics: Condensed Matter , 13, 2001, p2395-
Xie, H., O'Dwyer, S., Corish, J., Morton-Blake, D.A. , The thermochromism of poly(3-alkylthiophene)s: The role of the side chains, SYNTHETIC METALS, 122, (2), 2001, p287 - 296
H.-W.Xie, S.O'Dwyer, J.Corish and D.A.Morton-Blake, 'The thermochromism of poly(alkylthiophene)s: the rôle of the side chains, Synthetic Metals , 122, 2000, p287-
Corish, J., Morton-Blake, D.A. , A molecular dynamics investigation of chain conformational changes in compressed bilayers, Molecular Simulation, 25, (6), 2000, p339 - 360
Xie, H., Corish, J., Morton-Blake, D.A. , Thermochromic distortions in a poly(3-alkylthiophene): An atomistic simulation investigation, SYNTHETIC METALS, 113, (1-2), 2000, p65 - 72
H.-W.Xie, J.Corish, D.A.Morton-Blake and K.Aasmundtveit, Thermochromic distortions in a poly(alkylthiophene): an atomistic simulation investigation, Synthetic Metals, 113, 2000, p65-
Xie, Hongwei., Corish, J., Ali, S.G., Morton-Blake, D.A. and Aasmundtveit K. , Lattice simulations of thermochromic distortions in poly(alkylthiophene)s, SYNTHETIC METALS, 101, (1-3), 1999, p318 - 319
Xie, H. , Corish, J., Morton-Blake, D.A. , Aasmundtveit, K., Atomistic simulation of thermochromic distortions in poly(3-butylthiophene), RADIATION EFFECTS AND DEFECTS IN SOLIDS, 151, (1), 1999, p261 - 266
M.Arthurs, J.C.Bickerton, G.Hogarth, D.A.Morton-Blake, G.Kubal, Substituted cyclopentadienyl compounds: V, Journal of Organometallic Chemistry, 571, 1998, p43-
Atomistic simulations of lubricated motion in, editor(s)J.V.Carstensen, T.Leffers, T.Lorentzen, O.B.Pedersen, B.F.Sørensen and G.Winther , Modelling of Structure and Mechanics of Materials from Microscale to Product, Roskilde, Denmark , Risø National Laboratory, Roskilde, 1998, pp229 - 234, [J.Corish and D.A.Morton-Blake]
J. Corish and D.A.Morton-Blake, An atomic scale simulation of lubricated motion, Molecular Simulation, 21, 1998, p41-
J. Corish and D. A. Morton-Blake , An Atomic-Scale Simulation of Lubricated Motion , MOLECULAR SIMULATION, 21, (1), 1998, p41 - 66
J.Corish, D.A. Morton-Blake, F. Béniêre, M.Lantoine and. M.Marchetti, , 'Atomistic Simulation Investigations of the Thermochromicity of Poly(3-alkylthiophene) lattices', Material Science Forum , Switzerland, Trans-Tech Publications, 1997, 239 - 241
J. Corish D.E. Feeley, D.A. Morton-Blake, F. Bénière and M.Marchetti, 'Atomistic investigations of thermochromism in a poly(3-alkylthiophene), Journal of Physical Chemistry B, 101, 1997, p10075 - 10085
Feargal O'Donoghue and D.A.Morton-Blake, An atomic simulation of inter-ring torsion in crystalline phenylene oligomers, Irish Universities Chemistry Research Colloquium, University of Limerick, October 1996, 1996
D.A.Mac Dónaill and D.A.Morton-Blake, Polarization effects on aminoacid and peptide conformations, Philosophical Magazine B, 73, 1996, p139-
Atomistic simulation investigations in, editor(s)M.E.G. Lyons , Electroactive Polymer Electrochemistry II, New York and London , Plenum Press, 1996, [D.A.Morton-Blake and J.Corish]
Corish, J. , Morton-Blake, D.A., Beniere, F., Lantoine, M. , Interaction of side-chains in poly(3-alkylthiophene) lattices, JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 92, (4), 1996, p671 - 677
Veluri, K. , Corish, J. , Morton-Blake, D.A. , Beniere, F., A lattice simulation of the migration of the BF4- ion in polythiophene and polypyrrole lattices, BRITISH JOURNAL OF CANCER, 365, (1), 1996, p13 - 19
Kalyani Veluri, J.Corish, D.A.Morton-Blake and F.Bénière, 'An atomistic simulation of the migration of BF4- ions in doped polyacetylene, Journal of Molecular Structure (Theochem), 365, 1996, p13-
J.Corish, D.A.Morton-Blake, F.O'Donoghue, J.L.Baudour, F. Bénière and B.Toudic, An atomistic simulation investigation of the inter-ring torsion in crystalline biphenyl, Journal of Molecular Structure (Theochem), 358, 1995, p29-
Des Feeley and D.A. Morton-Blake, Host-dopant interactions and ion migration in alkali-metal-doped polyacetylene, Journal of Molecular Structure (Theochem), 331, 1995, p127 - 138
J. Corish, D.A. Morton-Blake, Kalyani Veluri and F. Bénière, Atomistic lattice simulations of dopant migration in planar- and helical chain- conductive polymers, Radiation Effects and Defects in Solids, 134, (1), 1995, p171 - 174
The simulation of solvent effects on the secondary structures of peptides in, Perspectives in Protein Engineering and Complementary Technologies. Third International Synposium, Birmingham, Mayflower Worldwide Ltd., 1995, pp39 - 40, [D.A. Mac Dónaill and D.A. Morton-Blake]
Kalyani Veluri, J. Corish, D.A. Morton-Blake and F. Bénière, A lattice investigation of the migration of chloride ions in doped polypyrrole and polythiophene, Journal of Molecular Structure (Theochem), 334, 1995, p109 - 120
J. Corish, D.A. Morton-Blake, Kalyani Veluri and F. Bénière, An atomistic investigation of helical polythiophene, Molecular Simulation, 14, 1995, p381 - 394
M. Arthurs, J.C. Bickerton, G.Kubal, J. O'Sullivan, C. Piper, G. Hogarth and D.A. Morton-Blake, Substituted cyclopentadienyl compounds: III An nmr and molecular orbital study of conformational preferences in some substituted cyclopentadienyl-rhodium-diene compounds and the crystal structure of (methanoylcyclopentadienyl)-(2,3-dimethoxybutadiene)rhodium (I), Journal of Organometallic Chemistry, 467, 1994, p135 - 143
G. Hogarth, M. Arthurs, J.C. Bickerton, L. Daly, C.Piper, D. Ralfe and D.A. Morton-Blake, Substituted cyclopentadienyl compounds: IV Nmr spectra of chloro-substituted cyclopentadienyl-rhodium-diene compounds and the crystal structure of (chlorocyclopentadienyl)-(2,3-dimethoxybutadiene) rhodium (i), Journal of Organometallic Chemistry , 467, 1994, p145 - 150
Kalyani Veluri, J. Corish, D.A. Morton-Blake and F. Bénière, Simulation studies on pristine and doped lattices of polypyrrole and polythiophene: An investigation of dopant migration in the lattice regions, Irish Universities' Research Colloquium, University of Cork, University of Cork, 1993, 1993
J. Corish, D.A. Morton-Blake, Kalyani Veluri and F. Bénière, Journal of Molecular Structure (Theochem) , 283, 1993, p121 - 134
J. Corish, D.A. Morton-Blake and Kalyani Veluri, Atomistic simulation investigations of electroactive polymers, The Polymer Conference, Robinson College, University of Cambridge, July 1993, 1993
T.J. McNally and D.A. Morton-Blake, Investigations of the interaction between charged and dopant-associated defects in some conjugated polymers, The Polymer Conference, Robinson College, University of Cambridge, July 1993, 1993
Kalyani Veluri, J. Corish, D.A. Morton-Blake and F. Bénière, Simulation studies on pristine and doped lattices of polypyrrole and polythiophene: An investigation of dopant migration in the lattice regions, Irish Universities' Research Colloquium, University of Cork, University of Cork, 1993
J. Corish, D.A. Morton-Blake, Kalyani Veluri, V.C.A. Hanratty and F. Bénière, Atomistic lattice simulation of ion-doped conducting polymers, International Polymer Modelling Conference, University of Reading, September 1992, 1992
Atomistic simulation investigations of defects in lattices of doped conducting polymers in, editor(s)O. Kanert and J.M. Spaeth , Defects in insulating materials 2, Singapore, World Scientific , 1992, pp890 - 892, [J. Corish, D.A. Morton-Blake, Kalyani Veluri, V.C.A. Hanratty and F. Bénière]
J. Corish, D.A. Morton-Blake, Kalyani Veluri, V.C.A. Hanratty and F. Bénière, The atomistic simulation of dopant migration in polyacetylene, 'Conducting polymers' conference, University of Oxford, March 1992, 1992
D.A. Morton-Blake and M.E. Mura, Polarizability calculations in conjugated hydrocarbon chains, Synthetic Metals, 53, 1992, p37 - 46
D.A. Morton-Blake and M.E. Mura, The calculation of molecular polarizabilities in long-chain polyenes, 'Conducting Polymers' conference, University of Oxford, March 1992, 1992
J. Corish, V.C.A. Hanratty, D.A. Morton-Blake and F. Bénière, Host-dopant interactions in ion-dpoed polymers, Molecular Simulation, 9, 1992, p65 - 79
M. Arthurs, C.Piper, D.A. Morton-Blake and M.G.B. Drew, Substituted cyclopentadienyl compounds: A molecular orbital study of ringslippage in some rhodium (I) derivatives and the x-ray structure of phenylcyclopentadienylbis(ethene) rhodium (I), Journal of Organometallic Chemistry , 429, 1992, p257 - 267
J. Corish, V.C.A Hanratty, D.A. Morton-Blake and F. Bénière, An electrostatic investigation of the motion of alkali metal cations through polyacetylene, Synthetic Metals, 39, 1991, p311 - 317
J. Corish, V.C.A. Hanratty, D.A. Morton-Blake and F. Bénière, The motion of ions in potassium-doped polyacetylene, Radiation Effects and Defects in Solids, 119, (2), 1991, p499 - 507
J. Corish, V.C.A. Hanratty, D.A. Morton-Blake, F. Bénière and A. Morin , Atomistic simulation calculations on the structures of conducting polymers. Part II: Doped polyacetylene and polyacetylene, Journal of Molecular Structure (Theochem), 207, 1990, p53 - 65
D.A. Morton-Blake, Interatomic potentials in conducting polymer systems, Molecular Simulation, 4, 1990, p285 - 291
D.A. Morton-Blake, An electrostatic investigation of alkali-metal-doped polyacetylene, Synthetic Metals, 35, 1990, p281 - 293
J. Corish, V.C.A. Hanratty, D.A. Morton-Blake, F. Bénière and A. Morin, Atomistic simulation calculations on the structures of conducting polymers. Part I: Pristine polyacetylene and polyacetylene, Journal of Molecular Structure (Theochem), 207, 1990, p41 - 51
Mass transport in conducting polymers: An experimental and computer simulation study in, editor(s)H. Kuzmany, M. Mehring and S. Roth , Springer Series in Solid State Sciences 91, Berlin, Heidelberg, Springer Verlag, 1989, pp38 - 41, [A. Morin, M. Bénière, S. Pekker, F. Bénière, D.A. Morton-Blake, V.C.A. Hanratty and J. Corish]
J. Corish, F.Jugie, D.A. Morton-Blake, M.Leslie and F.Bénière, Lattice simulation investigations of the migration of lithium in lithium-intercalated graphite, Physical Review B, 41, 1988, p10870 - 10871
Morton-Blake, D.A. , Corish, J. , Bénière, F. , Lattice-simulation investigation of the migration of lithium in C6Li, Physical Review B , 37, (8), 1988, p4180 - 4187
C.J. Cardin, D.J. Cardin, D.A. Morton-Blake, H. Parge and A. Roy, The crystal and molecular structure of [MCl(CPh=CM3)2(C2H5)2]: an unusual pi-interaction with the metals and molecular orbital calculations on model compounds, Dalton Transactions, 1987, p1641 - 1645
J. Corish, V.C.A. Hanratty, D.A. Morton-Blake, A. Morin and F. Bénière, Etude de la migration des dopants dans le polyacétylène par simulation sur ordinateur, Jours de Electrochimie, Dijon, France 1987, 1987
Morton-Blake, D.A. , Corish, J. , Beniere, F. , A molecular orbital study of the bonding in complexes of lithium with polynuclear aromatic hydrocarbons, Theoretica Chimica Acta , 68, (5), 1985, p389 - 405
M. Arthurs, H.Karodia, M.Sedgewick, D.A. Morton-Blake, C.J. Cardin and H. Parge, A proton nmr, mass spectral and extended Hückel study of some olefin complexes of rhodium and iridium, Journal of Organometallic Chemistry, 291, 1985, p231 - 251
D.A. Mac Dónaill and D.A. Morton-Blake, A calcuation of the relative protonation energies of amines in solution, Theoretica Chemica Acta, 65, 1984, p13 - 22
D.A. Morton-Blake, Changes in the band structure of a polymer on lowering the translational symmetry, Theoretica Chimica Acta, 61, 1982, p193 - 202
D.A. Morton-Blake, Periodic perturbations of a polymer, Theoretica Chimica Acta, 59, 1981, p213 - 227
D.A. Morton-Blake, The effect of symmetry lowering on the band structure of polyacetylene, International Journal of Quantum Chemistry, 18, 1980, p937 - 951
D.A. Morton-Blake and N.R. Russell, A molecular orbital treatment of complex cations of magnesium and beryllium with acetonitrile, International Journal of Quantum Chemistry, 18, 1980, p1405 - 1413
D.A. Morton-Blake, The perturbation of a polymer molecular orbital, Theoretica Chimica Acta, 56, 1980, p93 - 112
D.A. Morton-Blake, The effect of ring opening on the molecular orbitals of a cyclic polymer, Theoretica Chimica Acta, 51, 1979, p85 - 95
D.A. Morton-Blake, An appraisal of the McLachlan perturbation method to calculate spin densities, Proceedings of the Royal Irish Academy, 728, 1972, p403 - 413
D.A. Morton-Blake, Electron paramagnetic resonance of nickel acetate: irradiatio-induced spin pairing, Journal of Physical Chemistry, 74, 1970, p1508 - 1511
D.A. Morton-Blake, Electron paramagnetic resonance of cupric acetate: irradiation-induced spin pairing, Journal of Physical Chemistry, 73, 1969, p2964 - 2969
J.M. Barbour, D.A. Morton-Blake and A.L. Porte, Electron paramagnetic resonance of Cu(2+) in dibarium zinc formate tetrahydrate, Journal of the Chemical Society A, 1968, p878 - 884
A.P. Lane, D.A. Morton-Blake and D.S. Payne, Tervalent phosphorus-nitrogen chemistry: di(alkylamino)-phenylphosphines, Journal of the Chemical Society A, 1967, p1492 - 1498
T.H. Goodwin and D.A. Morton-Blake, A simple molecular orbital study of the beta - alpha- and p-bands in triphenylene, Theoretica Chimica Acta , 2, 1964, p75 - 83
T.H. Goodwin and D.A. Morton-Blake, An empirical determination of the Hückel parameter beta and of the C-C and C-H bond energies in aromatic hydrocarbons , Journal of the Chemical Society A , 1964, p615 - 618
T.H. Goodwin and D.A. Morton-Blake, LCAO-MO calculations on pyrene homologues, Tetrahedron Letters , 14, 1963, p901 - 904
T.H. Goodwin and D.A. Morton-Blake, The configuration of diphenyl in the crystalline and in the vapour state: a simple non-bonded H-H potential function, Theoretica Chimica Acta, 1, 1963, p458 - 462
Non-Peer-Reviewed Publications
D.A. Morton-Blake, Ion selection by redox changes in a soluble helical polythiophene channel, Diffusion Fundamentals, 9, 2016, p1 - 19
Darren Leith and D.A. Morton-Blake, A molecular dynamics simulation of the structure and properties of a self-assembled monolayer formed from an amphiphilic polymer on a water surface, Chemistry Irish Students' Colloquium, University of Galway, April 2006