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
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
J. Corish and D. A. Morton-Blake, The migration of ions through poly(3-octylthiophene), Synthetic Metals, 151, (1), 2005, p49 - 59
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 anions through poly(3-octylthiophene) matrices', Physica Status Solidi (C), 2, (1), 2005, p681 - 684
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
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
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-
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
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-
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
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-
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-
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
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
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
M.Arthurs, J.C.Bickerton, G.Hogarth, D.A.Morton-Blake, G.Kubal, Substituted cyclopentadienyl compounds: V, Journal of Organometallic Chemistry, 571, 1998, p43-
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
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, 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
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-
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
D.A.Mac Dónaill and D.A.Morton-Blake, Polarization effects on aminoacid and peptide conformations, Philosophical Magazine B, 73, 1996, p139-
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
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
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]
J. Corish, D.A. Morton-Blake, Kalyani Veluri and F. Bénière, An atomistic investigation of helical polythiophene, Molecular Simulation, 14, 1995, p381 - 394
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, 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-
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
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
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]
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
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
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
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 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
D.A. Morton-Blake and M.E. Mura, Polarizability calculations in conjugated hydrocarbon chains, Synthetic Metals, 53, 1992, p37 - 46
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
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
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, 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
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
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, 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 I: Pristine polyacetylene and polyacetylene, Journal of Molecular Structure (Theochem), 207, 1990, p41 - 51
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 II: Doped polyacetylene and polyacetylene, Journal of Molecular Structure (Theochem), 207, 1990, p53 - 65
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]
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
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
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
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
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 perturbation of a polymer molecular orbital, Theoretica Chimica Acta, 56, 1980, p93 - 112
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 effect of symmetry lowering on the band structure of polyacetylene, International Journal of Quantum Chemistry, 18, 1980, p937 - 951
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, 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
T.H. Goodwin and D.A. Morton-Blake, LCAO-MO calculations on pyrene homologues, Tetrahedron Letters , 14, 1963, p901 - 904
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