Publications

Journal publications

  1. S. S. Amin, K. D. Jones, A. J. Kibler, H. A. Damian, J. M. Cameron, K. S. Butler, S. P. Argent, M. Winslow, D. Robinson, N. J. Mitchell, H. W. Lam, G. N. Newton, “Diphosphoryl-functionalized Polyoxometalates: Structurally and Electronically Tunable Hybrid Molecular Materials”, Angew. Chem. Int. Ed. 2023, in press. DOI: 10.1002/anie.202302446
  2. A. Kibler, N. Tsang, M. Winslow, S. Argent, H. W. Lam, D. Robinson, G. N. Newton, “The Electronic Structure and Photoactivity of Organoarsenic Hybrid Polyoxometalates”, Inorg. Chem. 2023, 62, 3585-3591. DOI: 10.1021/acs.inorgchem.2c04249
  3. A. M. Tsouri and D. Robinson, “Reactions of singlet oxygen with cholesterol: a computational study”, Mol. Phys. 2022, e2139305. DOI: 10.1080/00268976.2022.2139305
  4. M. Winslow and D. Robinson, “Computational development of a phase-sensitive membrane raft probe”, Phys. Chem. Chem. Phys. 2022, 24, 8260-8268. DOI: 10.1039/D2CP00431C
  5. S. S. Amin, J. M. Cameron, M. Winslow, E. S. Davies, S. P. Argent, D. Robinson and G. N. Newton, “A mixed-addenda Mo/W organofunctionalized hybrid polyoxometalate”, Eur. J. Inorg. Chem. 2022, e202200019. DOI: 10.1002/ejic.202200019
  6. A. Al-jabiry, M. Palmer, J. Langridge, J. Bellamy-Carter, D. Robinson and Neil J. Oldham, “Combined Chemical Modification and Collision Induced Unfolding Using Native Ion Mobility-mass Spectrometry Provides Insights into Protein Gas-phase Structure”, Chem. Eur. J. 2021, 27, 13783-13792. DOI: 10.1002/chem.202101857
  7. D. Robinson, S. Alarfaji and J. D. Hirst, “Benzene, Toluene and Mono-Substituted Derivatives: Diabatic Nature of the Oscillator Strengths of S1 <- S0 Transitions”, J. Phys. Chem. A, 2021, 125, 5237–5245. DOI: 10.1021/acs.jpca.1c01685
  8. D. J. L. Golding, N. Carter, D. Robinson and A. J. Fitzpatrick, “Crystallisation-Induced Emission Enhancement in Zn(II) Schiff Base Complexes with a Tuneable Emission Colour”, Sustainability 2020, 12, 9599. DOI: 10.3390/su12229599.
  9. A. Solé-Daura, A. Rodríguez-Fortea, J. M. Poblet, D. Robinson, J. D. Hirst, J. J. Carbó, “Origin of Selectivity in Protein Hydrolysis by Zr(IV)-Containing Metal Oxides as Artificial Proteases”, ACS Catalysis 2020, 10, 13455-13467. DOI: 10.1021/acscatal.0c02848
  10. M. Winslow, W. B. Cross and D. Robinson, “Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2”, J. Chem. Theory Comput. 2020, 16, 3253-3263. DOI: 10.1021/acs.jctc.9b00917
  11. R. Nouch, S. Woodward, D. Willcox, D. Robinson and W. Lewis, “Mechanistic Insight Driven Rate Enhancement of Asymmetric Copper-Catalysed 1,4-Addition of Dialkylzinc Reagents to Enones”, Organometallics 2020, 39, 834-840. DOI: 10.1021/acs.organomet.0c00005
  12. D. Robinson, D. J. Irvine, J. P. Robinson, E. H. Lester, S. W. Kingman and G. Dimitrakis, “Predicting the Behaviour of Near-Critical and Supercritical Alcohols at Microwave Frequencies: Validation of Molecular Dynamic Simulations as a Tool than can Substitute for Measurements under Extreme Experimental Conditions”, J. Supercritical Fluids 2019, 146, 165-171. DOI: 10.1016/j.supflu.2019.01.018
  13. H. R. Sharpe, A. M. Geer, L. J. Taylor, B. M. Gridley, T. J. Blundell, A. J. Blake, E. S. Davies, W. Lewis, J. McMaster, D. Robinson and D. L. Kays, “Selective Reduction and Homologation of Carbon Monoxide by Organometallic Iron Complexes”, Nature Comms. 2018, 9, 3757. DOI: 10.1038/s41467-018-06242-w
  14. D. Robinson, “Comparison of the Transition Dipole Moments Calculated by TDDFT with High Level Wavefunction Theory”, J. Chem. Theory Comput. 2018, 14, 5303-5309. DOI: 10.1021/acs.jctc.8b00335
  15. E. K. Rusbridge, Y. Peng, A. K. Powell, D. Robinson and A. J. Fitzpatrick, “An Octahedral Tetrachlorido Fe(II) Complex with Aminopyrazinium Ligands from a Serendipitous Redox Synthesis Exhibiting Magnetic Exchange Through Non-Covalent 3-D Architectures”, Dalton Trans. 2018, 47, 7644-7648. DOI: 10.1039/C8DT01401A
  16. C. Ripoll, C. Cheng, E. Garcia-Fernandez, J. Li, A. Orte, H. Do, L. Jiao, D. Robinson, L. Crovetto, J. A. Gonzalez-Vera, E. M. Talavera, J. M. Alverez-Pez, N. Boens and M. J. Ruedas-Rama, “Synthesis and Spectroscopy of Benzylamine-Substituted BODIPYs for Bioimaging”, Eur. J. Org. Chem. 2018, 2561-2571. DOI: 10.1002/ejoc.201800083
  17. D. J. Shaw, R. E. Hill, N. Simpson, F. S. Husseini, K. Robb, G. M. Greetham, M. Towrie, A. W. Parker, D. Robinson, J. D. Hirst, P. A. Hoskisson and N. T. Hunt, “Examining the Role of Protein Structural Dynamics in Drug Resistance in Mycobacterium Tubercolosis”, Chem. Sci. 2017, 8, 8384-8399. DOI: 10.1039/C7SC03336B
  18. D. Willcox, R. Nouch, A. Kingsbury, D. Robinson, J. V. Carey, S. Brough and S. Woodward, “Kinetic Analysis of Copper(I)/Feringa-Phosphoramidite Catalysed AlEt3 1,4-Addition to Cyclohex-2-en-1-one”, ACS Catal. 2017, 7, 6901-6908. DOI: 10.1021/acscatal.7b02198  ACS Editor’s Choice Article
  19. S. Fujimoto, J. M. Cameron, R. -J. Wei, K. Kastner, D. Robinson, V. Sans, G. N. Newton and H. Oshio, “A Simple Approach to the Visible Light Photoactivation of Molecular Metal Oxides”, Inorg. Chem. 2017, 56, 12169–12177. DOI: 10.1021/acs.inorgchem.7b01499
  20. R. -J. Wei, T. Shiga, G. N. Newton, D. Robinson, S. Takeda and H. Oshio, “A Cyanide-bridged Magnetically-switchable Cage with Encapsulated Water Molecules”, Inorg. Chem. 2016, 55, 12114-12117.  DOI: 10.1021/acs.inorgchem.6b02306
  21. J. M. Cameron, S. Fujimoto, K. Kastner, R. -J. Wei, D. Robinson, V. Sans, G. N. Newton and H. Oshio, “Orbital Engineering: Photoactivation of an Organofunctionalized Polyoxotungstate”, Chem. Eur. J. 2017, 23, 47-50. DOI: 10.1002/chem.201605021
  22. F. Husseini, D. Robinson, N. T. Hunt, A. W. Parker and J. D. Hirst, “Computing Infrared Spectra of Proteins Using the Exciton Model”, J. Comput. Chem. 2017, 38, 1362-1375. DOI: 10.1002/jcc.24674
  23. C.  Hurd, N. A. Besley and D. Robinson, “A QM/MM Study of the Nature of the Entatic State in Plastocyanin”, J. Comput. Chem. 2017, 38, 1431-1437. DOI: 10.1002/jcc.24666
  24. A. Orte, E. Debroye, M. J. Ruedas-Rama, E. Garcia-Fernandez, D. Robinson, L. Crovetto, E. M. Talavera, J. M. Alvarez-Pez, V. Leen, B. Verbelen, L. C. Dias de Rezende, W. Dehaen, J. Hofkens, M. Van der Auweraer and N. Boens, “Effect of the Substitution Position (2, 3 or 8) on the Spectroscopic and Photophysical Properties of BODIPY Dyes with a Phenyl, Styryl or Phenylethynyl Group, RSC Adv. 2016, 6, 102899-102913. DOI: 10.1039/C6RA22340K
  25. A. Ghumman and D. Robinson, “Modulation of the Turkey β1-Adrenergic Receptor by Membrane Rafts – Insight from Molecular Dynamics”, ChemistrySelect 2016, 1, 4274-4276. DOI: 10.1002/slct.201600849
  26. S. V. Bhat, D. Robinson, J. E. Moses and P. Sharma, “Synthesis of oxadiazol−5−imines via the cyclative capture of in situ generated cyanamide ions and nitrile oxides”, Org. Lett. 2016, 18, 1100-1103. DOI: 10.1021/acs.orglett.6b00203
  27. L. Jiao, C. Yu, J. Wang, E. A. Briggs, N. A. Besley, D. Robinson, M. J. Ruedas-Rama, A. Orte, L. Crovetto, E. M. Talavera, J. M. Alvarez-Pez, M. Van der Auweraer and N. Boens, “Unusual Spectroscopic and Photophysical Properties of meso-tert-ButylBODIPY in Comparison to Related Alkylated BODIPY Dyes”, RSC Adv. 2015, 5, 89375-89388. DOI: 10.1039/c5ra17419h
  28. D. Robinson, “Accurate Excited State Geometries within Reduced Subspace TDDFT/TDA”, J. Chem. Theory Comput. 2014, 10, 5346–5352. DOI: 10.1021/ct500687j
  29. Z. Li, D. Robinson and J. D. Hirst, “Vibronic structure in the far-UV electronic circular dichroism spectra of proteins”, Faraday Discussions 2014, 177, 329-344. DOI: 10.1039/C4FD00163J
  30. H. L. Blake and D. Robinson, “QM/MM Studies of Contemporary and Novel Membrane Raft Fluorescent Probes”, Molecules 2014, 19, 10230-10241. DOI: 10.3390/molecules190710230
  31. D. Robinson, “Splitting Multiple Bonds: A Comparison of Methodologies on the Accuracy of Bond Dissociation Energies”, J. Comp. Chem. 2013, 34, 2625-2634. DOI: 10.1002/jcc.23433
  32. D. Robinson, “A Polarizable Force-Field for Cholesterol and Sphingomyelin”, J. Chem. Theory Comput. 2013, 9, 2498-2503. DOI: 10.1021/ct400103e
  33. E. A. Briggs, N. A. Besley and D. Robinson, “QM/MM Excited State Molecular Dynamics and Fluorescence Spectroscopy of BODIPY”, J. Phys. Chem. A 2013, 117, 2644-2650. DOI: 10.1021/jp312229b
  34. D. Robinson, N. A. Besley, P. O’Shea and J. D. Hirst, “Water Order Profiles on Phospholipid / Cholesterol Membrane Bilayer Surfaces”, J. Comp. Chem. 2011, 32, 2613-2618. DOI: 10.1002/jcc.21840
  35. D. Robinson, N. A. Besley, P. O’Shea and J. D. Hirst, “Di-8-ANEPPS Emission Spectra in Phospholipid/Cholesterol Membranes: A Theoretical Study”, J. Phys. Chem. B 2011, 115, 4160-4167. DOI: 10.1021/jp1111372
  36. N. A. Besley and D. Robinson, “Theoretical Simulation of the Spectroscopy and Dynamics of a Red Copper Protein”, Faraday Discussions 2011, 148, 55-70. DOI: 10.1039/C004231E
  37. D. Robinson and N. A. Besley, “Modelling the Spectroscopy and Dynamics of Plastocyanin”, Phys. Chem. Chem. Phys. 2010, 12, 9667-9676. DOI: 10.1039/c001805h
  38. D. Robinson, N. A. Besley, P. O’Shea and J. D. Hirst, “Calculating the fluorescence of 5-hydroxytryptophan in proteins”, J. Phys Chem. B 2009, 113, 14521-14528. DOI: 10.1021/jp9071108
  39. D. Robinson, N. A. Besley, E. A. M. Lunt, P. O’Shea and J. D. Hirst, “Electronic structure of 5-hydroxyindole: from gas-phase to explicit solvation”, J. Phys. Chem. B, 2009, 113, 2535-2541. DOI: 10.1021/jp808943d
  40. P. Jayapal, D. Robinson, M. Sundararajan, I. H. Hiller and J. J. W. McDouall, “High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases”, Phys. Chem. Chem. Phys., 2008, 10, 1734-1738. DOI: 10.1039/b719980e
  41. J. J. W. McDouall and D. Robinson, “Approximate Procedures in Multireference Perturbation Theory: Successes and Limitations”. In International Conference of Computational Methods in Science and Engineering, edited by G. Maroulis and T. Simos, American Institute of Physics, Melville, New York, 963, 268–291 (2007). DOI: 10.1063/1.2827011
  42. D. Robinson and J. J. W. McDouall, “Simplified Reference Wavefunctions for Multireference Perturbation Theory”, J. Phys. Chem. A 2007, 111, 9815-9822. DOI: 10.1021/jp071641k
  43. D. Robinson and J. J. W. McDouall, “CASCI Reference Wave Functions for Multireference Perturbation Theory Built from Hartree-Fock or Kohn-Sham Orbitals”, J. Chem. Theory Comput. 2007, 3, 1306-1311. DOI: 10.1021/ct700037z
  44. D. Robinson and J. J. W. McDouall, “Multireference Perturbation Theory Applied to Multiconfigurational Problems: is the CASSCF Step Necessary?”, Mol. Phys. 2006, 104, 681-690. DOI: 10.1080/00268970500417952