Publications
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2011
11.
D. Robinson, N. A. Besley, P. O'Shea and J. D. Hirst, "Water Order Profiles on Phospholipid / Cholesterol Membrane Bilayer Surfaces", J. Comp. Chem. 32, 2613 (2011).
DOI: 10.1002/jcc.21840
DOI: 10.1002/jcc.21840
10.
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 115, 4160 (2011).
DOI: 10.1021/jp1111372
DOI: 10.1021/jp1111372
9.
N. A. Besley and D. Robinson, "Theoretical Simulation of the Spectroscopy and Dynamics of a Red Copper Protein", Faraday Discussions 148, 55 (2011).
DOI: 10.1039/C004231E
DOI: 10.1039/C004231E
2010
8.
D. Robinson and N. A. Besley, "Modelling the Spectroscopy and Dynamics of Plastocyanin", Phys. Chem. Chem. Phys. 12, 9667 (2010).
DOI: 10.1039/c001805h
DOI: 10.1039/c001805h
2009
7.
D. Robinson, N. A. Besley, P. O'Shea and J. D. Hirst, "Calculating the fluorescence of 5-hydroxytryptophan in proteins", J. Phys Chem. B 113, 14521 (2009).
DOI: 10.1021/jp9071108
DOI: 10.1021/jp9071108
6.
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, 113, 2535 (2009).
DOI: 10.1021/jp808943d
DOI: 10.1021/jp808943d
2008
5.
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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., 10, 1734 (2008). DOI: 10.1039/b719980e |
2007
4.
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
DOI: 10.1063/1.2827011
3.
D. Robinson and J. J. W. McDouall, "Simplified Reference Wavefunctions for Multireference Perturbation Theory", J. Phys. Chem. A 111, 9815 (2007).
DOI: 10.1021/jp071641k
DOI: 10.1021/jp071641k
2.
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. 3, 1306 (2007).
DOI: 10.1021/ct700037z
DOI: 10.1021/ct700037z
2006
1.
D. Robinson and J. J. W. McDouall, "Multireference Perturbation Theory Applied to Multiconfigurational Problems: is the CASSCF Step Necessary?", Mol. Phys. 104, 681 (2006).
DOI: 10.1080/00268970500417952
DOI: 10.1080/00268970500417952