If you would like pre-/reprints of any of these articles, then please get in touch with me.


A. Lai, J. Clifton, P. L. Diaconescu, N. Fey, “Computational mapping of redox-switchable metal complexes based on ferrocene derivatives”, Chem. Commun., 2019, 55, 7021-7024.

D. J. Durand, N. Fey, “Computational Ligand Descriptors for Catalyst Design, Chem. Rev. 2019, 119, 6561-6594.

H. Abas, J. Mas‐Roselló, M. M. Amer, D. J. Durand, R. R. Groleau, N. Fey, J. Clayden, “Asymmetric and Geometry‐Selective α‐Alkenylation of α‐Amino Acids”, Angew. Chem. Int. Ed. 2019, 131, 2440-2444.

B. M. Mills, Z. Shao, S. R. Flynn, P. Rannou, D. M. Lindsay, N. Fey, C. F. J. Faul, “Tipping the polaron–bipolaron balance: concentration and spin effects in doped oligo(aniline)s observed by UV-vis-NIR and TD-DFT”, Mol. Syst. Des. Eng., 2019, 4, 103-109.


A. D. Gorman, J. A. Bailey, N. Fey, T. A. Young, H. A. Sparkes, P. G. Pringle, “Inorganic Triphenylphosphine”, Angew. Chem. Int. Ed. 2018, 57, 15802-15806.

H. L. Messiha, S. T. Ahmed, V. Karuppiah, R. Suardíaz, G. A. Ascue Avalos, N. Fey, S. Yeates, H. S. Toogood, A. J. Mulholland, N. S. Scrutton, “Biocatalytic Routes to Lactone Monomers for Polymer Production”, Biochemistry 2018, 57, 1997–2008.

R. J. Newland, A. Smith, D. M. Smith, N. Fey, M. J. Hanton, S. M. Mansell, “Accessing Alkyl- and Alkenylcyclopentanes from Cr-Catalyzed Ethylene Oligomerization Using 2-Phosphinophosphinine Ligands”, Organometallics 2018, 37, 1062–1073.


X. Ma, J. J. Farndon, T. A. Young, N. Fey, J. F. Bower, “A Simple and Broadly Applicable C−N Bond Forming Dearomatization Protocol Enabled by Bifunctional Amino Reagents”, Angew. Chem. Int. Ed. 2017, 56, 14531-14535.

R. Costil, H. J. A. Dale, N. Fey, G. Whitcombe, J. V. Matlock, J. Clayden, “Heavily Substituted Atropisomeric Diarylamines by Unactivated Smiles Rearrangement of N-Aryl Anthranilamides”, Angew. Chem. Int. Ed. 2017, 56, 12533-12537.

P. Hinchliffe, Q. E. Yang, E. Portal, T. Young, H. Li, C. L. Tooke, M. J. Carvalho, N. G. Paterson, J. Brem, P. R. Niumsup, U. Tansawai, L. Lei, M. Li, Z. Shen, Y. Wang, C. J. Schofield, A. J Mulholland, J. Shen, N. Fey, T. R. Walsh, J. Spencer, “Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1”, Scientific Reports 2017, 7,  Article number: 39392. Press release here.


B. M. Mills, N. Fey, T. Marszalek, W. Pisula, P. Rannou, C. F. J. Faul, “Exploring Redox States, Doping and Ordering of Electroactive Star-Shaped Oligo(aniline)s”, Chem. Eur. J. 2016, 22, 16950. Hot Paper.

A. G. Furneaux, N. A. Piro, R. Hernández Sánchez, K. M. Gramigna, N. Fey, M. J. Robinson, W. S. Kassel, C. Nataro, “Spectroscopic, structural and computational analysis of [Re(CO)3(dippM)Br]n+ (dippM = 1,1′-bis(diiso-propylphosphino)metallocene, M = Fe, n = 0 or 1; M = Co, n = 1)”, Dalton Trans. 2016, 45, 4819-4827.


O. A. Bell, G. Wu, J. S. Haataja, F. Brömmel, N. Fey, A. M. Seddon, R. L. Harniman, R. M. Richardson, O. Ikkala, X. Zhang, C. F. J. Faul, “Self-Assembly of a Functional Oligo(Aniline)-Based Amphiphile into Helical Conductive Nanowires”, J. Am. Chem. Soc., 2015, 137(45), 14288-14294.

N. Fey, S. Papadouli, P. G. Pringle, A. Ficks, J. T. Fleming, L. J. Higham, J. F. Wallis, D. Carmichael, N. Mézailles, C. Müller, “Setting P-Donor Ligands into Context: An Application of the Ligand Knowledge Base (LKB) Approach”, Phosphorus, Sulfur, and Silicon and the Related Elements, 2015, 190, 706-714

N. Fey, “Lost in Chemical Space? Maps to support organometallic catalysis”, Chem. Central J. 2015, 9:38.

L. Ciano, N. Fey, C. J. V. Halliday, J. M. Lynam, L. M. Milner, N. Mistry, N. E. Pridmore, N. S. Townsend, A. C. Whitwood, “Dispersion, solvent and metal effects in the binding of gold cations to alkynyl ligands: implications for Au(I) catalysis”, Chem. Commun. 2015, 51, 9702 – 9705.

S. J. K. Forrest, J. Clifton, N. Fey, P. G. Pringle, H. A. Sparkes, D. F. Wass, “Cooperative Lewis Pairs Based on Late Transition Metals: Activation of Small Molecules by Platinum(0) and B(C6F5)3“, Angew. Chem. Int. Ed., 2015, 54(7), 2223-2227.


J. M. Slattery, J. M. Lynam, N. Fey, “Using metal vinylidenes to probe the partnership between theory and experiment“. Book chapter for: Understanding Organometallic Reaction Mechanisms and Catalysis by Experimental and Computational Tools, Ed. V. Ananikov, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim 2014.

C. L. McMullin, N. Fey, J. N. Harvey, “Computed ligand effects on the oxidative addition of phenyl halides to phosphine supported palladium(0) catalysts”, Dalton Trans., 2014, 43, 13545 – 13556.

J. Jover, N. Fey, “The Computational Road to Better Catalysts”, Chem. Asian J., 2014, 9, 1714-1723.

O. J. S. Pickup, I. Khazal, E. J. Smith, A. C. Whitwood, J. M. Lynam, K. Bolaky, T. C. King, B. W. Rawe, N. Fey, “Computational Discovery of Stable Transition-Metal Vinylidene Complexes”, Organometallics, 2014, 33, 1751-1791.


J. Jover, N. Fey, “Screening substituent and backbone effects on the properties of bidentate P,P-donor ligands (LKB-PPscreen)”, Dalton Trans., 2013, 42, 172-181 .


J. Jover, N. Fey, J. N. Harvey, G. C. Lloyd-Jones, A. G. Orpen, G. J. J. Owen-Smith, P. Murray, D. R. J. Hose, R. Osborne, M. Purdie, “Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)”, Organometallics, 2012, 31, 5302-5306. This should be open access under ACS Author Choice, but please get in touch if you encounter any problems.

J. Berstler, A. Lopez, D. Ménard, W. G. Dougherty, W. S. Kassel, A. Hansen, A. Daryaei, P. Ashitey, M. J. Shaw, N. Fey and C. Nataro, “Synthesis and spectroelectrochemistry of transition metal carbonyls with 1,1′-bis(phosphino)metallocene ligands”,J. Organomet. Chem., 2012, 712, 37-45.

N. Fey, M. F. Haddow, R. Mistry, N. C. Norman, A. G. Orpen, T. J. Reynolds, P. G. Pringle, “Regioselective B-Cyclometalation of a Bulky o-Carboranyl Phosphine and the Unexpected Formation of a Dirhodium(II) Complex”, Organometallics, 2012, 31, 2907-2913. Open Access is available through the ACS Articles on Request policy, please contact me for a link.

N. Fey, M. Garland, J. P. Hopewell, C. L. McMullin, S. Mastroianni, A. G. Orpen, P. G. Pringle, “Stable fluorophosphines: predicted and realized ligands for catalysis”, Angew. Chem. Int. Ed. 2012, 51, 118-122.


Z. Shao, P. Rannou, S. Sadki, N. Fey, D. M. Lindsay, C. F.J. Faul, “Delineating Poly(Aniline) Redox Chemistry using Tailored Oligo(Aryleneamine)s: Towards Oligo(Aniline)-based Organic Semiconductors with Tunable Optoelectronic Properties”, Chem. Eur. J. 2011, 17, 12512-12521.

C. U. Udeh, N. Fey, C. F. J. Faul, “Functional block-like structures from electroactive tetra(aniline) oligomers”, J. Mater. Chem., 2011, 21, 18137-18153.

N. Fey, B. M. Ridgway, J. Jover, C. L. McMullin, J. N. Harvey, “Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective”, Dalton. Trans. 2011, 40, 11184 – 11191.

R. B. Bedford, N. Fey, M. F. Haddow, R. F. Sankey, “Remarkably reactive dihydroindoloindoles via palladium-catalysed dearomatisation”, Chem. Commun. 2011, 47, 3649-3651.


J. Jover, N. Fey, J. N. Harvey, G. C. Lloyd-Jones, A. G. Orpen, G. J. J. Owen-Smith, P. Murray, D. R. J. Hose, R. Osborne, M. Purdie, “Expansion of the Ligand Knowledge Base for Monodentate P-Donor Ligands (LKB-P)”, Organometallics, 2010, 29, 6245-6258. ACS Articles on Request link.

C. L. McMullin, J. Jover, J. N. Harvey and N. Fey, “Accurate modelling of Pd(0) + PhX oxidative addition kinetics”, Dalton Trans., 2010, 39, 10833-10836.

A. Lodola, J. Sirirak, N. Fey, S. Rivara, M. Mor, A. J. Mulholland, “Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths”, J. Chem. Theory Comput., 2010, 6, 2948-2960.

T. Fanjul, G. Eastham, N. Fey, A. Hamilton, A. Guy Orpen, P. G. Pringle, M. Waugh, “Palladium Complexes of the Heterodiphosphine o-C6H4(CH2PtBu2)(CH2PPh2) Are Highly Selective and Robust Catalysts for the Hydromethoxycarbonylation of Ethene”, Organometallics, 2010, 29, 2292-2305.

C. L. McMullin, B. Rühle, M. Besora, A. G. Orpen, J. N. Harvey, N. Fey, “Computational study of PtBu3 as ligand in the palladium-catalysed amination of phenylbromide with morpholine”, J. Mol. Cat. A, 2010, 324, 48-55.

J. Jover, N. Fey, M. Purdie, G. C. Lloyd-Jones, J. N. Harvey, “A computational study of phosphine ligand effects in Suzuki–Miyaura coupling”, J. Mol. Cat. A, 2010, 324, 39-47.

N. Fey, “The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models”, Dalton Trans., 2010, 39, 296-310.


N. Fey, M. F. Haddow, J. N. Harvey, C. L. McMullin, A. G. Orpen, “A ligand knowledge base for carbenes (LKB-C): maps of ligand space”, Dalton Trans., 2009, 8183-8196.

L. A. Evans, N. Fey, G. C. Lloyd-Jones, M. P. Muñoz, P. A. Slatford, “Cryptocatalytic 1,2-Alkene Migration in a Sigma-Alkyl Palladium Diene Complex”, Angew. Chem. Int. Ed., 2009, 48, 6262-6265.

M. Carreira, M. Charernsuk, M. Eberhard, N. Fey, R. van Ginkel, A. Hamilton, W. P. Mul, A. G. Orpen, H. Phetmung, P. G. Pringle, “Anatomy of Phobanes. Diastereoselective Synthesis of the Three Isomers of n-Butylphobane and a Comparison of their Donor Properties”, J. Am. Chem. Soc., 2009, 131, 3078-3092.

N. Fey, A. G. Orpen, J. N. Harvey, “Building Ligand Knowledge Bases for Organometallic Chemistry: Computational Description of Phosphorus(III)-Donor Ligands and the Metal-Phosphorus Bond”, Coord. Chem. Rev., 2009, 253, 704-722.


L. A. Evans, N. Fey, J. N. Harvey, D. Hose, G. C. Lloyd-Jones, P. Murray, A. G. Orpen, R. Osborne, G. J. J. Owen-Smith, M. Purdie, “Counterintuitive Kinetics in Tsuji-Trost Allylation: Ion Pair Partitioning and Implications for Asymmetric Catalysis”, J. Am. Chem. Soc., 2008, 130, 14471-14473.

C. J. Adams, N. Fey, Z. A. Harrison, I. V. Sazanovic, M. Towrie, J. A. Weinstein, “Photophysical Properties of Platinum(II)-Acetylide Complexes: the Effect of a Strongly Electron-Accepting Diimine Ligand on Excited State Structure”, Inorg. Chem., 2008, 47, 8242-8257.

N. Fey, J. N. Harvey, G. C. Lloyd-Jones, P. Murray, A. G. Orpen, R. Osborne, M. Purdie, “Computational Descriptors for Chelating P,P- and P, N-Donor Ligands”, Organometallics, 2008, 27, 1372-1383.


C. J. Adams, N. Fey, M. Parfitt, S. J. A. Pope, J. A. Weinstein, “Synthesis, structures and properties of a new series of platinum–diimine–dithiolate complexes”, Dalton Transactions, 2007, 4446-4456.


R. A. Mansson, A. H. Welsh, N. Fey, A. G. Orpen, “Statistical Modelling of a Ligand Knowledge Base”, J. Chem. Inf. Model. 2006, 46, 2591-2600.

N. Fey, J. A. S. Howell, J. D. Lovatt, P. C. Yates, D. Cunningham, P. McArdle, H. E. Gottlieb, S. J. Coles, “A molecular mechanics approach to mapping the conformational space of diaryl and triarylphosphines”, Dalton Trans., 2006, 5464-5475.

C. J. Adams, N. Fey, J. A. Weinstein, “Near-Infrared Luminescence from Platinum(II) Diimine Compounds”, Inorg. Chem. 2006, 45, 6105-6107.

N. Fey, S. E. Harris, J. N. Harvey, A. G. Orpen, “Adding Value to Crystallographically-Derived Knowledge Bases”, J. Chem. Inf. Model. 2006, 46, 912-929.

N. Fey, A. C. Tsipis, S. E. Harris, J. N. Harvey, A. G. Orpen, R. A. Mansson, “Development of a Ligand Knowledge Base, Part 1: Computational Descriptors for Phosphorus Donor Ligands”, Chem. Eur. J. 2006, 12, 291-302.


R.J. Deeth, N.Fey, B. Williams-Hubbard, “DommiMOE: An implementation of Ligand Field Molecular Mechanics in the Molecular Operating Environment”, J. Comput. Chem., 2005, 26, 123-130.


R. J. Deeth, N. Fey, “The Performance of Nonhybrid Density Functionals for Calculating the Structures and Spin States of Fe(II) and Fe(III) Complexes”, J. Comput. Chem., 2004, 25, 1840-1848.

R. J. Deeth, N. Fey, “A Molecular Mechanics Study of Copper(II) Catalysed Asymmetric Diels-Alder Reactions”, Organometallics, 2004, 23, 1042-1054.

a) J. P. Piquemal, B. Williams-Hubbard, N. Fey, R. J. Deeth, N. Gresh, C. Giessner-Prettre, “Inclusion of the Ligand Field Contribution in a Polarizable Molecular Mechanics: SIBFA-LF” J. Comput. Chem., 2003, 24, 1963-1970; b) J. Comput. Chem., 2004, 25, 308.

2003 and earlier

J. A. S. Howell, P. C. Yates, N. Fey, P. McArdle, D. Cunningham, S. Parsons, D. W. H. Rankin, “Molecular Mechanics Analysis of Structure and Diastereoselectivity towards Lithiation in Amido- and Aminoferrocene Complexes”, Organometallics, 2002, 21, 6272-5286.

C. A. Morrison, S. F. Bone, D. W. H. Rankin, H. E. Robertson, S. Parsons, R. A. Coxall, S. Fraser, J. A. S. Howell, P. C. Yates, N. Fey, “Conformational Properties of Substituted Ferrocenes: Experimental and Theoretical Studies of the Molecular Structures of 1,1′-Di-tert-Butylferrocene and Isopropylferrocene”, Organometallics, 2001, 20, 2309-2320.

N. Fey, “Organometallic molecular modelling – the computational chemistry of metallocenes: a review”, J. Chem. Technol. Biotechnol., 1999, 852-862. Abstract

J. A. S. Howell, N. Fey, J. D. Lovatt, P. C. Yates, P.McArdle, D. Cunningham, E. Sadeh, H. E. Gottlieb, Z. Goldschmidt, M. B. Hursthouse, M, E. Light, “Effect of fluorine and trifluoromethyl substitution on the donor properties and stereodynamical behaviour of triarylphosphines”, Dalton Trans. 1999, 3015-3028.

Last updated on 30th May 2019.

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