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Below is a list of all peer-reviewed publications. For a reprint contact me.


48. M. G. Robb, L. Bondì, S. Rodríguez-Jiménez, A. L Garden, P. Jerabek, S. A. Brooker, “Predictable Electronic Tuning of FeII and RuII Complexes via Choice of Azine: Correlation of Ligand pKa with Epa (MIII/II) of Complex”, Dalton Trans., DOI: 10.1039/D3DT03484D (2024).

47. C. Ruffman, K. G. Steenbergen, A. L. Garden, N. Gaston, “Dynamic sampling of liquid metal structures for theoretical studies on catalysis”, Chem. Sci., 15, 185-194 (2024).


46. J. R. Chan, C. A. Casey-Stevens, M. Le Ster, A. Shaib, A. Tadich, B. C. C. Cowie, H. J. Trodahl, S. A. Brown, B. J. Ruck, A. L. Garden, F. Natali, “Epitaxial growth of gadolinium and samarium thin films and their subsequent facile nitridation at ambient temperatures.”, Appl. Surf. Sci., 632, 157550 (2023).

45. N. B. Smith, T. Jowett, D. Yu, E. Pahl, A. L. Garden, “Development of a structural comparison method to promote exploration of the potential energy surface in the global optimization of nanoclusters”, J. Chem. Inf. Model., 63, 5784-5793 (2023).

44. S. M. McIntyre, C. Ennis, A. L. Garden, “A Computational Investigation into the Hydrogenation of NO on Water Ice Surfaces to Rationalize the NO:HNO:NOH Disparity in Space”, ACS Earth Space Chem., 7, 1195–1206 (2023).


43. F. Hanifpour, C. P. Canales, E. G. Fridriksson, A.Sveinbjörnsson, T. K. Tryggvason, J. Yang, C. Arthur, S. Jónsdóttir, A. L. Garden, S. Ólafsson, K. Leósson, L. Árnadóttir, E. Lewin, Y. Abghoui, Á. S. Ingason, F. Magnus, H. D. Flosadóttir, E. Skúlason, “Operando quantification of ammonia produced from computationally-derived transition metal nitride electro-catalysts”, J. Catal., 413, 956-967 (2022).

42. D. Rubin, C. E. Sansom, D. J. Richards, N. T. Lucas, A. L. Garden, P. R. Saldivia Pérez, J. M. Lord, N. B. Perry, “Halimane Diterpenes in the Alpine Daisy Celmisia viscosa: Absolute Configuration, 2,6-Dideoxyhexopyran-3-ulosides, Conformational Flexibility, and Intraspecific Variation”, J. Nat. Prod., 85, 1893-1903 (2022).

41. R. A. S. Vasdev, D. Preston, C. A. Casey-Stevens, V. Martí-Centelles, P. J. Lusby, A. L. Garden, J. D. Crowley, “Exploiting Supramolecular Interactions to Control Isomer Distributions in Reduced-Symmetry [Pd2L4]4+ Cages”, Inorg. Chem., 28, 1833-1844 (2022).

40. L. Bondì, A. L. Garden, F. Totti, P. Jerabek, S. Brooker, “Quantitative Assessment of Ligand Substituent Effects on σ‐ and π‐Contributions to Fe−N Bonds in Spin Crossover FeII Complexes”, Chem. Eur. J., 28, e202104314 (2022).

39. X. Qiu, A. L. Garden, A. J. Fairbanks, “Protecting group free glycosylation: one-pot stereocontrolled access to 1, 2-trans glycosides and (1→ 6)-linked disaccharides of 2-acetamido sugars”, Chem. Sci., 13, 4122-4130 (2022).


38. L. Bondì, S. Rodríguez-Jiménez, H. L. C. Feltham, A. L. Garden, S. Brooker, “Probing the generality of spin crossover complex T ½ vs. ligand 15 N NMR chemical shift correlations: towards predictable tuning”, Inorg. Chem. Front. 8, 4846-4857 (2021).

37. C. Ruffman, J. T. A. Gilmour, A. L. Garden, “Size-dependent trends in the hydrogen evolution activity and electronic structure of MoS2 nanotubes”, Nanoscale Adv., 3, 5860-5871 (2021).

36. C. A. Casey-Stevens, M. Yang, G. R. Weal, S. M. McIntyre, B. K. Nally, A. L. Garden, “A theoretical investigation of 38-atom CuPd clusters: the effect of potential parameterisation on structure and segregation”, Phys. Chem. Chem. Phys., 23, 15950-15964 (2021).

35. C. A. Casey-Stevens, H. Ásmundsson, E. Skúlason, A. L. Garden, “A density functional theory study of the mechanism and onset potentials for the major products of NO electroreduction on transition metal catalysts”, Appl. Surf. Sci., 552, 149063 (2021).

34. G. R. Weal, S. M. McIntyre, A. L. Garden, “Development of a structural comparison method to promote exploration of the potential energy surface in the global optimization of nanoclusters”, J. Chem. Inf. Model., 61, 1732-1744 (2021).

33. C. Ruffman C. K. Gordon, J. T. A. Gilmour, F. D. Mackenzie, A. L. Garden, “Enhancing the hydrogen evolution activity of MoS2 basal planes and edges using tunable carbon-based supports”, Nanoscale, 13, 3106-3118 (2021).


32. J. R. Chan, S. G. Lambie, H. J. Trodahl, D. Lefebvre, M. Le Ster, A. Shaib, F. Ullstad, S. A. Brown B. J. Ruck, A. L. Garden, F. Natali, “Facile dissociation of molecular nitrogen using lanthanide surfaces: towards ambient temperature ammonia synthesis.”, Phys. Rev. Mater., 4, 115003 (2020).

31. L. Bondì, A. L. Garden, P. Jerabek, F. Totti, S. Brooker, “Quantitative and Chemically Intuitive Evaluation of the Nature of M−L Bonds in Paramagnetic Compounds: Application of EDA‐NOCV Theory to Spin Crossover Complexes”, Chem. Eur. J. 26, 13677-13685 (2020). DOI: 10.1002/chem.202002146

30. C. Ruffman, C. K. Gordon, E. Skúlason, A. L. Garden, “Mechanisms and Potential-Dependent Energy Barriers for Hydrogen Evolution on Supported MoS2 Catalysts“, J. Phys. Chem. C 124, 17015-17026 (2020). DOI: 10.1021/acs.jpcc.0c04146

29. A. J. Craig, A. P. Cording, A. L. Garden, B. C. Hawkins, “Does the Reaction of Cyclopropyl Acid Chlorides and Imines To Form 1,3-Oxazin-4-enone Heterocycles Proceed via a Ketene or an N-Acyl-iminium Mechanism?”, J. Org. Chem. 85, 5486-5492 (2020). DOI: 10.1021/acs.joc.0c00229


28. C. A. Casey-Stevens, S. G. Lambie, C. Ruffman, E. Skúlason, A. L. Garden, “Geometric and Electronic Effects Contributing to N2 Dissociation Barriers on a Range of Active Sites in Ru Nanoparticles”, J. Phys. Chem. C,123, 30458-30466 (2019). DOI: 10.1021/acs.jpcc.9b09563

27. S. Rodríguez-Jiménez, L. Bondì, M. Yang, A. L. Garden, S. Brooker, “Predictable Electronic Tuning By Choice of Azine Substituent in Five Iron(II) Triazoles: Redox Properties and DFT Calculations”, Chem. Asian. J., 10.1002/asia.201801537 (2018).

26. J. N. McPherson, R. W. Hogue, F. S. Akogun, L. Bondì, E. T. Luis, J. R. Price, A. L. Garden, S. Brooker, S. B. Colbran, “Predictable Substituent Control of CoIII/II Redox Potential and Spin Crossover in Bis(dipyridylpyrrolide)cobalt Complexes”, Inorg. Chem., 58, 2218–2228 (2019)

25. D. Preston, A. R. Inglis, A. L. Garden, P. E. Kruger, “A symmetry interaction approach to [M2L2]4+ metallocycles and their self-catenation”, Chem. Commun.55, 13271-13274 (2019). DOI: 10.1039/C9CC07130J

24. M. J. Kolb, A. L. Garden, C. Badan, J. A. G. Torres, E. Skúlason, L. B. F. Juurlink, H. Jónsson, M. T. M. Koper, “Elucidation of temperature-programmed desorption of hugh-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations”, Phys. Chem. Chem. Phys., 21, 17142 (2019).

23. R. A. S. Vasdev, J. A. Findlay, A. L. Garden, J. D. Crowley, “Redox active [Pd2L4]4+ cages constructed from rotationally flexible 1,1′-disubstituted ferrocene ligands”, Chem. Commun.55, 7506-7509 (2019). DOI: 10.1039/C9CC03321A

22. S. G. Lambie, G. R. Weal, C. E. Blackmore, R. E. Palmer, A. L. Garden, “Contrasting motif preferences of platinum and gold nanoclusters between 55 and 309 atoms”, Nanoscale Adv., 1, 2416-2425 (2019). DOI: 10.1039/C9NA00122K


21. M. Roxburgh, D. A. McMorran, A. L. Garden, L. R. Hanton, “Orientation of AgI Ions in Coordination Architectures through Ligand Conformation and Anion Binding: from Polymeric Chains to Discrete Squares”, Eur. J. Inorg. Chem., 29, 4278-4285 (2018).

20. A.L. Garden, Y. Abghoui, E. Skúlason, ‘Applications of transition metal nitrides as electrocatalysts’ in ‘Novel Catalytic Materials’, p133-166, J. Hargreaves, A. McFarlene, S. Laassiri (Eds.), Royal Society of Chemistry (2018).

19. S. S. Matikonda, J.M. Fairhall, F. Fiedler, S. Sanhajariya, R. A. J. Tucker, S. Hook, A. L. Garden, A. B. Gamble, “Mechanistic Evaluation of Bioorthogonal Decaging with trans-Cyclooctene: The Effect of Fluorine Substituents on Aryl Azide Reactivity and Decaging from the 1,2,3-Triazoline”, Bioconjugate Chem., 29, 324-334 (2018).

18. A. L. Garden, A. Pedersen, H. Jónsson, “Reassignmnt of ‘magic numbers’ of decahdral and FCC structural motifs”, Nanoscale10, 5124-5132 (2018).


17.  S. Rodríguez-Jiménez, M. Yang, I. Stewart, A. L. Garden, S. Brooker, “A simple method of predicting spin state in solution”, J. Am. Chem. Soc., 139, 18392-18396 (2017).

16. R. W. Hogue, S. Dhers, R. M. Hellyer, J. Luo, G. S. Hanan, D. S. Larsen, A. L. Garden, S. Brooker, “Self-Assembly of Cyclohelicate [M3L3] Triangles Over [M4L4] Squares, Despite Near-Linear Bis-terdentate L and Octahedral M”, Chem. Eur. J.23, 14193-14199 (2017).


15.  D. Preston, R. Tucker, A. L. Garden, J. Crowley, “Heterometallic [MnPtn(L)2n]x+ Macrocycles from Dichloromethane-Derived Bis-2-pyridyl-1,2,3-triazole Ligands”, Inorg. Chem.55, 8928-8934 (2016).

14.  Y. Abghoui, A. L. Garden, J. G. Howalt, T. Vegge, E. Skúlason, “Electroreduction of N2 to ammonia at ambient conditions on mononitrides of Zr, Nb, Cr and V: A DFT guide for experiments”, ACS Catal.6, 635-646 (2016).


13.  A. L. Garden, E. Skúlason, “The mechanism of industrial ammonia synthesis revisited: Calculations of the role of the associative mechanism”, J. Phys. Chem. C119, 26554-26559 (2015).

12.  Y. Abghoui, A. L. Garden, V. F. Hlynsson, S. Björgvinsdóttir, H. Ólafsdóttir, E. Skúlason, “Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design”, Phys. Chem. Chem. Phys17, 4909-4918 (2015).


11.  V. F. Hlynsson, E. Skúlason, A. L. Garden, “A systematic, first-principles study of the structural preference and magnetic properties of mononitrides of the d-block metals”, J. Alloy. Compd.603, 172-179 (2014).

10.  E. Skúlason, A. A. Faraj, L. Kristinsdóttir, J. Hussain, A. L. Garden, H. Jónsson, “Catalytic activity of Pt nano-particles for H2 formation”, Top. Catal.57, 273-281 (2014).

9.  A. L. Garden, K. Scholz, D. R. Schwass, C. J. Meledandri, “Optimized colloidal chemistry for micelle-templated synthesis and assembly of silver nanocomposite materials”, Colloids Surf. A441, 367-377 (2014).


8.  A. L. Garden, L. van der Salm, D. R. Schwass, C. J. Meledandri, “Towards a tunable microemulsion method for nanoparticle synthesis”, RSC Adv.3, 2192-2196 (2013).


7.  A. L. Garden, L. Halonen, H. G. Kjaergaard, “Widening of the hydrogen bonded OH-stretching bands due to the wagging and OO-stretching modes in H2O.H2O”, Chem. Phys. Lett.513, 167-172 (2011).


6.  A. L. Garden, F. Paulot, J. D. Crounse, I. J. Maxwell-Cameron, P. O. Wennberg, H. G. Kjaergaard, “Calculation of conformationally weighted dipole moments useful in ion-molecule collision rate estimates”, Chem. Phys. Lett.474, 45-50 (2009).


5.  H. G. Kjaergaard, J. R. Lane, A. L. Garden, D. P. Schofield, T. W. Robinson, M. J. Mills, “Atmospheric photolysis of sulfuric acid”, Adv. Quant. Chem.55, 137-158 (2008).

4.  A. L. Garden, L. Halonen, H. G. Kjaergaard, “Calculated band profiles of the OH-stretching transitions in water dimer”, J. Phys. Chem. A112, 7439-7447 (2008).

3.  T. Salmi, V. Hänninen, A. L. Garden, H. G. Kjaergaard, J. Tennyson, L. Halonen, “Calculation of the O-H stretching vibrational overtone spectrum of the water dimer”, J. Phys. Chem. A112, 6305-6312 (2008).

2.  H. G. Kjaergaard, A. L. Garden, G. M. Chaban, R. B. Gerber, D. A. Matthews, J. F. Stanton, “Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches”, J. Phys. Chem. A112, 4324-4335 (2008).


1.  A. L. Garden, J. R. Lane, H. G. Kjaergaard,”Counterpoise corrected geometries of hydrated complexes”, J. Chem Phys.125, 144317 (2006).