Anna Garden, Our people, Department of Chemistry

PhD, BSc(Hons) (Otago)

Tel: 03 479 7928
Location: Science II, 5c3
Email: anna.garden@otago.ac.nz

The Garden research group is led by Associate Professor Anna Garden of the Department of Chemistry at the University of Otago, which is situated in Dunedin, New Zealand. Our research interests are focused on using a computational approach to investigate catalysis of small molecule reactions on both extended and nanoparticle catalysts.

For more information about the Garden Research Group: http://www.otago.ac.nz/annagarden

Publications

Weal, G. R., Guðmundsson, K. I., Mackenzie, F. D., Whiting, J. R., Smith, N. B., Skúlason, E., & Garden, A. L. (2024). Calculations of the effect of catalyst size and structure on the electrocatalytic reduction of CO₂ on Cu nanoclusters. Nanoscale. Advance online publication. doi: 10.1039/d3nr04956f

Ruffman, C., Steenbergen, K. G., Garden, A. L., & Gaston, N. (2024). Dynamic sampling of liquid metal structures for theoretical studies on catalysis. Chemical Science, 15(1), 185. doi: 10.1039/d3sc04416e

Robb, M. G., Bondì, L., Rodríguez-Jiménez, S., Garden, A. L., Jerabeck, P., & Brooker, S. (2024). Predictable electronic tuning of Fe^II and Ru^II complexes via choice of azine: Correlation of ligand pK_a with E_pa(M^III/II) of complex. Dalton Transactions. Advance online publication. doi: 10.1039/d3dt03484d

Smith, N. B., Jowett, T., Yu, D., Pahl, E., & Garden, A. L. (2023). Comparison of taboo search methods for atomic cluster global optimization with a basin-hopping algorithm. Journal of Chemical Information & Modeling. Advance online publication. doi: 10.1021/acs.jcim.3c00526

Chan, J. R., Casey-Stevens, C. A., Le Ster, M., Shaib, A., Tadich, A., Cowie, B. C. C., … Garden, A. L., & Natali, F. (2023). Epitaxial growth of gadolinium and samarium thin films and their subsequent facile nitridation at ambient temperatures. Applied Surface Science, 632, 157550. doi: 10.1016/j.apsusc.2023.157550

McIntyre, S. M., Ennis, C., & Garden, A. L. (2023). A computational investigation into the hydrogenation of NO on water ice surfaces to rationalize the NO:HNO:NOH disparity in space. ACS Earth & Space Chemistry. Advance online publication. doi: 10.1021/acsearthspacechem.2c00391

Garden, A. (2023, February). Computational modelling of hydrogen evolution catalysts. Verbal presentation at the Inaugural New Zealand Hydrogen Symposium (NZHS), Dunedin, New Zealand.

Vasdev, R. A. S., Preston, D., Casey-Stevens, C. A., Martí-Centelles, V., Lusby, P. J., Garden, A. L., & Crowley, J. D. (2023). Exploiting supramolecular interactions to control isomer distributions in reduced-symmetry [Pd₂L₄]⁴⁺ cages. Inorganic Chemistry, 62, 1833-1844. doi: 10.1021/acs.inorgchem.2c00937

Hanifpour, F., Canales, C. P., Fridriksson, E. G., Sveinbjörnsson, A., Tryggvason, T. K., Yang, J., … Garden, A. L., … Skúlason, E. (2022). Operando quantification of ammonia produced from computationally-derived transition metal nitride electro-catalysts. Journal of Catalysis, 413, 956-967. doi: 10.1016/j.jcat.2022.07.030

Rubin, D., Sansom, C. E., Richards, D. J., Lucas, N. T., Garden, A. L., Saldivia Pérez, P. R., Lord, J. M., & Perry, N. B. (2022). Halimane diterpenes in the alpine daisy Celmisia viscosa: Absolute configuration, 2,6-dideoxyhexopyran-3-ulosides, conformational flexibility, and intraspecific variation. Journal of Natural Products, 85, 1893-1903. doi: 10.1021/acs.jnatprod.2c00206

Qiu, X., Garden, A. L., & Fairbanks, A. J. (2022). Protecting group free glycosylation: one-pot stereocontrolled access to 1,2-trans glycosides and (1→6)-linked disaccharides of 2-acetamido sugars. Chemical Science, 13, 4122. doi: 10.1039/d2sc00222a

Bondì, L., Garden, A. L., Totti, F., Jerabek, P., & Brooker, S. (2022). Quantitative assessment of ligand substituent effects on σ- and π-contributions to Fe-N bonds in spin crossover Fe^II complexes. Chemistry: A European Journal, 28, e202104314. doi: 10.1002/chem.202104314

Bondì, L., Rodríguez-Jiménez, S., Feltham, H. L. C., Garden, A. L., & Brooker, S. (2021). Probing the generality of spin crossover complex T_½ vs. ligand ¹⁵N NMR chemical shift correlations: Towards predictable tuning. Inorganic Chemistry Frontiers, 8(22), 4846-4857. doi: 10.1039/d1qi00919b

Ruffman, C., Gilmour, J. T. A., & Garden, A. L. (2021). Size-dependent trends in the hydrogen evolution activity and electronic structure of MoS₂ nanotubes. Nanoscale Advances, 3, 5860-5871. doi: 10.1039/d1na00441g

Weal, G. R., McIntyre, S. M., & Garden, A. L. (2021). Development of a structural comparison method to promote exploration of the potential energy surface in the global optimization of nanoclusters. Journal of Chemical Information & Modeling, 61, 1732-1744. doi: 10.1021/acs.jcim.0c01128

Casey-Stevens, C. A., Ásmundsson, H., Skúlason, E., & Garden, A. L. (2021). A density functional theory study of the mechanism and onset potentials for the major products of NO electroreduction on transition metal catalysts. Applied Surface Science, 552, 149063. doi: 10.1016/j.apsusc.2021.149063

Ruffman, C., Gordon, C. K., Gilmour, J. T. A., Mackenzie, F. D., & Garden, A. L. (2021). Enhancing the hydrogen evolution activity of MoS₂ basal planes and edges using tunable carbon-based supports. Nanoscale, 13, 3106. doi: 10.1039/d0nr07100e

Ruffman, C., Gordon, C. K., Skúlason, E., & Garden, A. L. (2020). Mechanisms and potential-dependent energy barriers for hydrogen evolution on supported MoS₂ catalysts. Journal of Physical Chemistry C, 124(31), 17015-17026. doi: 10.1021/acs.jpcc.0c04146

Bondì, L., Garden, A. L., Jerabek, P., Totti, F., & Brooker, S. (2020). Quantitative and chemically intuitive evaluation of the nature of M-L bonds in paramagnetic compounds: Application of EDA-NOCV theory to spin crossover complexes. Chemistry: A European Journal, 26, 13677-13685. doi: 10.1002/chem.202002146

Craig, A. J., Cording, A. P., Garden, A. L., & Hawkins, B. C. (2020). 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? Journal of Organic Chemistry, 85, 5486-5492. doi: 10.1021/acs.joc.0c00229

Casey-Stevens, C. A., Lambie, S. G., Ruffman, C., Skúlason, E., & Garden, A. L. (2019). Geometric and electronic effects contributing to N₂ dissociation barriers on a range of active sites on Ru nanoparticles. Journal of Physical Chemistry C, 123(50), 30458-30466. doi: 10.1021/acs.jpcc.9b09563

Preston, D., Inglis, A. R., Garden, A. L., & Kruger, P. E. (2019). A symmetry interaction approach to [M₂L₂]⁴⁺ metallocycles and their self-catenation. Chemical Communications, 55, 13271-13274. doi: 10.1039/C9CC07130J

Kolb, M. J., Garden, A. L., Badan, C., Garrido Torres, J. A., Skúlason, E., Juurlink, L. B. F., … Koper, M. T. M. (2019). Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations. Physical Chemistry Chemical Physics, 21, 17142-17151. doi: 10.1039/c9cp02330e

Lambie, S. G., Weal, G. R., Blackmore, C. E., Palmer, R. E., & Garden, A. L. (2019). Contrasting motif preferences of platinum and gold nanoclusters between 55 and 309 atoms. Nanoscale Advances, 1(6), 2416-2425. doi: 10.1039/c9na00122k

Vasdev, R. A. S., Findlay, J. A., Garden, A. L., & Crowley, J. D. (2019). Redox active [Pd₂L₄]⁴⁺ cages constructed from rotationally flexible 1,1'-disubstituted ferrocene ligands. Chemical Communications, 55, 7506-7509. doi: 10.1039/c9cc03321a

McPherson, J. N., Hogue, R. W., Akogun, F. S., Bondì, L., Luis, E. T., Price, J. R., Garden, A. L., Brooker, S., & Colbran, S. B. (2019). Predictable substituent control of Co^III/II redox potential and spin crossover in Bis(dipyridylpyrrolide)cobalt complexes. Inorganic Chemistry, 58(3), 2218-2228. doi: 10.1021/acs.inorgchem.8b03457

Rodríguez-Jiménez, S., Bondì, L., Yang, M., Garden, A. L., & Brooker, S. (2019). Predictable electronic tuning by choice of azine substituent in five iron(II) triazoles: Redox properties and DFT calculations. Chemistry: An Asian Journal, 14, 1158-1166. doi: 10.1002/asia.201801537

Ruffman, C., Gordon, C., Skúlason, E., & Garden, A. (2018). Hydrogen production on MoS₂ electrocatalysts: The effect of applied potential and catalyst support. Proceedings of the 12th Otago Energy Research Centre (OERC) Energy & Climate Change Symposium. (pp. 13). Retrieved from https://www.otago.ac.nz/oerc

Matikonda, S. S., Fairhall, J. M., Dadhwal, S., Gibson, B., Garden, A., Hook, S., & Gamble, A. B. (2018, August). Bioorthogonal prodrug activation. Verbal presentation at the Queenstown Molecular Biology (QMB) Meetings, Queenstown, New Zealand.

Roxburgh, M., McMorran, D. A., Garden, A. L., & Hanton, L. R. (2018). Orientation of Ag^l ions in coordination architectures through ligand conformation and anion binding: From polymeric chains to discrete squares. European Journal of Inorganic Chemistry, 2018(38), 4278-4285. doi: 10.1002/ejic.201800746

Garden, A. L., Abghoui, Y., & Skúlason, E. (2018). Applications of transition metal nitrides as electrocatalysts. In J. S. J. Hargreaves, A. R. McFarlane & S. Laassiri (Eds.), Alternative catalytic materials: Carbides, nitrides, phosphides and amorphous boron alloys. (pp. 133-163). Royal Society of Chemistry. doi: 10.1039/9781788013222-00133

Garden, A. L., Pedersen, A., & Jónsson, H. (2018). Reassignment of 'magic numbers' for Au clusters of decahedral and FCC structural motifs. Nanoscale, 10(11), 5124-5132. doi: 10.1039/c7nr09440j

Matikonda, S. S., Fairhall, J. M., Fiedler, F., Sanhajariya, S., Tucker, R. A. J., Hook, S., Garden, A. L., & Gamble, A. B. (2018). 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 Chemistry, 29(2), 324-334. doi: 10.1021/acs.bioconjchem.7b00665

Rodríguez-Jiménez, S., Hogue, R. W., Feltham, H. L. C., Yang, R., Garden, A. L., & Brooker, S. (2017, July). Towards ligand field predictability and spin crossover-based sensors. Verbal presentation at the International Symposium on Macrocyclic and Supramolecular Chemistry (ISMSC) in conjunction with ISACS: Challenges in organic Materials & Supramolecular Chemistry, Cambridge, UK.

Preston, D., Tucker, R. A. J., Garden, A. L., & Crowley, J. D. (2017). CuAAC "click" ligands in heterometallic supramolecular architectures. Proceedings of the 10th Australasian Organometallics Meeting. (pp. 38). Retrieved from https://www.raci.org.au/divisions/australian-symposium-on-organometallic-chemistry-ozom

Vasdev, R. A. S., Casey-Stevens, C. A., Garden, A. L., & Crowley, J. D. (2017). Low symmetry [Pd₂L₄]⁴⁺ cages: Towards micellar drug delivery vectors. Proceedings of the 10th Australasian Organometallics Meeting. (pp. 36). Retrieved from https://www.raci.org.au/divisions/australian-symposium-on-organometallic-chemistry-ozom

Hogue, R. W., Dhers, S., Hellyer, R. M., Garden, A. L., & Brooker, S. (2017). Self-assembly of [M₃L₃] triangles over [M₄L₄] [2x2] grids. Proceedings of the 10th Australasian Organometallics Meeting. (pp. 33). Retrieved from https://www.raci.org.au/divisions/australian-symposium-on-organometallic-chemistry-ozom

Rodríguez-Jiménez, S., Yang, M., Stewart, I., Garden, A. L., & Brooker, S. (2017). A simple method of predicting spin state in solution. Journal of the American Chemical Society, 139(50), 18392-18396. doi: 10.1021/jacs.7b11069

Ruffman, C., & Garden, A. (2017). Renewable hydrogen fuel production using earthabundant molybdenum disulfide catalysts. Proceedings of the 11th Otago Energy Research Centre (OERC) Symposium and Ag@Otago Colloquium. (pp. 23). Retrieved from http://www.otago.ac.nz/oerc/index.html

Yang, M., Hussain, J., Skúlason, E., & Garden, A. L. (2017). Predicting the rates and products of the electrochemical reduction of CO2 to hydrocarbons and alcohols using computational methods. Proceedings of the 11th Otago Energy Research Centre (OERC) Symposium and Ag@Otago Colloquium. (pp. 10-11). Retrieved from http://www.otago.ac.nz/oerc/index.html

Hogue, R. W., Dhers, S., Hellyer, R. M., Luo, J., Hanan, G. S., Larsen, D. S., Garden, A. L., & Brooker, S. (2017). Self-assembly of cyclohelicate [M₃L₃] triangles over [M₄L₄] squares, despite near-linear bis-terdentate L and octahedral M. Chemistry: A European Journal, 23(57), 14193-14199. doi: 10.1002/chem.201702153

Garden, A. L., Pedersen, A., & Jónsson, H. (2017). Motif dominance of Au and Pt nanoclusters and the implications for catalysis. Proceedings of the 8th International Conference on Advanced Materials and Nanotechnology (AMN8). (pp. 266). Retrieved from http://confer.co.nz/amn8/

Garden, A. (2016, May). Computational heterogeneous catalysis [Invited]. Workshop presentation at the Nanocluster Synthesis, Characterization and Applications Workshop, Okinawa, Japan.

Garden, A. L., Pedersen, A., & Jónsson, H. (2016). The influence of size and temperature on the shape preference of nanoclusters and the implications for heterogeneous catalysis. In J. Vigo-Aguiar, P. Schwerdtfeger, W. Spröβig, N. Stollenwerk, P. Caballero, J. Cioslowski, … J. A. Alvarez-Bermejo (Eds.), Proceedings of the 16th International Conference on Computational and Mathematical Methods in Science and Engineering. 2, (pp. 537-538). [Abstract]

Garden, A. L., Pedersen, A., & Jónsson, H. (2016). The influence of size and temperature on the shape preference of Au nanoclusters. Proceedings of the New Zealand Institute of Chemistry (NZIC) Conference. Retrieved from http://www.nzic16.org/

Preston, D., Tucker, R. A. J., Garden, A. L., & Crowley, J. D. (2016). Heterometallic [M_nPt_n(L)_2n]^x+ macrocycles from dichloromethane-derived bis-2-pyridyl-1,2,3-triazole ligands. Inorganic Chemistry, 55(17), 8928-8934. doi: 10.1021/acs.inorgchem.6b01435

Abghoui, Y., Garden, A. L., Howalt, J. G., Vegge, T., & Skúlason, E. (2016). Electroreduction of N₂ to ammonia at ambient conditions on mononitrides of Zr, Nb, Cr, and V: A DFT guide for experiments. ACS Catalysis, 6(2), 635-646. doi: 10.1021/acscatal.5b01918

Garden, A. L., & Skúlason, E. (2015). The mechanism of industrial ammonia synthesis revisited: Calculations of the role of the associative mechanism. Journal of Physical Chemistry C, 119(47), 26554-26559. doi: 10.1021/acs.jpcc.5b08508

Abghoui, Y., Garden, A. L., Hlynsson, V. F., Björgvinsdóttir, S., Ólafsdóttir, H., & Skúlason, E. (2015). Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design. Physical Chemistry Chemical Physics, 17, 4909-4918. doi: 10.1039/c4cp04838e

Skúlason, E., Faraj, A. A., Kristinsdóttir, L., Hussain, J., Garden, A. L., & Jónsson, H. (2014). Catalytic activity of Pt nano-particles for H₂ formation. Topics in Catalysis, 57, 273-281. doi: 10.1007/s11244-013-0182-3

Hlynsson, V. F., Skúlason, E., & Garden, A. L. (2014). A systematic, first-principles study of the structural preference and magnetic properties of mononitrides of the d-block metals. Journal of Alloys & Compounds, 603, 172-179. doi: 10.1016/j.jallcom.2014.02.153

Garden, A. L., Scholz, K., Schwass, D. R., & Meledandri, C. J. (2014). Optimized colloidal chemistry for micelle-templated synthesis and assembly of silver nanocomposite materials. Colloids & Surfaces A, 441, 367-377. doi: 10.1016/j.colsurfa.2013.09.012

Meledandri, C. J., Garden, A. L., & Schwass, D. R. (2013). Micelle-directed synthesis and assembly of silver nanocomposite materials: Toward new antimicrobial agents [Invited]. Proceedings of the Sixth International Conference on Advanced Materials and Nanotechnology (AMN6). [USB Memory Stick] [Abstract]

Garden, A. L., van der Salm, L., Schwass, D. R., & Meledandri, C. J. (2013). Towards a tunable microemulsion method for nanoparticle synthesis. RSC Advances, 3(7), 2192-2196. doi: 10.1039/C2RA21491A

Garden, A. L., Halonen, L., & Kjaergaard, H. G. (2011). Widening of the hydrogen bonded OH-streching bands due to the wagging and OO-stretching modes in H₂O·H₂O. Chemical Physics Letters, 513(4-6), 167-172. doi: 10.1016/j.cplett.2011.07.051

Garden, A. L., Paulot, F., Crounse, J. D., Maxwell-Cameron, I. J., Wennberg, P. O., & Kjaergaard, H. G. (2009). Calculation of conformationally weighted dipole moments useful in ion-molecule collision rate estimates. Chemical Physics Letters, 474(1-3), 45-50. doi: 10.1016/j.cplett.2009.04.038

Kjaergaard, H. G., Lane, J. R., Garden, A. L., Schofield, D. P., Robinson, T. W., & Mills, M. J. (2008). Atmospheric photolysis of sulfuric acid. In Advances in quantum chemistry (Vol. 55). (pp. 137-158). Elsevier.

Garden, A. L., Kjaergaard, H. G., & Halonen, L. (2008, November-December). Calculated band profiles of the OH-stretching transitions in water dimer. Verbal presentation at the New Zealand Institute of Chemistry, New Zealand Society for Biochemistry and Molecular Biology and the New Zealand Society of Plant Biologists Combined Conference, Dunedin, New Zealand.

Kjaergaard, H. G., Garden, A. L., Chaban, G. M., Gerber, R. B., Matthews, D. A., & Stanton, J. F. (2008). Calculation of vibrational transition frequencies and intensities in water dimer: Comparison of different vibrational approaches. Journal of Physical Chemistry A, 112(18), 4324-4335.

Garden, A. L., Halonen, L., & Kjaergaard, H. G. (2008). Calculated band profiles of the OH-stretching transitions in water dimer. Journal of Physical Chemistry A, 112(32), 7439-7447.

Salmi, T., Hänninen, V., Garden, A. L., Kjaergaard, H. G., Tennyson, J., & Halonen, L. (2008). Calculation of the O-H stretching vibrational overtone spectrum of the water dimer. Journal of Physical Chemistry A, 112(28), 6305-6312.

Garden, A. L., Lane, J. R., & Kjaergaard, H. G. (2006). Counterpoise corrected geometries of hydrated complexes. Journal of Chemical Physics, 125, 144317.

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