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.
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
Garden, A. (2023, February). Computational modelling of hydrogen evolution catalysts. Verbal presentation at the Inaugural New Zealand Hydrogen Symposium, Dunedin, New Zealand.
Conference Contribution - Verbal presentation and other Conference outputs
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
Journal - Research Article
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 FeII complexes. Chemistry: A European Journal, 28, e202104314. doi: 10.1002/chem.202104314
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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. Advance online publication. doi: 10.1021/acs.jnatprod.2c00206
Journal - Research Article
Bondì, L., Rodríguez-Jiménez, S., Feltham, H. L. C., Garden, A. L., & Brooker, S. (2021). Probing the generality of spin crossover complex T½vs. ligand 15N NMR chemical shift correlations: Towards predictable tuning. Inorganic Chemistry Frontiers, 8(22), 4846-4857. doi: 10.1039/d1qi00919b
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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 CoIII/II redox potential and spin crossover in Bis(dipyridylpyrrolide)cobalt complexes. Inorganic Chemistry, 58(3), 2218-2228. doi: 10.1021/acs.inorgchem.8b03457
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Chapter in Book - Research
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
Journal - Research Article
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
Journal - Research Article
Roxburgh, M., McMorran, D. A., Garden, A. L., & Hanton, L. R. (2018). Orientation of Agl 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
Journal - Research Article
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
Conference Contribution - Published proceedings: Abstract
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.
Conference Contribution - Verbal presentation and other Conference outputs
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
Journal - Research Article
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
Journal - Research Article
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/
Conference Contribution - Published proceedings: Abstract
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
Conference Contribution - Published proceedings: Abstract
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
Conference Contribution - Published proceedings: Abstract
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
Conference Contribution - Published proceedings: Abstract
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
Conference Contribution - Published proceedings: Abstract
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
Conference Contribution - Published proceedings: Abstract
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.
Conference Contribution - Verbal presentation and other Conference outputs
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
Journal - Research Article
Preston, D., Tucker, R. A. J., Garden, A. L., & Crowley, J. D. (2016). Heterometallic [MnPtn(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
Journal - Research Article
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/
Conference Contribution - Published proceedings: Abstract
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]
Conference Contribution - Published proceedings: Abstract
Garden, A. (2016, May). Computational heterogeneous catalysis [Invited]. Workshop presentation at the Nanocluster Synthesis, Characterization and Applications Workshop, Okinawa, Japan.
Conference Contribution - Verbal presentation and other Conference outputs
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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
Journal - Research Article
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]
Conference Contribution - Published proceedings: Abstract
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
Journal - Research Article
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
Journal - Research Article
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.
Chapter in Book - Research
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.
Journal - Research Article
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.
Journal - Research Article
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.
Journal - Research Article
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.
Conference Contribution - Verbal presentation and other Conference outputs
Garden, A. L., Lane, J. R., & Kjaergaard, H. G. (2006). Counterpoise corrected geometries of hydrated complexes. Journal of Chemical Physics, 125, 144317.
Journal - Research Article