• 01.96. – 03.00. PhD at the Research School of Chemistry, Australian National University, Canberra, ACT, Australia. Supervisor: Professor Leo Radom  Thesis : Theoretical Studies of Coenzyme-B12-Dependent Reactions. Deans Prize for the best thesis in Chemistry at the Australian National University in 2000.
• 03.95. – 11.95. Awarded first class honours in chemistry from the Department of Chemistry, Australian National University. Supervisor: Dr. Gad Fischer Thesis: An Ab Initio Study of the Electronic Spectrum of the Triazine Molecules
• 03.91. – 11.94. BSc (Bachelor of Science), Australian National University, Canberra, Australia.
• 03.91. – 11.94. BEc (Bachelor of Economics), Australian National University, AU.

• 06.15 – 09.16. Principal investigator of the project entitled "Network for professional training of young scientists in interdisciplinary research of innovative surfaces and materials", funded by the European Social Fund (ESF) and valued at 2 000 000 HRK.
• 07.14 – 07.18. Principal investigator of the scientific research project entitled "Computational Solutions in the Life Sciences: The Importance of Molecular Flexibility", funded by the Croatian Science Foundation (CSF) and valued at 900 000 HRK.
• 12.14 – 12.18. Mentor in a Career Development Project for Young Researchers - The Training of New Doctors of Science, financed by the Croatian Science Foundation (CSF) to cover the salary of a PhD student.
• 10.13 – 10.15. Co-worker for a project within the Research Cooperability, Crossing Borders Programme, entitled "Time resolved photoelectron spectroscopy as a probe for ultrafast excited state dynamics", funded by the Unity through Knowledge Fund (UKF) and valued at 185 000 EUR.
• 09.13 – 09.16 Project Manager and Work Package leader of a project within the Seventh Framework Programme, entitled "InnoMol" (FP7- REGPOT-2012-2013-1) valued at 4.7 million EUR.
• 10.10. – 10.13. Co-investigator of a project within the Research Group Linkage Programme, entitled "Computational Life Sciences on Open Shell Intermediates", funded by the Alexander von Humboldt Foundation (AvH) and valued at 50 000 EUR for a period of three years.
• 04.07 – 04.10. Coordinator of a project within the Sixth Framework Programme, entitled "Reinforcement of the Centre for Computational Solutions in the Life Sciences" (EU-FP6-043749-ReCompSoLS), funded by the European Commission and valued at 380 000 EUR for a period of three years.
• 01.07 –. Principle investigator of the scientific research project entitled "Computational Studies of Protein Structure and Function" (098-0982933-2937), funded by the Ministry of Science, Education and Sport of the Republic of Croatia and valued at 90 000 HRK per year.
• 04.05 –.12.06. Principle investigator of the scientific research project entitled "Computational Studies of Protein Structure and Function" (0098151), funded by the Ministry of Science, Education and Sport of the Republic of Croatia and valued at 30 000 HRK per year.

• 11.08. Recipient of the 2008 Lavoslav (Leopold) Ruzicka Award of the Croatian Chemical Society for Young Scientists
• 04.04. – 04.05. Return Fellowship for Research Fellows of the Alexander von Humboldt Foundation in Central and Eastern Europe to be carried out at the Ruđer Bošković Institute, Zagreb, Croatia
• 01.05. Recipient of an equipment donation from the Alexander von Humboldt Foundation in the form of a computer cluster valued at 20 000 EUR.
• 11.03. – 02.04. Postdoctoral Fellowship from the DFG (German Research Organization) to work at the Department of Chemistry, Ludwig-Maximilians-University, Munich, Germany
• 03.02. – 10.03., Research Fellowship from the Alexander von Humboldt Foundation (AvH) carried out at the Department of Chemistry, Ludwig-Maximilians-University, Munich, Germany
• 04.01. Winner of the Dean’s Prize in Chemistry for the best PhD thesis in 2000 at the Research School of Chemistry, Australian National University, Canberra, Australia.
• 01.96. – 09.99. Australian Postgraduate Award for PhD students
• 05.97. – 07.97.Partnerships for Excellence: British Council Postgraduate Bursary to collaborate with Professor Bernard Golding at the Department of Chemistry, University of Newcastle upon Tyne, England
• 03.95. – 11.95. Research School of Chemistry Honours Year Scholarship for talented students
• 12.94. – 03.95. Research School of Chemistry Summer Research Scholarship

• 11.11. – Lecturer for the Masters level course: Computational Chemistry as part of the curriculum of Medicinal Chemistry at the University of Rijeka, Croatia.
• 09.07. and 09.09 Presenter of “hands-on” practical computational sessions in Molecular Dynamics and QM/MM Calculations at conferences in Opatija and Primošten (see organized conferences below)
• 03.95. – 10.98. Teaching assistant, Course: Chemistry A11 (introductory course for first-year students), Department of Chemistry, Australian National University.
• 03.95 – 10.97. Personal tutor for numerous high school students in the areas of Chemistry, Mathematics, Physics, and Economics.

Smith, D. M.; Golding, B. T.; Radom*, L. J. Am. Chem. Soc. 121 (1999), 9388-9399. Understanding the Mechanism of B12-Dependent Methlymalonyl-CoA Mutase: Partial-Proton-Transfer in Action.

Smith, D. M.; Golding, B. T.; Radom*, L. J. Am. Chem. Soc. 123 (2001), 1664-1675. Understanding the Mechanism of B12-Dependent Diol Dehydratase: A Synergistic Retro-Push-Pull Proposal.

Smith, D. M.; Buckel, W.; Zipse*, H. Angew. Chem. Int. Ed. 42 (2003), 1867-1870. Enhanced Acidity of Enoxy Radicals: Theoretical Validation of a 50 Year Old Mechanistic Proposal.

Čondić-Jurkić, K.; Perchyonok, V. T.; Zipse, H.; Smith*, D. M. J. Comput. Chem. 29 (2008), 2425–2433. On the Modeling of Arginine-Bound Carboxylates: A Case Study with Pyruvate Formate-Lyase.

Sandala*, G. M.; Smith*, D. M.; Radom*, L. Acc. Chem. Res. 43 (2010), 642-651. Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes.

Bucher*, D.; Sandala*, G. M.; Durbeej, B.; Radom*, L.; Smith*, D. M. J. Am. Chem. Soc. 134 (2012), 1591-1599.  The Elusive 5'-Deoxyadenosyl Radical in Coenzyme-B12-Mediated Reactions.

Dragičević, I.; Barić*, D.; Kovačević, B.; Golding, B. T.; Smith*, D. M. Chem. Eur. J. 21 (2015), 6132-6143. Non-enzymatic Ribonucleotide Reduction in the Prebiotic Context.

Kovačević, B.; Barić, D.; Babić, D.; Bilić, L.; Hanževački, M.; Sandala, G. M.; Radom, L.; Smith,* D. M. J. Am. Chem. Soc. 140 (2018), 8487-8496. Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B₁₂

Stepić, R.; Wick, C. R.; Strobel, V.; Berger, D.; Vučemilović-Alagić, N.; Haumann, M.; Wasserscheid, P.; Smith, A.-S.; Smith,* D. M. Angew. Chem. Int. Ed. Eng. 58, (2019), 741-745. Mechanism of the Water–Gas Shift Reaction Catalyzed by Efficient Ruthenium Based Catalysts: A Computational and Experimental Study.

Journal articles

Scientific and review papers

• Wolf, P., Wick, C., Mehler, J., Blaumeiser, D., Schötz, S., Bauer, T., Libuda, J., Smith, D., Smith, A. & Haumann, M. (2022) Improving the Performance of Supported Ionic Liquid Phase Catalysts for the Ultra-Low-Temperature Water Gas Shift Reaction Using Organic Salt Additives. ACS Catalysis, 12 (9), 5661-5672 doi:10.1021/acscatal.1c05979.

  doi

• Dalsvåg, H., Cropotova, J., Režek Jambrak, A., Janči, T., Španěl, P., Dryahina, K., Smith, D. & Rustad, T. (2021) Mass Spectrometric Quantification of Volatile Compounds Released by Fresh Atlantic Salmon Stored at 4 °C under Modified Atmosphere Packaging and Vacuum Packaging for up to 16 Days. ACS Food Science and Technology, 2 (3), 400-414 doi:10.1021/acsfoodscitech.1c00259.

  doi

• Livraghi, M., Höllring, K., Wick, C., Smith, D. & Smith, A. (2021) An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks. Journal of chemical theory and computation, 17 (10), 6449-6457 doi:10.1021/acs.jctc.1c00423.

  doipubs.acs.orgpubs.acs.orgdoi.org

• Bilić, L., Barić, D., Sandala, G., Smith, D. & Kovačević, B. (2021) Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase. Chemistry : a European journal, 27 (29), 7930-7941 doi:10.1002/chem.202100416.

  doi

• Stepić, R., Jurković, L., Klementyeva, K., Ukrainczyk, M., Gredičak, M., Smith, D., Kralj, D. & Smith, A. (2020) Adsorption of Aspartate Derivatives to Calcite Surfaces in Aqueous Environment. Crystal growth & design, 20 (5), 2853-2859 doi:10.1021/acs.cgd.0c00061.

  doi

• Blaumeiser, D., Stepić, R., Wolf, P., Wick, C., Haumann, M., Wasserscheid, P., Smith, D., Smith, A., Bauer, T. & Libuda, J. (2020) Cu carbonyls enhance the performance of Ru-based SILP water–gas shift catalysts: a combined in situ DRIFTS and DFT study. Catalysis Science & Technology, 10 (1), 252-262 doi:10.1039/c9cy01852b.

  doi

• Vučemilović-Alagić, N., Banhatti, R., Stepić, R., Wick, C., Berger, Mario Gaimann, Daniel, Bear, A., Harting, J., Smith, D. & Smith, A. (2020) Structural Characterization of an Ionic Liquid in bulk and in nano-confined environment using data from MD simulations. Data in brief, 28, 104794, 11 doi:10.1016/j.dib.2019.104794.

  doiwww.sciencedirect.comdoi.orgfulir.irb.hr

• Wolf, P., Aubermann, M., Wolf, M., Bauer, T., Blaumeiser, D., Stepic, R., Wick, C., Smith, D., Smith, A., Wasserscheid, P., Libuda, J. & Haumann, M. (2019) Improving the performance of supported ionic liquid phase (SILP) catalysts for the ultra-low-temperature water-gas shift reaction using metal salt additives. Green chemistry, 21 (18), 5008-5018 doi:10.1039/c9gc02153a.

  doi

• Hanževački, M., Čondić‐Jurkić, K., Banhatti, R., Smith, A. & Smith, D. (2019) The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate‐Lyase. Chemistry : a European journal, 25 (37), 8741-8753 doi:10.1002/chem.201900663.

  doi

• Hanževački, M., Banhatti, R., Čondić-Jurkić, K., Smith, A. & Smith, D. (2019) Exploring reactive conformations of coenzyme a during binding and unbinding to pyruvate formate–lyase. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 123 (43), 9345-9356 doi:10.1021/acs.jpca.9b06913.

  doi

• Babić, D., Kazazić, S. & Smith, D. (2019) Resolution of protein hydrogen/deuterium exchange by fitting amide exchange probabilities to the peptide isotopic envelopes. RCM. Rapid communications in mass spectrometry, 33 (15), 1248-1257 doi:10.1002/rcm.8460.

  doi

• Bilić, L., Barić, D., Banhatti, R., Smith, D. & Kovačević, B. (2019) Computational Study of Glycerol Binding within the Active Site of Coenzyme B12-Dependent Diol Dehydratase. The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 123 (29), 6178-6187 doi:10.1021/acs.jpcb.9b04071.

  doi

• Vučemilović-Alagić, N., Banhatti, R., Stepić, R., Wick, C., Berger, D., Gaimann, M., Baer, A., Harting, J., Smith, D. & Smith, A. (2019) Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces. Journal of colloid and interface science, 553, 350-363 doi:10.1016/j.jcis.2019.06.017.

  doi

• Stepić, R., Wick, C., Strobel, V., Berger, D., Vučemilović-Alagić, N., Haumann, M., Wasserscheid, P., Smith, A. & Smith, D. (2019) Mechanism of the Water–Gas Shift Reaction Catalyzed by Efficient Ruthenium-Based Catalysts: A Computational and Experimental Study. Angewandte Chemie. International edition, 58 (3), 741-745 doi:10.1002/anie.201811627.

  doi

• Baer, A., Miličević, Z., Smith, D. & Smith, A. (2019) Water in an electric field does not dance alone: The relation between equilibrium structure, time dependent viscosity and molecular motions. Journal of molecular liquids, 282, 303-315 doi:10.1016/j.molliq.2019.02.055.

  doi

• Wick, C. & Smith, D. (2018) Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes: Accuracy and Cost-Quality Balance. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 122 (6), 1747-1755 doi:10.1021/acs.jpca.7b11798.

  doi

• Kovačević, B., Barić, D., Babić, D., Bilić, L., Hanževački, M., Sandala, G., Radom, L. & Smith, D. (2018) Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12. Journal of the American Chemical Society, 140 (27), 8487-8496 doi:10.1021/jacs.8b03109.

  doi

• Bauer, T., Stepić, R., Wolf, Patrick , Kollhoff, Fabian, Karawacka, W., Wick, C., Haumann, M., Wasserscheid Peter, Smith, D., Smith, A. & Libuda, J. (2018) Dynamic equilibria in supported ionic liquid phase (SILP) catalysis: in situ IR spectroscopy identifies [Ru(CO)xCly]n species in water gas shift catalysis. Catalysis Science & Technology, 8, 344-357 doi:10.1039/C7CY02199B.

  doi

• Babić, D. & Smith, D. (2017) Localization improvement of deuterium uptake in hydrogen/deuterium exchange in proteins. Journal of chemometrics, 31 (3), e2876-1 doi:10.1002/cem.2876.

  doi

• Šakić, D., Hanževački, M., Smith, D. & Vrček, V. (2015) A computational study of the chlorination and hydroxylation of amines by hypochlorous acid. Organic & biomolecular chemistry, 13 (48), 11740-11752 doi:10.1039/C5OB01823D.

  doi

• Dragičević, I., Barić, D., Kovačević, B., Golding, B. & Smith, D. (2015) Non-enzymatic Ribonucleotide Reduction in the Prebiotic Context. Chemistry : a European journal, 21 (16), 6132-6143 doi:10.1002/chem.201405741.

  doi

• Miličević, Z., Marrink, S., Smith, A. & Smith, D. (2014) Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics. Journal of molecular modeling, 20, 2359-1 doi:10.1007/s00894-014-2359-5.

  doi

• Shou, Q., Smith, J., Mon, H., Brkljača, Z., Smith, A., Smith, D., Griesser, H. & Hans, W. (2014) Rhodomyrtals A–D, four unusual phloroglucinolsesquiterpene adducts from Rhodomyrtus psidioides. RSC Advances, 4 (26), 13514-13517 doi:10.1039/c4ra00154k.

  doi

• Brkljača, Z., Mališ, M., Smith, D. & Smith, A. (2014) Calculating CD Spectra of Flexible Peptides : An Assessment of TD-DFT Functionals. Journal of chemical theory and computation, 10 (8), 3270-3279 doi:10.1021/ct500071t.

  doi

• Babić, D., Kazazić, S. & Smith, D. (2013) Kinetics of H/D Exchange by Mass Spectrometry. I. Analysis of a Single Exchange Profile. MATCH : communications in mathematical and in computer chemistry, 70 (3), 801-827. (https://www.bib.irb.hr/654177).

• Babić, D., Klein, D. & Smith, D. (2013) Staggered Benzenoid Pairs as Potential Spin Coupling Systems. MATCH : communications in mathematical and in computer chemistry, 69 (3), 649-676. (https://www.bib.irb.hr/589257).

  match.pmf.kg.ac.rsfulir.irb.hr

• Brkljača, Z., Čondić-Jurkić, K., Smith, A. & Smith, D. (2012) Calculation of the CD spectrum of a peptide from its conformational phase space: The case of Met-enkephalin and its unnatural analogue. Journal of chemical theory and computation, 8 (5), 1694-1705 doi:10.1021/ct200868y.

  doi

• Bucher, D., Sandala, G., Durbeej, B., Radom, L. & Smith, D. (2012) The Elusive 5'-Deoxyadenosyl Radical in Coenzyme-B12-Mediated Reactions. Journal of the American Chemical Society, 134 (3), 1591-1599 doi:10.1021/ja207809b.

  doi

• Čondić-Jurkić, K., Smith, A., Zipse, H. & Smith, D. (2012) The Protonation States of the Active-Site Histidines in (6-4) Photolyase. Journal of Chemical Theory and Computation, 8 (3), 1078-1091 doi:10.1021/ct2005648.

  doi

• Tomić, A., Abramić, M., Špoljarić, J., Agić, D., Smith, D. & Tomić, S. (2011) Human Dipeptidyl Peptidase III: Insights into Ligand Binding from a Combined Experimental and Computational Approach. Journal of molecular recognition, 24 (5), 804-814 doi:10.1002/jmr.1115.

  doi

• Babić, D., Ćurić, M. & Smith, D. (2011) Computational study of the cyclopalladation mechanism of azobenzene with PdCl2 in N, N-dimethylformamide. Journal of organometallic chemistry, 696 (3), 661-669 doi:10.1016/j.jorganchem.2010.09.038.

  doi

• Sandala, G., Smith, D. & Radom, L. (2010) Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes. Accounts of chemical research, 43 (5), 642-651 doi:10.1021/ar900260c.

  doi

• Parthasarathy, A., Buckel, W. & Smith, D. (2010) On the thermodynamic equilibrium between (R)-2-hydroxyacyl-CoA and 2-enoyl-CoA. The FEBS journal, 277 (7), 1738-1746 doi:10.1111/j.1742-4658.2010.07597.x.

  doi

• Čondić-Jurkić, K., Zipse, H. & Smith, D. (2010) A Compound QM/MM Procedure: Comparative Performance on a Pyruvate Formate-Lyase Model System. Journal of computational chemistry, 31 (5), 1024-1035 doi:10.1002/jcc.21389.

  doi

• Durbeej, B., Sandala, G., Bucher, D., Smith, D. & Radom, L. (2009) On the Importance of Ribose Orientation in the Substrate Activation of the Coenzyme B12-Dependent Mutases. Chemistry - A European Journal, 15 (34), 8578-8585 doi:10.1002/chem.200901002.

  doi

• Sandala, G., Kovačević, B., Barić, D., Smith, D. & Radom, L. (2009) On the Reaction of Glycerol Dehydratase with But-3-ene-1, 2-diol. Chemistry : a European journal, 15 (19), 4865-4873 doi:10.1002/chem.200802640.

  doi

• Sandala, G., Smith, D. & Radom, L. (2008) The Carbon-Skeleton Rearrangement in Tropane Alkaloid Biosynthesis. Journal of the American Chemical Society, 130 (32), 10684-10690 doi:10.1021/ja801869a.

  doi

• Wood, G., Gordon, M., Radom, L. & Smith, D. (2008) The Nature of Glycine and its alpha-Carbon Radical in Aqueous Solution: A Theoretical Investigation. Journal of chemical theory and computation, 4 (10), 1788-1794 doi:10.1021/ct8002942.

  doi

• Čondić-Jurkić, K., Perchyonok, V., Zipse, H. & Smith, D. (2008) On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase. Journal of computational chemistry, 29 (14), 2425-2433 doi:10.1002/jcc.20984.

  doi

• Kouskoulli, M., Smith, D. & Nicolaides, A. (2007) Estimating the pi-bond energies and the stabilities of oxy-substituted carbocations. Journal of Molecular Structure - Theochem, 811 (1-3), 355-359.

• Sandala, G., Smith, D., Marsh E. Neil G. & Radom, L. (2007) Toward an Improved Understanding of the Glutamate Mutase System. Journal of the American Chemical Society, 129 (6), 1623-1633.

• Sandala, G., Smith, D. & Radom, L. (2006) In Search of Radical Intermediates in the Reactions Catalyzed by Lysine 2, 3-Aminomutase and Lysine 5, 6-Aminomutase. Journal of the American Chemical Society, 128, 16004-16005.

• Sandala, G., Smith, D., Coote, M. & Golding, Bernard T. Radom, Leo. (2006) Insight into the Hydrogen Abstraction Reactions of Diol Dehydratase: Relevance to the Catalytic Mechanism and Suicide Inactivation.. Journal of the American Chemical Society, 128, 3433-3444.

• Miller, D., Smith, D., Chan, B. & Radom, L. (2006) Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures. Molecular Physics, 104, 777-794.

• Sandala, G., Smith, D. & Radom, L. (2005) Divergent mechanisms of suicide inactivation for ethanolamine ammonia-lyase. Journal of the American Chemical Society, 127, 8856-8864.

• Sandala, G., Smith, D., Coote, M. & Radom, L. (2004) Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism. Journal of the American Chemical Society, 126, 12206-12207.

• Topf, M., Sandala, G., Smith, D., Schofield, C., Easton, C. & Radom, L. (2004) The unusual bifunctional catalysis of epimerization and desaturation by carbapenem synthase. Journal of the American Chemical Society, 126, 9932-9933.

• Smith, D., Buckel, W. & Zipse, H. (2003) Deprotonation of Enoxy Radicals: Theoretical Validation of a 50-Year-Old Mechanistic Proposal. Angewandte Chemie. International edition, 42 (16), 1867-1870 doi:10.1002/anie.200250502.

  doi

• Despotović, I., Eckert-Maksić, M., Maksić, Z. & Smith, D. (2003) In Pursuit of the Elusive Bond-stretch Isomers by Ab Initio Methods - Benzocyclobutadiene, Benzo[1, 2:4, 5]dicyclobutadiene and Some Related Substituted Systems. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 107 (48), 10396-10405.

• Wetmore, S., Smith, D., Bennett, J. & Radom, L. (2002) Understanding the Mechanism of Action of B12-Dependent Ethanolamine Ammonia-Lyase: Synergistic Interactions at Play. Journal of the American Chemical Society, 124 (47), 14054-14065 doi:10.1021/ja027579g.

  doi

• Smith, D., Maksić, Z. & Maskill, H. (2002) Designing Aryl Cations for Direct Observation in Solution : Ab Initio MO Calculations of UV Spectra. Journal of the Chemical Society-Perkin Tansactions 2, 5, 906-913.

• Wetmore, S., Smith, D., Golding, B. & Radom, L. (2001) Interconversion of (S)-glutamate and (2S, 3S)-3-methylaspartate: A distinctive B-12-dependent carbon-skeleton rearrangement. Journal of the American Chemical Society, 123 (33), 7963-7972 doi:10.1021/ja004246f.

  doi

• Wetmore, S., Schofield, R., Smith, D. & Radom, L. (2001) A Theoretical Investigation of the Effects of Electronegative Substitution on the Strength of C−H···N Hydrogen Bonds. The Journal of Physical Chemistry A, 105 (38), 8718-8726 doi:10.1021/jp011087t.

  doi

• Wetmore, S., Smith, D. & Radom, L. (2001) Catalysis by Mutants of Methylmalonyl-CoA Mutase: A Theoretical Rationalization for a Change in the Rate-Determining Step. ChemBioChem, 2 (12), 919-922 doi:10.1002/1439-7633(20011203)2:123.0.co ; 2-6.

  doi

• So/lling, T., Smith, D., Radom, L., Freitag, M. & Gordon, M. (2001) Towards multireference equivalents of the G2 and G3 methods. The Journal of Chemical Physics, 115 (19), 8758-8772 doi:10.1063/1.1411998.

  doi

• Smith, D., Barić, D. & Maksić, Z. (2001) On The Corellation Energy Features in Planar Heteroatomic Molecular Systems. Journal of Chemical Physics, 115 (8), 3474-3483.

• Maksić, Z., Smith, D. & Barić, D. (2001) The Additivity of the pi-Electron Correlation Energy in Planar Heteroatomic Molecules. Chemical physics, 269 (1/3), 11-28 doi:10.1016/S0301-0104(01)00367-6.

  doi

• Wetmore, S., Smith, D. & Radom, L. (2000) How B-6 helps B-12: The roles of B-6, B-12, and the enzymes in aminomutase-catalyzed reactions. Journal of the American Chemical Society, 122 (41), 10208-10209 doi:10.1021/ja001651y.

  doi

• Smith, D., Golding, B. & Radom, L. (1999) Understanding the mechanism of B-12-dependent methylmalonyl-CoA mutase: Partial proton transfer in action. Journal of the American Chemical Society, 121 (40), 9388-9399 doi:10.1021/ja991649a.

  doi

• Smith, D., Golding, B. & Radom, L. (1999) Toward a consistent mechanism for diol dehydratase catalyzed reactions: An application of the partial-proton-transfer concept. Journal of the American Chemical Society, 121 (24), 5700-5704 doi:10.1021/ja990209g.

  doi

• Smith, D., Golding, B. & Radom, L. (1999) Facilitation of enzyme-catalyzed reactions by partial proton transfer: Application to coenzyme-B-12-dependent methylmalonyl-CoA mutase. Journal of the American Chemical Society, 121 (6), 1383-1384 doi:10.1021/ja983512a.

  doi

• Smith, D., Golding, B. & Radom, L. (1999) On the mechanism of action of vitamin B-12: Theoretical studies of the 2-methyleneglutarate mutase catalyzed rearrangement. Journal of the American Chemical Society, 121 (5), 1037-1044 doi:10.1021/ja9827245.

  doi

• Smith, D., Nicolaides, A., Golding, B. & Radom, L. (1998) Ring opening of the cyclopropylcarbinyl radical and its N- and O-substituted analogues. A theoretical examination of very fast unimolecular reactions. Journal of the American Chemical Society, 120 (39), 10223-10233 doi:10.1021/ja980635m.

  doi

• Mayer, P., Parkinson, C., Smith, D. & Radom, L. (1998) An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure. The Journal of Chemical Physics, 108 (2), 604-615 doi:10.1063/1.476256.

  doi

• Nicolaides, A., Smith, D., Jensen, F. & Radom, L. (1997) Phenyl radical, cation, and anion. The triplet-singlet gap and higher excited states of the phenyl cation. Journal of the American Chemical Society, 119 (34), 8083-8088 doi:10.1021/ja970808s.

  doi

• Fischer, G., Smith, D. & Nwankwoala, A. (1997) The electronic spectroscopy of 1, 2, 3-triazine. Chemical Physics, 221 (1-2), 11-21 doi:10.1016/S0301-0104(97)00159-6.

  doi

• Fischer, G., Purchase, R. & Smith, D. (1997) The ring-puckering motion in perfluorocyclobutane. Journal of molecular structure, 405 (2-3), 159-167 doi:10.1016/S0022-2860(96)09590-7.

  doi

• 05. –                Member of the American Chemical Society.
• 04. –                Member of the World Association of Theoretically Oriented Chemists.
• 04. –                Member of the Croatian Chemical Society
• 96. – 03.           Member of the Royal Australian Chemical Institute.