• 01.96. – 09.99. Doktorski studij: Research School of Chemistry, Australian National University, Canberra, ACT, Australia. Završen s najvišom ocjenom. Voditelj: Prof. Leo Radom. Disertacija: Theoretical Studies of Coenzyme-B12-Dependent Reactions
• 03.95. – 11.95. Diplomski rad: Department of Chemistry, Australian National University. Završen s najvišom ocjenom  (first class honours in chemistry). Voditelj: Dr. Gad Fischer Radnja: An Ab Initio Study of the Electronic Spectrum of the Triazine Molecules
• 03.91. – 11.94. Prvostupnički studij kemije i matematike (Bachelor of Science). Department of Chemistry, Australian National University, Canberra, AU.
• 03.91. – 11.94. Prvostupnički studij ekonomije i statistike (Bachelor of Economics). Department of Economics, Australian National University, Canberra, AU.

• 07.15–10.16: Glavni istraživač na projektu Europskog Socijalnog Fonda program za istraživačke stipendije za profesionalni razvoj mladih istraživača i poslijedoktoranada pod nazivom „Mreže za profesionalno usavršavanje mladih znanstvenika u interdisciplinarnim istraživanjima inovativnih površina i materijala“. Vrijednost 2 mil. HRK.
• 01.15–12.19: Glavni istraživač projekta "Projekt razvoja karijera mladih istraživača - izobrazba novih doktora znanosti" (HRZZ) u vrijednosti 480 000 HRK.
• 07.14. – 07.18.  Voditelj istraživački projekta Hrvatska Zaklada na Znanost pod nazivom Computational Solutions in the Life Sciences: The Importance of Molecular Flexibility (CompSoLS-MolFlex), u vrijednosti 900.000 HRK kroz četiri godine.
• 09.13. – 10.15. Suradnik na projektu fonda Jedinstvo uz pomoć znanja pod nazivom Time resolved photoelectron spectroscopy as a probe for ultrafast excited state dynamics, unutar programa Research Cooperability, Crossing Borders, u vrijednosti 185.000 EUR kroz dvije godine.
• 07.13. – 01.17. Voditelj Management Work Package projekta unutar Seventh Framework Programme, pod nazivom InnoMol (FP7- REGPOT-2012-2013-1), u vrijednosti 4,7 milijuna EUR.
• 10.10. – 10.13.  Suradnik na projektu Computational Life Sciences on Open Shell Intermediates u okviru Research Group Linkage Programme. Projekt je financiran od strane Zaklade Alexander von Humboldt (AvH) u vrijednosti od 50,000 EUR na period od tri godine.
• 04.07 – 04.10. Koordinator pojekta unutar Sixth Framework Programme (FP6), pod nazivom Reinforcement of the Centre for Computational Solutions in the Life Sciences (EU-FP6-043749-ReCompSoLS), financiranog od strane Europske komisije, u vrijednosti od 380,000 EUR za period od tri godine. Projekt je uspješno završen, a sva financijska sredstva u potpunosti su isplaćena i iskorištena.
• 01.07. –  Voditelj temeljnog znanstvenog projekta Računalno proučavanje strukture i funkcije proteina (098-0982933-2937), financiranog od Ministarstva znanosti, obrazovanja i športa Republike Hrvatske, u vrijednosti od 90,000 HRK godišnje.
• 04.05. – 12.06. Voditelj temeljnog znanstvenog projekta Računalno proučavanje strukture i funkcije proteina (0098151), financiranog od Ministarstva znanosti, obrazovanja i športa Republike Hrvatske, u vrijednosti od 30,000 HRK godišnje.

• 11.08.   Dobitnik Godišnje nagrade Hrvatskog kemijskog društva “Lavoslav Ružička” za 2008. godinu
• 04.04. – 04.05.  Povratnička stipendija Zaklade Alexander von Humboldt za zemlje Srednje i Istočne Europe, za rad na Institutu Ruđer Bošković
• 01.05.   Donacija Zaklade Alexander von Humboldt u obliku računalnog klastera vrijednog 20,000 EUR, instaliranog na Institutu Ruđer Bošković
• 11.03. – 02.04.  Postdoktorska stipendija DFG (Deutsche Forschungsgemeinschaft) za rad na Kemijskom odjelu Sveučilišta Ludwig-Maximilians, München, Njemačka
• 03.02. – 10.03.  Stipendija Zaklade Alexander von Humboldt (AvH) za boravak i rad na Kemijskom odjelu Sveučilišta Ludwig-Maximilians, München, Njemačka
• 04.01.   Dobitnik Dekanove nagrade za kemiju, za najbolju disertaciju u 2000. godini, na Research School of Chemistry, Australian National University, Canberra, Australija
• 01.96. – 09.99.  Stipendija australske države najboljim studentima za doktorski studij (Australian postgraduate award)
• 03.95. – 11.95.  Stipendija Research School of Chemistry najboljim studentima za izradu diplomskog rada, Australian National University, Canberra, Australija
• 12.94. – 03.95.  Summer Research Scholarship, stipendija najboljim studentima za izradu kratkog istraživačkog projekta, Research School of Chemistry, Australian National University, Canberra, Australija

• 10.11- Predavanja iz kolegija Računarska kemija u okviru poslijediplomskog studija Medicinska kemija na Sveučilištu u Rijeci.
• 09.07 i 09.09  Praktikum iz metoda molekularne dinamike and QM/MM računa na znanstvenim skupovima u Opatiji i Primoštenu (vidi dolje organizacijske sposobnosti)
• 03.95. – 10.98. Asistent na kolegiju Chemistry A11 (uvodni kolegij za studente prve godine dodpilomskog studija), Department of Chemistry, Australian National University.
• 03.95. – 10.97. Pomoć pri učenju i instrukcije za velik broj srednjoškolskih učenika, za područje kemije, matematike, fizike i ekonomije.

• 10.11   Predavanja iz kolegija Računarska kemija u okviru poslijediplomskog studija Medicinska kemija na Sveučilištu u Rijeci.
• 09.07 i 09.09   Praktikum iz metoda molekularne dinamike and QM/MM računa na znanstvenim skupovima u Opatiji i Primoštenu (vidi dolje organizacijske sposobnosti)

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.

Radovi u časopisima

Znanstveni i pregledni radovi

• 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 Correlation 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. – American Chemical Society
• 04. – World Association of Theoretically Oriented Chemists
• 04. – Hrvatsko kemijsko društvo
• 96. – 03. Royal Australian Chemical Institute