• Zlatko Brkljača, Momir Mališ, David M. Smith, Ana-Sunčana Smith. Calculating CD Spectra of Flexible Peptides: An Assessment of TD-DFT Functionals. J. Chem. Theory Comput., 10 (2014) 3270–3279
  • Ivan Dragičević, Danijela Barić, Borislav Kovačević, Bernard T. Golding, David M. Smith. Non-enzymatic Ribonucleotide Reduction in the Prebiotic Context.  Chem. Eur. J., 21 (2015), 6132-6143
  • Antonio Prlj, Nađa Došlić, Clemence Corminboeuf. How does tetraphenylethylene relax from its excited states? Phys.Chem.Chem.Phys., 18 (2015) 11606-11609
  • Jittima Thisuwan, Sermsiri Chaiwongwattana, Marin Sapunar, Kritsana Sagarik, Nađa Došlić. Photochemical deactivation pathways of microsolvated hydroxylamine. J. Photochem. Photobiol. A-Chem., 328 (2016), 10–15
  • Momir Mališ, Nađa Došlić. Nonradiative Relaxation Mechanisms of UV Excited Phenylalanine Residues: A Comparative Computational Study. Molecules 22 (2017) 493
  • Susanne F. Fenz, Timo Bihr, Daniel Schmidt, Rudolf Merkel, Udo Seifert, Kheya Sengupta, Ana-Suncana Smith. Membrane fluctuations mediate lateral interaction between cadherin bonds. Nat. Phys. ,13 (2017) 906-913
  • Darko Babić, David M. Smith. Localization improvement of deuterium uptake in hydrogen/deuterium exchange in proteins. ‎J. Chemometrics, 31 (2017) e2876-1-e2876-9
  • Momir Mališ, Jurica Novak, Goran Zgrablić, Francesca Parmigiani, Nađa Došlić. Mechanism of ultrafast non-reactive deactivation of the retinal chromophore in non-polar solvents. PhysChemChemPhys 19 (2017) 25970-25978.
  • Christian R. Wick, David M. Smith. Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes: Accuracy and Cost-Quality Balance. J Phys Chem A., 122 (2018) 1747-1755
  • Borislav Kovačević, Danijela Barić, Darko Babić, Luka Bilić, Marko Hanževački, Gregory M. Sandala, Leo Radom, David M. Smith. Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12. J. Am. Chem. Soc. 140 (2018) 8487−8496.
  • Robert Stepić, Christian R. Wick, Vinzent Strobel, Daniel Berger, Nataša Vučemilović-Alagić, Marco Haumann, Peter Wasserscheid, Ana-Sunčana Smith, David M. Smith. Mechanism of the Water-Gas Shift Reaction Catalyzed by Efficient Ruthenium Based Catalysts:  A Computational and Experimental Study. Angew. Chem. Int. Ed. DOI: 10.1002/anie.201811627

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