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Inorganic Chemistry
152. D. Zeppilli, A. Madabeni, M. C. Aragoni, M. Arca, L. Orian, V. Lippolis Dihalogens Binding and Activation by Imidazoline-2-Chalcogenone Model Derivatives: Insight from a Computational Approach Chem. Eur. J. Online (2025)
134. INVITED PAPER D. Zeppilli, A. Madabeni, P. A. Nogara, J. B. T. Rocha, L. Orian Reactivity of zinc fingers in oxidizing environments: insight from molecular models through activation strain analysis ChemPlusChem 89, e202400252 (2024)
132. S. Franchi, A. Madabeni, M. Tosato, S. Gentile, M. Asti, L. Orian, V. Di Marco, Navigating through the coordination preferences of heavy alkaline earth metals: laying the foundations for 223Ra- and 131/135mBa- based targeted alpha therapy and theranostics of cancer J. Inorg. Biochem. 256, 112569 (2024)
125. M. Tosato, P. Randhawa, L. Lazzari, B. L. McNeil, M. Dalla Tiezza, G. Zanoni, F. Mancin, L. Orian, C. F. Ramogida, V. Di Marco Tuning the softness of the pendant arms and the polyazamacrocyclic backbone to chelate 203Pb/212Pb theranostic pair Inorg. Chem. 63, 1745-1758 (2024)
123. D. Zeppilli, A. Madabeni, L. Sancineto, L. Bagnoli, C. Santi, L. Orian Role of Group 12 metals in the reduction of H2O2 by Santi's reagent: a computational mechanistic investigation Inorg. Chem. 62(42), 17288-17298 (2023) (with COVER)
122. M. Tosato, S. Franchi, M. Dalla Tiezza, L. Orian, T. Gry, A. Alker, G. Zanoni, P. Pastore, A. Andrighetto, U. Koester, M. Jensen, M. Asti, V. Di Marco Tuning the Framework of Thioether-Functionalized Polyazamacrocycles: Searching for a Chelator for Theranostic Silver Radioisotopes Inorg. Chem. 62, 20777-20790 (2023).
110. FEATURE PAPER S. Racioppi, L. Orian, C. Tubaro, A. Gennaro, A. A. Isse Solvent coordination effect on copper-based molecular catalysts for controlled radical polymerization Catalysts 12, 1656 (2022)
92. M. Tosato, M. Dalla Tiezza, N. V. May, A. Ahmed Isse, S. Nardella, L. Orian, M. Verona, C. Vaccarin, A. Alker, H. Mäcke, P. Pastore, V. Di Marco Copper coordination chemistry of sulfur pendant cyclen derivatives: an attempt to hinder the bioreductive-induced demetallation in 64/67Cu radiopharmaceuticals Inorg. Chem. 60, 11530-11547 (2021).
83. M. Tosato, M. Asti, M. Dalla Tiezza, L. Orian, D. Häussinger, R. Vogel, U. Köster, M. Jensen, A. Andrighetto, P. Pastore, V. Di Marco Highly Stable Silver(I) Complexes with Cyclen-Based Ligands Bearing Sulphide Arms: a Step Towards 111Ag Radiopharmaceuticals Inorg. Chem. 59, 10907-10919 (2020).
74. M. Tosato, M. Verona, R. Doro, M. Dalla Tiezza, L. Orian, A. Andrighetto, P. Pastore, G. Marzaro, V. By Marco Toward novel sulphur-containing derivatives of tetraazacylododecane: synthesis, acid-base properties, spectroscopic characterization, DFT calculations and cadmium(III) complex formation in aqueous solution New J. Chem. 44, 8837-8350 (2020).
21. E. Burkholder, F. Heirtzler, L. Orian, W. Ouellette, J. Zubieta, Unusual hydrothermal synthesis of a heteroaromatic macrocyclic complex Polyhedron 27, 3700-3702 (2008).
Organic Chemistry
145. A. Madabeni, L. Zeisel, O. Thorn-Seshold, L. Orian Selenium Nucleophilicity and Electrophilicity in Intra- and Intermolecular SN2 Reactions to Design TrxR1 Probes Chem. Eur. J. 31, e202404580 (2025)
140. INVITED REVIEW A. Madabeni, M. Bortoli, P. A. Nogara, G. Ribaudo, M. Dalla Tiezza, L. Flohé, J. B. T. Rocha, L. Orian 50 Years of Organoselenium Chemistry, Biochemistry and Reactivity: Mechanistic Understanding, Successful and Controversial Stories Chem. Eur. J. 30, e202403003 (2024)
136. A. Madabeni, D. Tanini, A. Capperucci, L. Orian Untangling the catalytic importance of Se oxidation state in organoselenium-mediated oxygen-transfer reactions: the conversion of aniline to nitrobenzene Chem. Science 15, 12126–12137 (2024)
135. E. Pelorosso, G. Pavan, T. Scattolin, L. Orian, S. Antonello, N. Demitri, A. Aliprandi Effect of the π-extension of the imidazole moiety on thermally activated delayed fluorescence emitters for electrochemiluminescence Chem. As. J. 19, e202400340 (2024)
124. S. E. Beutick, S. Yu, F. M. Bickelhaupt, L. Orian, T. A. Hamlin Understanding the Retro-Cope Reaction of Linear Alkynes ChemistryEurope 2, e202300072 (2024)
120. D. Zeppilli, A. Aldinio-Colbachini, G. Ribaudo, C. Tubaro, M. Dalla Tiezza, M. Bortoli, G. Zagotto, L. Orian Antioxidant chimeric molecules: are chemical motifs additive? The case of a selenium-based ligand. Int. J. Mol. Sc. 24 11797 (2023)
116. A. Madabeni, L. Orian The key role of chalcogenurane intermediates in the reduction mechanism of sulfoxides and selenoxides by thiols explored in silico Int. J. Mol. Sc. 24 7754 (2023)
103. A. Madabeni, S. Zucchelli, P.A. Nogara, J. B. T. Rocha, L. Orian In the chalcogenoxide elimination panorama: systematic insight into a key reaction J. Org. Chem. 87, 11766−11775 (2022).
102. BCSJ Awarded article R. Masuda, S. Kuwano, S. Sase, M. Bortoli, A. Madabeni, L. Orian , K. Goto Model study on the catalytic cycle of glutathione peroxidase utilizing selenocysteine containing tripeptides: elucidation of the protective bypass mechanism involving selenocysteine selenenic acid Bull. Chem. Soc. Jap. 95, 1360–1379 (2022) (with COVER)
87. M. Bortoli, A. Madabeni, P. A. Nogara, F. B. Omage, G. Ribaudo, D. Zeppilli, J. B. T. Rocha, L. Orian Chalcogen-nitrogen bond: insights into a key chemical motif Catalysts, 11, 114 (2021).
76. INVITED ACCOUNT L. Orian, M. Bickelhaupt Designing Rh(I) half-sandwich catalysts for alkyne [2+2+2] cycloadditions Synlett. 32, 561-572 (2021).
73. M. Bortoli, G. Ribaudo, L. Orian Essentials for combined experimental and computational 77Se NMR of organoselenium catalysts and bioinspired antioxidants Mini-Rev. Org. Chem. 18, 196-211 (2021).
56. INVITED REVIEW M. Dalla Tiezza, G. Ribaudo, L. Orian Organodiselenides: organic catalysis and drug design learning from glutathione peroxidase Curr. Org. Chem. 23, 1381-1402 (2019).
52. G. Ribaudo, M. Bellanda, I. Menegazzo, L. P. Wolters, M. Bortoli, G. Ferrer-Sueta, G. Zagotto, L. Orian Mechanistic insight into the oxidation of organic phenylselenides by H2O2 Chem. Eur. J., 23, 2405-2422 (2017).
38. INVITED REVIEW L. P. Wolters, L. Orian Peroxidase activity of organic selenides: mechanistic insights from quantum chemistry Curr. Org. Chem. 20(2), 189-197 (2016).
Physical Chemistry
150. D. Zeppilli, V. Pedergnana, M. Filippi, L. Orian, Role of chalcogen on the ROS Scavenging Mechanism of Model Phenyl Compounds Molecules 30(7), 1408 (2025)
149. VIP PAPER G. Lissandrini, D. Zeppilli, F. Lorandi, K. Matyjaszewski, A. Isse, L. Orian, M. Fantin Optimizing Energy Efficiency: Photo-RAFT Polymerization under Microwatt Irradiation via Unimolecular Photoinduced Electron Transfer Angew. Chemie Int. Ed. Accepted for publication (2025)
148. D. Zeppilli, L. Orian Concerted Proton Electron Transfer or Hydrogen Atom Transfer? An unequivocal strategy to discriminate these two mechanisms in model systems Phys. Chem. Chem. Phys. 27, 6312-6324 (2025)
127. A. Koziel, M. Bortoli, M. Tremblay, Y. Zhao, L. Orian, Z. Yang, N. Schley, J. Macdonald Five hypotheses on the origins of temperature dependence of 77Se NMR shifts in diselenides Inorg. Chem. 63, 12063-12072 (2024)
126. R. H. Bartz, P. D. S. Hellwig, G. Perin, L. E. B. Iarocz, A. Madabeni, L. Orian, M. Santos Silva Solvent effect on the 77Se NMR chemical shifts of diphenyl diselenides New J. Chem. 48, 2971-2978 (2024)
97. M. Bortoli, .J. Campeggio L. Orian, M. Zerbetto, A. Polimeno Parameter free evaluation of SN2 reaction rates for halide substitution in halomethane Phys. Chem. Chem. Phys., 24, 7474-7480 (2022).
71. M. Bortoli, M. Bruschi, M. Swart, L. Orian Sequential oxidation of phenylchalcogenides by H2O2: insights in the redox behavior of selenium from a DFT analysis New J. Chem. 44, 6724-6731 (2020).
68. J. Campeggio, M. Bortoli, L. Orian, M. Zerbetto, A. Polimeno Multiscale modeling of reaction rates: application to archetypal SN2 nucleophilic substitutions Phys. Chem. Chem. Phys., 22, 3455-3465 (2020).
63. R. Pilot, R. Signorini, C. Durante, L. Orian, M. Bhamidipati, L. Fabris A review on surface enhanced Raman scattering Biosensors, 9, 57 (2019).
61. M. Bortoli, M. Dalla Tiezza, C. Muraro, G. Saielli, L. Orian The 125Te chemical shift of diphenyl ditelluride: chasing conformers over a flat surface Molecules, 24, 1250 (2019).
59. M. Bortoli, S. M. Ahmad, T. Hamlin, F. M. Bickelhaupt, L. Orian Nature and strength of chalcogen-p bonds Phys. Chem. Chem. Phys. 20, 27592-27599 (2018).
58. M. Dalla Tiezza, F. M. Bickelhaupt, L. Orian Half-sandwich metal-catalyzed alkyne [2+2+2] cycloadditions and the slippage span model Chem. Open, 8(2), 143-154 (2019). (with COVER)
57. M. Bortoli, F. Zaccaria, M. Dalla Tiezza, M. Bruschi, C. Fonseca Guerra, F. M. Bickelhaupt, L. Orian Oxidation of organic diselenides and ditellurides by H2O2 for bioinspired catalyst design Phys. Chem. Chem. Phys. 20, 20874-20885 (2018).
56. INVITED REVIEW M. Dalla Tiezza, G. Ribaudo, L. Orian Organodiselenides: organic catalysis and drug design learning from glutathione peroxidase Curr. Org. Chem. 23, 1381-1402 (2019).
55. M. Dalla Tiezza, F. M. Bickelhaupt, L. Orian Group 9 Metallacyclopentadienes as Key Intermediates in [2+2+2] Alkyne Cyclotrimerizations. Insight from Activation Strain Analyses ChemPhysChem 19, 1766-1773 (2018).
51. L. Orian, R. Pilot, R. Bozio In silico Stark effect: determination of excited-state polarizabilities of squaraine dyes J. Phys. Chem A, 121, 1588-1597 (2017).
45. VIP PAPER M. Bortoli, M. Torsello, F. M. Bickelhaupt, L. Orian Role of the chalcogen (S, Se, Te) in the oxidation mechanism of the glutathione peroxidase active site ChemPhysChem, 18, 2990-2998 (2017). (with COVER)
44. INTERVIEW M. Bortoli, M. Torsello, F. M. Bickelhaupt, L. Orian Role of the chalcogen (S, Se, Te) in the oxidation mechanism of the glutathione peroxidase active site ChemPhysChem, 18, 2950 (2017).
42. M. Bortoli, L. P. Wolters, L. Orian, F. M. Bickelhaupt Addition-Elimination or Nucleophilic Substitution? Understanding the Energy Profiles for the Reaction of Chalcogenolates with Dichalcogenides J. Chem. Theory. Comput. 12, 2752-2761 (2016).
41. F. Zaccaria, L. P. Wolters, C. Fonseca Guerra, L. Orian Insights on Selenium and Tellurium Diaryldichalcogenides: a benchmark DFT study J. Comp. Chem. 37, 1672-1680 (2016).
40. M. Torsello, A. C. Pimenta, L. P. Wolters, I. S. Moreira, L. Orian, A. Polimeno General AMBER Force Field Parameters for Diphenyldiselenides and Diphenylditellurides J. Phys. Chem. A 120, 4389-4400 (2016).
36. M. Torsello, L. Orian, M. De Zotti, R. Saini, F. Formaggio, A. Polimeno, Energetics of oxo- and thio-dipeptide formation via amino acid condensation: a systematic computational analysis Phys. Chem. Chem. Phys. 16, 17515-17522 (2014).
29. L. Orian, S. Scuppa, S. Santi, M. Meneghetti, Large Excited State Two Photon Absorption in the Near Infrared of Surprisingly Stable Radical Cations of (Ferrocenyl)indenes. Phys. Chem. Chem. Phys. 15, 12971-12976 (2013).
28. L. Orian, S. Carlotto, M. Di Valentin, A. Polimeno, Charge transfer in model bio-inspired carotene-porphyrin dyads J. Phys. Chem. A 116, 3926-3933 (2012).
27. S. Carlotto, L. Orian, A. Polimeno, Heuristic approaches to the optimization of acceptor systems in bulk heterojunction cells: a computational study Theor. Chem. Acc. 131, 1191 (2012).
26. S. Scuppa, L. Orian, A. Donoli, S. Santi, M. Meneghetti, Anti-Kasha's rule fluorescence emission in (2-Ferrocenyl)indene generated by a twisted intramolecular charge transfer (TICT) process J. Phys. Chem. A 115, 8344-8349 (2011).
25. S. Scuppa, L. Orian, D. Dini, S. Santi, M. Meneghetti, Non-linear absorption properties and excited state dynamics of ferrocene J. Phys. Chem. A 113, 9286-9294 (2009).
Redox Biology
146. L. Zeisel, L. Dessen-Weissenhorn, K. C. Scholzen, A. Madabeni, L. Orian, E. S. J. Arnér, O. Thorn-Seshold Bicyclic selenenyl sulfides tune stepwise rates of thiol/selenol addition, resolution, and cyclisation, to reveal cellular constraints for bioreductive probes targeting mammalian thioredoxin reductase ChemRxiv DOI: 10.26434/chemrxiv-2025-6vbn2 (2025).
137. D. Zeppilli, G. Grolla, V. Di Marco, G. Ribaudo, L. Orian Radical Scavenging and Anti-Ferroptotic Molecular Mechanism of Olanzapine: Insight from a Computational Analysis Inorg. Chem. 63, 21856-21867 (2024) (with COVER)
99. L. Flohé, S. Toppo, L. Orian The glutathione peroxidase family: discoveries and mechanism Free Rad. Biol. Med. 187, 113-122 (2022).
93. L. Orian, L. Flohé Selenium catalyzed reduction of hydroperoxides in chemistry and biology Antioxidants, 10, 1560 (2021).
80. M. Dalla Tiezza, F. M. Bickelhaupt, L. Flohé, L. Orian Proton transfer and SN2 are the steps for fast thiol oxidation in proteins: a molecular model study based on GPx4 ChemPlusChem 86, 525-532 (2021). (with COVER)
77. M. Dalla Tiezza, F. M. Bickelhaupt, L. Flohé, M. Maiorino, F. Ursini, L. Orian, A dual attack on the peroxide bond. The common principle of peroxidatic cysteine or selenocysteine residues. Redox Biol. 34, 101540 (2020).
67. G. Miotto, M. Rossetto, M. L. Di Paolo, L. Orian, R. Venerando, A. Roveri, A. Vuckovic, V. Bosello-Travain, M. Maiorino, S. Toppo, F. Ursini, G. Cozza Insight into the mechanism of ferroptosis inhibition by ferrostatin-1 Redox Biol. 28, 101328 (2020).
43. BOOK CHAPTER M. Maiorino, V. Bosello-Travain, G. Cozza, G. Miotto, L. Orian, A. Roveri, S. Toppo, M. Zaccarin, F. Ursini Glutathione peroxidase 4 from Selenium: its molecular biology and role in human health, 4th Ed., 2016, Springer, pp. 223-234.
37. L. Orian, P. Mauri, A. Roveri, S. Toppo, L. Benazzi, V. Bosello-Travain, A. De Palma, M. Maiorino, G. Miotto, M. Zaccarin, A. Polimeno, L. Flohè, F. Ursini, Selenocysteine oxidation in glutathione peroxidase catalysis: an MS-supported quantum mechanics study Free Rad. Biol. Med., 87, 1-14 (2015).
Biophysical Chemistry
70. A. Barbon, M. G. Dal Farra, S. Ciuti, M. Albertini, L. Bolzonello, L. Orian, M. Di Valentin Comprehensive investigation on the triplet state electronic structure of the 5,10,15,20-tetrakis(4-sulphonatophenyl)porphyrin by a combined advanced EPR and theoretical approach J. Chem. Phys. 152, 034201 (2020).
69. P. Calligari, M. Bortoli, M. Torsello, L. Orian, A. Polimeno Modelling of Ca2+-promoted structural effects in wild-type and post-translationally modified connexin26 Mol. Simul. 46, 235-245 (2019).
66. A. Agostini, M. G. Dal Farra, H. Paulsen, A. Polimeno, L. Orian, M. Di Valentin, D. Carbonera Similarity and specificity of chlorophyll b triplet state in comparison to chlorophyll a, as revealed by EPR/ENDOR and DFT calculations J. Phys. Chem. B 123, 39, 8232-8239 (2019).
49. INTERVIEW M. Di Valentin, M. Albertini, M. G. Dal Farra, E. Zurlo, L. Orian, A. Polimeno, M. Gobbo, D. Carbonera, Light-induced porphyrin-based spectroscopic ruler for nanometer distance measurement Chem. Eur. J., 22, 17059 (2016).
48. VIP PAPER M. Di Valentin, M. Albertini, M. G. Dal Farra, E. Zurlo, L. Orian, A. Polimeno, M. Gobbo, D. Carbonera, Light-induced porphyrin-based spectroscopic ruler for nanometer distance measurement Chem. Eur. J., 22, 17204-17214 (2016). (with COVER)
47. M. G. Dal Farra, M. Di Valentin, M. Albertini, E. Zurlo, L. Orian, A. Polimeno, D. Carbonera, M. Gobbo Peptide ruler based on porphyrin triplet state for distance determination by PELDOR spectroscopy J. Pept. Sc. 22, S202 (2016).
35. F. Zonta, F. Mammano, M. Torsello, N. Fortunati, L. Orian, A. Polimeno, Role of gamma carboxylated Glu47 in connexin 26 hemichannel regulation by extracellular Ca2+: Insight from a local quantum chemistry study Biochem. Biophys. Res. Comm. 445, 10-15 (2014).
34. M. Di Valentin, C. Tait, E. Salvadori, L. Orian, A. Polimeno, D. Carbonera Evidence for water-mediated triplet-triplet energy transfer in the photoprotective site of the Peridinin-Chlorophyll a-Protein BBA Bioenergetics 1837, 85-97 (2014).
33. M. Di Valentin, E. Meneghin, L. Orian, A. Polimeno, C. Büchel, E. Salvadori, C. W.M. Kay, D. Carbonera, Triplet-triplet energy transfer in Fucoxanthin-Chlorophyll Protein from diatom Cyclotella meneghiniana. Insights into the structure of the complex BBA Bioenergetics 1827, 1226-1234 (2013).
Medicinal Chemistry
151. C. Delgado, P. Nogara, M. D. Miranda, A. S. Rosa, V.Neuza S. Ferreira, L. Tozatto Batista, T. Kelcya F., F. B. Omage, F. Mottag, I. Marques Bastos, L. Orian, J.B.T. Rocha In Silico and In Vitro Studies of the Approved Antibiotic Ceftaroline Fosamil and its Metabolites as Inhibitors of SARS-CoV-2 Replication Viruses 17, 491 (2025)
141. L. Sancineto, F. Mangiavacchi, A. Dabrowska, A. J. Pacuła-Miszewska, M. Obieziurska-Fabisiak, C. Scimmi, V. Ceccucci, J. Kong, Y. Zhao, G. Ciancaleoni, V. Nascimento, B. Rizzuti, M. Bortoli, L. Orian, A. Kula-Pacurar, H. Yang, J. Ścianowski, Y. Lei, K. Pyrc, C. Santi New insights in the mechanism of the SARS-CoV-2 Mpro inhibition by benzisoselenazolones and diselenides Sc. Reports 14, 24571 (2024)
139. M. C. Dietl, M. Maag, S. Ber, F. Rominger, M. Rudolph, I. Caligiuri, P. K. Andele, I. A. I. Mkhalid, F. Rizzolio, P. A. Nogara, L. Orian, T. Scattolin, A. S. K. Hashmi Comparative Study of the Antiproliferative Activity of Heterometallic Carbene Gold(I)-Platinum(II) and Gold(I)-Palladium(II) Complexes in Cancer Cell Lines Chem. Science 15, 15291-15298 (2024)
133. E. R. Solorzano, M. Roverso, S. Bogialli, M. Bortoli, L. Orian, D. Badocco, S. Pettenuzzo, G. Favaro, P. Pastore Zuccagnia-type propolis: assessment of the antioxidant activity by LC-HRMS analysis of bioanalytical-guided fractions and computational investigation Food Chem. 461, 140827 (2024)
131. G. Tonon, M. Mauceri, E. Cavarzerani, R. Piccolo, C. Santo, N. Demitri, L. Orian, P. A. Nogara, J. B. T. Rocha, V. Canzonieri, F. Rizzolio, F. Visentin, T. Scattolin Unveiling the promising anticancer activity of palladium(II)-aryl complexes bearing diphosphine ligands: a structure-activity relationship analysis Dalton Trans. 53, 8463-8477 (2024)
121. EDITORIAL Q. Ramadan, D. R. Perinelli, L. Orian, S. Baratchi Innovative approaches in drug discovery and development Front. Med. Technol. 5, 1-2 (2023)
118. G. Ribaudo, D. Zeppilli, A. Ongaro, M. Bortoli, G. Zagotto, L. Orian Synthesis of selenium-based small molecules inspired by CNS-targeting psychotropic drugs and mediators Chemistry 5, 1488-1496 (2023)
115. P. A. Nogara, M. Pereira, C. S. Oliveira, L. Orian, J. B. T. Rocha Organic selenocompounds: are they the panacea to human illnesses? New J. Chem. 47, 9959-9988 (2023)
114. F. B. Omage, A. Madabeni, A. R. Tucci, P. A. Nogara, M. Bortoli, A. dos Santos Rosa, V. N. Ferreira, J. B. T. Rocha, M. Dias Miranda, L. Orian Diphenyl diselenide and SARS-CoV-2: in silico exploration of the mechanisms of inhibition of Main protease (Mpro) and Papain-like protease (PLpro) J. Chem. Inf. Mod. 63, 7, 2226-2239 (2023)
112. P. A. Nogara, C. Oliveira, A. Madabeni, M. Bortoli, J. B. T. Rocha, L. Orian Thiol-modifier effect of diphenyl diselenides: insight from experiment and DFT calculations New J. Chem. 47, 5796-5803 (2023).
111. D. Zeppilli, G. Ribaudo, N. Pompermaier, A. Madabeni, M. Bortoli, L. Orian Radical scavenging potential of ginkgolides and bilobalide: insight from molecular modeling Antioxidants 12, 525 (2023).
109. P. J. T. Pauletto, M. Bortoli, F. B. Omage, C. P. Delgado, P. A. Nogara, L. Orian, J. B. T. Rocha In silico analysis of the antidepressant fluoxetine and similar drugs as inhibitors of the human protein acid sphingomyelinase: a related SARS-CoV-2 inhibition pathway J. Biomol. Struct. Dyn. 41, 9562- 9575 (2023)
108. P. A. Nogara, F. B. Omage, G. R. Bolzan, C. P. Delgado, L. Orian, J. B. T. Rocha Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoC-2 PLpro: insights from computational chemistry studies J. Mol. Mod. 28, 354 (2022).
107. P. A. Nogara, M. Bortoli, L. Orian, J. B. T. Rocha Biological activity of synthetic organoselenium compounds: what do we know about the mechanism? Curr. Chem. Biol. 16, 12-24 (2022).
106. G. Ribaudo, A. Madabeni, P. A. Nogara, C. Pavan, M. Bortoli, J. B. T. Rocha, L. Orian The potential of ebselen against bipolar disorder: a perspective on the interaction with inositol monophosphatase (IMPase) Curr. Org. Chem. 26, 1503-1511 (2022).
105. BOOK CHAPTER P. A. Nogara, C. S. Oliveira, M. E. Pereira, M. Bortoli, L. Orian, M. Aschner, J. B. T. Rocha Therapeutic applications of low molecular weight thiols and selenocompounds in Redox Chemistry and Biology of Thiols Ed. B. Alvarez, M. Comini, G. Salina, M. Trujillo, Elsevier, 2022, Chapter 27, pp. 643-677.
104. C. P. Delgado, J. B. T. Rocha, M. Bortoli, L. Orian, P. A. Nogara In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole Struct. Chem. 33, 2205-2220 (2022).
101. EDITORIAL G. Ribaudo, L. Orian From a molecule to a drug: chemical features enhancing pharmacological potential Molecules, 27(13), 4144 (2022).
98. TOP DOWNLOADED ARTICLE (1st YEAR) T. Scattolin, I. Pessotto, E. Cavarzerani, V. Canzonieri, L. Orian, N. Demitri, F. Rizzolio, S. P. Nolan, F. Visentin Indenyl and allyl palladate complexes bearing N-heterocyclic carbene ligands: an easily accessible class of new anticancer drug candidates Eur. J. Inorg. Chem. e202200103 (2022). (with COVER)
96. G. Ribaudo, M. Bortoli, C. E. Witt, B. Parke, S. Mena, E. Oselladore, G. Zagotto, P. Hashemi, L. Orian ROS-scavenging fluoxetine derivatives inhibit in vivo serotonin reuptake ACS Omega, 7, 8314-8322 (2022).
95. M. Dalla Tiezza, T. A. Hamlin, F. M. Bickelhaupt, L. Orian Radical scavenging potential of the phenothiazine scaffold: a computational analysis ChemMedChem 16, 3763-3771 (2021).
91. INVITED FEATURE PAPER A. Madabeni, P. A. Nogara, F. B. Omage, J. B. T. Rocha, L. Orian Mechanistic insight into SARS-CoV-2 Mpro inhibition by organoselenides: the ebselen case study. Appl. Sc. 11, 6291 (2021). (with COVER)
88. TOP CITED 2021-22 P.A. Nogara, F. B. Omage, G. R. Bolzan, C. Pereira Delgado, M. Aschner, L. Orian, J. B. T. Rocha In silico studies on the interaction between Mpro and PLpro from SARS-CoV-2 and Ebselen, its metabolites and derivatives Mol. Inf. 40 2100028 (2021).
82. G. Ribaudo, M. Bortoli, A. Ongaro, E. Oselladore, A. Gianoncelli, G. Zagotto, L. Orian Fluoxetine scaffold to design tandem antioxidants and green catalysts RSC Adv. 10, 18583-18593 (2020). Selected by the Editor as HOT PAPER May 2020
81. INVITED FEATURE PAPER G. Ribaudo, M. Bortoli, C. Pavan, G. Zagotto, L. Orian Antioxidant potential of psychotropic drugs: from clinical evidence to in vitro and in vivo assessment and toward a new challenge for in silico molecular design Antioxidants 9, 714 (2020). ☒☐☐☒
78. C. Muraro, M. Polato, M. Bortoli, F. Aiolli, L. Orian Machine learning assisted study of the radical scavenging activity of biologically relevant compounds and drugs J. Chem. Phys. 153, 114117 (2020).
64. C. Muraro, M. Dalla Tiezza, C. Pavan, G. Ribaudo, G. Zagotto, L. Orian Major Depression Disorder and Oxidative Stress: in silico Investigation of Fluoxetine Activity against ROS Appl. Sciences, 9, 6231 (2019).
62. M. Bortoli, M. Dalla Tiezza, C. Muraro, C. Pavan. G. Ribaudo, A. Rodighiero, C. Tubaro, G. Zagotto, L. Orian Psychiatric Disorders and Oxidative Injury: Antioxidant Effects of Zolpidem Therapy disclosed in silico Comp. Struct. Biotech. J., 17, 311-318 (2019).
31. L. Orian, S. Toppo Organochalcogen peroxidase mimetics as potential drugs: a long story of a promise still unfulfilled Free Rad. Biol. Med. 66, 65-74 (2014).
Physical chemistry of materials
142. D. Karimian, V. Anzuoni, Z. Smania, L. Orian, S. Gross, M. Carraro Enhanced Nanocellulose Production from Cotton and Textile Waste Using Binary and Ternary Natural Deep Eutectic Solvents Adv. Sust. Sys. 9, 2400525 (2025)
72. M. Blanco, M. Lunardon, M. Mosconi, L. Girardi, M. Bortoli, L. Orian, S. Agnoli, G. Granozzi Photoenhanced hydrogen evolution activity of ce-MoSe2 through conjugation with thiol-terminated porphyrins J. Mat. Chem. A 8, 11019-11030 (2020).
8. A. E. Gomes, A. Polimeno, L. Orian, A. F. Martins, Time evolution of director patterns in rotating nematic samples Mol. Cryst. Liq. Cryst. 395 [295], 125-140 [295-310] (2003).
7. L. Orian, G. Feio, A. Veron, A. Polimeno, A. F. Martins, Rheo-NMR and numerical study of the nematodynamics in cylindrical Couette geometry Mol. Cryst. Liq. Cryst. 394, 63-75 (2003).
6. L. Orian, A. Polimeno, A. F. Martins, Dynamical regimes of nematic infinite planar samples Mol. Cryst. Liq. Cryst. 372, 145-156 (2001).
5. A. F. Martins, A. E. Gomes, L. Orian, A. Polimeno, Simulations of flow-induced director patterns in nematic liquid crystals through Leslie-Ericksen equations in two dimensions Mol. Cryst. Liq. Cryst. 351, 135-143 (2000).
4. C. J. Dunn, D. Ionescu, N. Kunimatsu, G. R. Luckhurst, L. Orian, A. Polimeno, A novel magnetohydrodynamic experiment: step rotation of a nematic subject to a magnetic field J. Phys. Chem. B 104, 10989-11000 (2000).
3. A. F. Martins, A. E. Gomes, A. Polimeno, L . Orian, Simulations of flow-induced director structures in nematic liquid crystals through Leslie-Ericksen equations. II. Interpretation of NMR experiments in liquid crystal polymers Phys. Rev. E 62, 2301-2309 (2000).
2. A. Polimeno, L. Orian, A. F. Martins, A. E. Gomes, Simulations of flow-induced director structures in nematic liquid crystals through Leslie-Ericksen equations. I. Computational methodology in two dimensions Phys. Rev. E 62, 2288-2300 (2000).
1. A. Polimeno, L. Orian, P. L. Nordio, A. F. Martins, Nematodynamics equations in two dimensions Mol. Cryst. Liq. Cryst. 336, 17-32 (1999).
Education
147. L. Lieber, N. Graulich, G. Licini, L. Orian Exploring the Synergy of Cognitive Dissonance and Computational Chemistry – A Task Design for Supporting Learning in Organic Chemistry J. Chem. Edu. In press DOI: 10.1021/acs.jchemed.4c01483 (2025)
119. M. Bortoli, A. Balasso, G. Carta, M. Cestaro, V. Colla, A. De Togni, G. Gallani, C. Giacometti, L. Gianni, L. Giuffreda, M. Granella, M. Iarabek, E. Lion, G. Mazzi, C. Migale, S. Milan, P. Molesini, M. Moretto, R. Predonzan, O. Priolisi, R. Romualdi, C. Rubini, S. Scarfì, E. Tobaldini, M. Dalla Tiezza, E. Nale, M. Bellanda, G. Kennedy, G. Sella, A. Lanza, L. Orian Chemical Quest: general knowledge and popular culture quizzes about the elements in a board game for the class Chem. Teach. Int. 5, 471-480 (2024)
117. M. Bortoli, L. Orian Antioxidant potential of anthocyanidins: a healthy computational activity for high school and undergraduate students J. Chem. Educ. 100, 2591-2600 (2023)
Organometallics
144. R. Saito, A. Prato, A. Rubbi, L. Orian, T. Scattolin, S. P. Nolan Simple synthesis of [Au(NHC)X] complexes utilizing aqueous ammonia: revisiting the weak base route mechanism Dalton Trans. 54, 59-64 (2025)
143. A. Longhi, F. Malori, M. Baron, M. Rancan, M. Roverso, L. Armelao, S. Bogialli, L. Orian, C. Tubaro Heteroditopic N-heterocyclic carbene ligands with a pendant triazole moiety: the importance of isomers in palladium (II) coordination Inorg. Ch. Acta. 577, 122498 (2025)
129. A. Madabeni, T. Scattolin, E. Bortolamiol, F. Visentin, L. Orian Reactivity of palladium(II)-h3-allyl complexes with chalcogenolates: a density functional study of their antitumor implications Organometallics 43, 954-962 (2024)
113. G. Meloni, L. Beghetto, M. Baron, A. Biffis, P. Sgarbossa, M. Mba, P. Centomo, L. Orian, C. Graiff, C. Tubaro Manganese (III) complexes with tetradentate O^C^C^O ligands: synthesis, characterization and catalytic studies on the CO2 cycloaddition with epoxides. Mol. Cat. 538, 113006 (2023)
100. A. Longhi, M. Baron, M. Rancan, G. Bottaro, L. Orian, C. Graiff, M. Roverso, I. Menegazzo, L. Armelao, S. Bogialli, C. Tubaro Silver(I) and gold(I) complexes with bitriazole N-heterocyclic carbene ligand (bitz): solid state features and behavior in solution Appl. Organomet. Chem. e6764 (2022).
94. R. De Marco, M. Dal Grande, M. Baron, L. Orian, C. Graiff, T. Achard, S. Bellemin-Laponnaz, A. Pothig, C. Tubaro Synthesis, structural characterization and antiproliferative activity of gold (I) and gold (III) complexes bearing thioether-functionalized N-heterocyclic carbenes Eur. J. Inorg. Chem. 4196-4206 (2021).
85. EDITORIAL L. Orian Editorial: Special issue ‘Advanced strategies for catalyst design’ Catalysts, 11, 38 (2020).
84. V. Stoppa, T. Scattolin, M. Bevilacqua, M. Baron, C. Graiff, L. Orian., A. Biffis, M. Roverso, S. Bogialli, F. Visentin, C. Tubaro Mononuclear and dinuclear gold(I) complexes with a caffeine-based di(N-heterocycluc carbene) ligand: synthesis, reactivity and structural DFT analysis New J. Chem. 45, 961-971 (2021).
65. FEATURE PAPER S. M. Ahmad, M. Dalla Tiezza, L. Orian In silico Acetylene [2+2+2] Cycloadditions Catalyzed by Rh/Cr Indenyl Fragments Catalysts, 9, 679 (2019). (with COVER)
60. M. Monticelli, M. Baron, C. Tubaro, S. Bellemin-Laponnaz, C. Graiff, G. Bottaro, L. Armelao, L. Orian Structural and luminescent properties of homoleptic silver(I), gold(I) and palladium(II) complexes with nNHC/tzNHC heteroditopic carbene ligands ACS Omega 4, 4192-4205 (2019).
54. M. Baron, M. Dalla Tiezza, A. Carlotto, C. Tubaro, C. Graiff, L. Orian, Di(N-heterocyclic carbene) gold(III) imidate complexes obtained by oxidative addition of N-halosuccinimides J. Organometallic Chem. 866, 144-152 (2018).
53. M. Baron, A. Dall'Anese, C. Tubaro, L. Orian, V. Di Marco, S. Bogialli, C. Graiff, M. Basa A square planar gold (III) bis-(1,1'-dimethyl-3,3'-methylene-diimidazol-2,2'-diylidene) trication as efficient and selective receptor towards halogen anions: cooperative effect of Au... X and X... HC interactions Dalton Trans., 47, 935-945 (2018).
50. S. Rossi, A. Bisello, R. Cardena, L. Orian, S. Santi Benzodithiophene and benzotrithiophene as p cores for two- and three-blade propeller-shaped ferrocenyl-based conjugated systems Eur. J. Org. Chem., 40, 5966-5974 (2017).
46. M. Baron, C. Tubaro, M. L. C. Cairoli, L. Orian, S. Bogialli, M. Basato, M. M. Natile, C. Graiff Gold (III) Bis(di-N-heterocyclic carbene) square planar trication with axial ligand interactions with bromides from Ag/Br counteranion assemblies Organometallics, 36, 2285-2292 (2017).
39. A. Donoli, A. Bisello, R. Cardena, M. Crisma, L. Orian, S. Santi Charge transfer properties of benzo[b]thiophene ferrocenyl complexes Organometallics 34, 4451-4463 (2015).
32. L. Orian, L. P. Wolters, F.M. Bickelhaupt, In silico design of heteroaromatic half-sandwich Rh(I) catalysts for Acetylene [2+2+2] cyclotrimerization: Evidence of a reverse indenyl effect Chem. Eur. J. 19, 13337-13347 (2013). (with COVER)
30. L. Orian, M. Swart, F.M. Bickelhaupt, Indenyl effect due to metal slippage? Computational esploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization ChemPhysChem. 15, 219-228 (2014).
24. S. Santi, C. Durante, A. Donoli, A. Bisello, L. Orian, P. Ganis, A. Ceccon, F. Benetollo Intervalence Charge Transfer in Heterotrinuclear Fe-Rh-Cr Triads of the Polyaromatic Cyclopentadienyl-Indenyl Ligand Organometallics 29, 2046-2053 (2010).
23. S. Santi, C. Durante, A. Donoli, A. Bisello, L. Orian, A. Ceccon, L. Crociani, F. Benetollo, Mixed valence properties in ferrocenyl-based bimetallic FeCp-Indenyl-MLn complexes: the effect of the MLn group, Organometallics 22, 3319-3326 (2009).
22. S. Santi, L.Orian, A. Donoli, C. Durante, A. Bisello, M. Di Valentin, P. Ganis, F. Benetollo, A. Ceccon, Tunable electronic coupling in iron-chromium mixed-valence ions of methylated Cp-indene ligands J. Organometallic Chem. 693, 3797-3809 (2008).
20. L. Orian, W.-J. van Zeist, F. M. Bickelhaupt, Linkage isomerism of nitriles in rhodium half-sandwich metallacycles Organometallics 27, 4028-4030 (2008).
19. S. Santi, L. Orian, A. Donoli, A. Bisello, M. Scapinello, F. Benetollo, P. Ganis, A. Ceccon, Synthesis of the prototypical cyclic metallocene triad: mixed-valence properties of [Fe(Cp)3(trindenyl)] isomers Angew. Chemie Int. Ed. 47, 5331-5334 (2008); Angew. Chemie 120(29), 5411-5414 (2008)
18. S. Santi, L. Orian, A. Donoli, C. Durante, A. Bisello, P. Ganis, A. Ceccon, L. Crociani, F. Benetollo, Charge transfer through isomeric unsaturated hydrocarbons. Redox switchable optical properties and electronic structure of substituted indenes with a pendant ferrocenyl, Organometallics 26(24), 5867 (2007).
17. L. Orian, N. P. J. van Stralen, F. M. Bickelhaupt, Cyclotrimerization reactions catalyzed by Rh(I) half-sandwich complexes: a mechanistic Density Functional study Organometallics 26, 3816-3830 (2007).
16. L. Orian, A DFT investigation of the structural and electronic properties of Co(I) and Rh(I) half-sandwich complexes with heteroaromatic p ligands Rev. Roum. Chem. 52, 551-558 (2007).
15. VIP PAPER S. Santi, L. Orian, C. Durante, E. S. Bencze, A. Bisello, A. Donoli, A. Ceccon, F. Benetollo, L. Crociani, Metal-metal electronic coupling in syn and anti stereoisomers of(FeCp)2-, (RhL2)2- and (FeCp)(RhL2)2- as-indacene-diide mixed valence ions Chem. Eur. J. 13(28), 7933 (2007)
14. S. Santi, L. Orian, C. Durante, A. Bisello, F. Benetollo, L. Crociani, P. Ganis, A. Ceccon Tuning the electronic communication in heterobimetallic mixed-valence ions of(1-Ferrocenyl) and (2-Ferrocenyl)-Indenyl Rhodium isomers Chem. Eur. J. 13, 1955-1968 (2007).
13. L. Medei, L. Orian, O. V. Semeikin, M. G. Peterleitner, N. A. Ustynyuk, S. Santi, C. Durante, A. Ricci, C. Lo Sterzo, A Joint Experimental and Computational Study on the Electronic Communication in Diethynylaryl Bridged (h5-C5H5)Fe(h2-dppe) and (h5-C5H5)Fe(CO)2 Units, Eur. J. Inorg. Chem. 13 2582-2597 (2006).
12. S. Santi, A. Ceccon, A. Bisello, C. Durante, P. Ganis, L. Orian, F. Benetollo, L. Crociani, Designing Molecules for Metal-Metal Electronic Communication: Synthesis and Molecular Structure of the Couple of Heterobimetallic Isomers h6-(2-ferrocenyl)-indene]-Cr(CO)3 and h6-(3-ferrocenyl)-indene]-Cr(CO)3 Organometallics 24, 4691-4694 (2005).
11. L. Orian, P. Ganis, S. Santi, A. Ceccon, Molecular conformations and p-hydrogen bonds in anti and syn binuclear Rh(I) complexes of as-indacene-diide: a computational study J. Organometallic Chem. 690, 482-492 (2005).
10. L. Orian, A. Bisello, S. Santi, A. Ceccon, G. Saielli, 103Rh NMR chemical shifts of organometallic complexes: a combined experimental and Density Functional study Chem. Eur. J. 10, 4029-4040 (2004).
9. A. Ceccon, S. Santi, L. Orian, A. Bisello, Electronic communication in heterobinuclear organometallic complexes through unsaturated hydrocarbon bridges Coord. Chem. Rev. 248, 683-724 (2004).
Toxicology
130. G. S. Rieder, T. Duarte, C. P. Delgado, A. Rodighiero, P. A. Nogara, L. Orian, M. Aschner, C. L. Dalla Corte, J. B. T. Rocha Interplay between diphenyl diselenide and copper: impact on D. melanogaster survival, behavior, and biochemical parameters Comp. Biochem. Phys., Part C 281, 109899 (2024)
90. P.A. Nogara, A. Madabeni, M. Bortoli, J. B. T. Rocha, L. Orian Methylmercury can facilitate the formation of dehydroalanine in selenoenzymes: insight from DFT molecular modeling Chem. res. Tox. 34, 1655-1663 (2021).
86. A. Madabeni, M. Bortoli, P. A. Nogara, J. B. T. Rocha, L. Orian Effect of methylmercury binding on the peroxide reduction potential of cysteine and selenocysteine Inorg. Chem. 60, 4646-4656 (2021). (with COVER)
79. A. Madabeni, M. Dalla Tiezza, M. Bortoli, F. B. Omage, P. A. Nogara, J. B. T. Rocha, L. Orian Chalcogen-mercury bond formation and disruption in model Rabenstein's reactions: a computational analysis J. Comp. Chem. 41 (23), 2045-2054 (2020). (with COVER).
75. P. A. Nogara, L. Orian, J. B. T. Rocha The Se... S/N interactions as a possible mechanism of δ-aminolevulinic acid dehydratase enzyme inhibition by organoselenium compounds: a computational study Comp. Tox. 15, 100127 (2020).