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LAURA ORIAN

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Position

Professoressa Associata

Structure

Dipartimento di Scienze Chimiche - DiSC

Address

VIA VENEZIA, 1 - PADOVA

Telephone

0498275140

E-mail

laura.orian@unipd.it

L.O. graduated with the highest score and cum laude and obtained her PhD in Chemistry (1997-2001) at the University of Padova, in the Theoretical Chemistry group unders the supervision of the late Prof. P.L Nordio and Prof. G. J. Moro. In 1997, she also obtained the Habilitation as Chemist.

Since 2006, L.O. was employed as Researcher and Aggregate Professor of Physical Chemistry at the Dep. of Chemical Sciences (DiSC) in Padova, and in 2016 she was appointed Associate Professor of Physical Chemistry at DiSC. More recently, L.O. obtained the National Scientific Habilitation as Full Professor in the disciplinary area 03-A2 / Models and methodologies for chemical sciences (5/4/2018).

At the early stages of her carreer, L.O. had several post doc contracts and worked as reseacrher at Universidade Nova de Lisboa Dep. Materials Science (Portugal) in the group of Prof. A. F. Martins (2001), at the Katholieke Universiteit of Leuven Dep. of Applied Rheology (Belgium) in the group of Prof. P. Moldenaers (2002) and at the University of Padova Dep. of Physical Chemistry (currently DiSC since 2004) in the group of Prof. A. Ceccon.

Since 2006, L.O. has been visiting scientist (with almost yearly frequency) of the Theoretical Chemistry Group of Vrije Universiteit of Amsterdam (The Netherlands) and has strong collaboration with Prof. F.M. Bickephaupt and Prof. C. Fonseca Guerra.

L.O. has (co)authored more than 130 scientific peer reviewed papers published in international indexed journals. L.O. is referee for numerous journals of theoretical-computational papers of important international editorial groups, such as ACS, Elsevier, MDPI, RSC and Wiley. L.O. was invited at conferences and institutions to give lectures, among which Lisbon (2000), Amsterdam (2007), Bologna (2008), Amsterdam (2012), FemEx conference at Putten (The Netherlands,2017), HBOND2019 conference (Amsterdam, 2019), ICCST15 (Florianopolis, 2022).

L.O. has been P.I of Progetto Giovani (2004) and two Progetti di Ateneo (2012 and 2018) funded by University of Padova and P.I. of five projects funded in the framework of the European programs of High Performance Computing (HPC, HPC2 and HPC3) developed at Vrjie Universiteit of Amsterdam and the national Dutch supercomputing centre SurfSARA (2006-2019).
L.O. has been coordinator of Piano Lauree Scientifiche CHIMICA at the University of Padova since 2015.
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Notices

Office hours

  • Tuesday from 9:30 to 10:30
    at Nel proprio studio presso il Dipartimento di Scienze Chimiche, Via Marzolo 1
    Si richiede di concordare l'appuntamento tramite e-mail.

Teachings

Publications

Selected publications

1) 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

2) 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).

3) 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).

4) 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).

5) 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)

6) 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).

7) 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).

8) 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).


9) 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).

10) 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., PCCP, 15, 12971-12976 (2013)

11) 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)3trindenyl isomers, Angew. Chemie Int. Ed, 47, 5331 (2008); Angew. Chemie 120(29), 5411 (2008)

12) 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(15), 3816 (2007).

13) L. Orian, A. Bisello, S. Santi, A. Ceccon, G. Saielli, 103Rh NMR chemical shifts of organometallic complexes: a combined experimental and a Density Functional study, Chemistry: A European Journal, 10, 4029 (2004).

Research Area

1997-2002: Theoretical models of complex fluids (liquid crystals and liquid crystal polymers) through the numerical implementation of mesoscopic methods (modified hydrodynamic equations); rheological and magnetorheological properties of liquid crystals.

2002-2009: In silico investigation of the molecular and electronic structure of homo and hetero polymetallic systems containing Rh, Fe, Ir, Ru, Mn and Cr, for application as logical switches, redox activated catalysts, molecular wire units.

2004-2009: In silico investigation of homo and hetero polymetallic ionic mixed-valence systems containing Rh, Fe, Ir, Ru, Mn and Cr; interpretation of observables measured in the near IR to quantify metal metal cooperative effects.

2006- : In silico investigation of the catalytic activity of half-sandwich Rh(I) complexes in model reactions, i.e. [2+2+2] cycloadditions of unsaturated molecules (alkynes, nitriles, ..) to aromatic cyclic compounds (benzene, pyridine, ..) aiming at a rational design of novel catalysts.

2009- : In silico investigation of the enzymatic activity of proteins, among which [Ni,Fe] hydrogenases and glutathuone peroxidases.

2009- : Non linear optical properties (TPA) of ferrocene and its derivatives; DFT and TDDFT analyses of absorption spectra.

2012- : Quantum mechanical calculations (DFT and ab initio) applied to natural and artificial photosynthetic systems; analyses of magnetic spectroscopy observables.

2015- : Design of bioinspired catalysts; computational analysis of small organochalcogenides to assess their antioxidant properties; machine-learning based design of novel antioxidants.

2019- : In silico toxicology; toxifying mechanisms of methylmercury.

2020- : In silico design of SARS CoV 2 inhibitors.