Research Topics
| Giacomo SaielliSummaryAffiliation: University of Padova Country: Italy Publications
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Detail Information
Publications
Thermal behaviour and electrochemical properties of bis(trifluoromethanesulfonyl)amide and dodecatungstosilicate viologen dimersMarcella Bonchio
Istituto per la Tecnologia delle Membrane del CNR, Unità di Padova, Via Marzolo, 1 35131, Padova, Italy
Phys Chem Chem Phys 14:2710-7. 2012..The spin-pairing of the viologen radical cations formed at each end of the dimer is responsible for the observed redox trend. Insights on the structure of the spin-paired dimer have been obtained by DFT calculations...- Preferential solvation of glucose and talose in water-acetonitrile mixtures: a molecular dynamics simulation studyGiacomo Saielli
Istituto per la Tecnologia delle Membrane del CNR, Sezione di Padova, Via Marzolo, 1 35131, Padova, Italy
Phys Chem Chem Phys 12:2981-8. 2010..This, in turn, causes a stronger intermolecular NOE of the alkyl sugar protons with water than with acetonitrile... - Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods: application to natural substancesAlessandro Bagno
Dipartimento di Scienze Chimiche, Universita di Padova, Padua, Italy
Chemistry 12:5514-25. 2006..The origin of the remaining discrepancies is attributed to the incomplete modeling of conformational and specific solvent effects... - Metal-mediated J coupling in DNA base pairs: relativistic DFT predictionsAlessandro Bagno
Department of Chemistry, University of Padova, and CNR Institute on Membrane Technology, Padova Section, Via Marzolo, 1-35131 Padova, Italy
J Am Chem Soc 129:11360-1. 2007 - Addressing the stereochemistry of complex organic molecules by density functional theory-NMR: vannusal B in retrospectiveGiacomo Saielli
Istituto per la Tecnologia delle Membrane del CNR, Unità di Padova, Via Marzolo 1, 35131 Padova, Italy
J Am Chem Soc 133:6072-7. 2011.... - Can two molecules have the same NMR spectrum? Hexacyclinol revisitedGiacomo Saielli
Istituto CNR per la Tecnologia delle Membrane, Sezione di Padova, Via Marzolo 1, 35131 Padova, Italy
Org Lett 11:1409-12. 2009..Despite a remarkable similarity of functional groups present, the two calculated spectra differ in many features related both to chemical shifts and connectivities... - Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane ?-complexes: insights on C-H bond activationAlessandro Bagno
Dipartimento di Scienze Chimiche dell Università di Padova, Via Marzolo, 1 35131 Padova, Italy
Phys Chem Chem Phys 13:4285-91. 2011..Although the structure of the intermediates and TSs for the Rh and Ir complexes is rather similar, subtle differences in the energetics are responsible of the different catalytic activity of the two complexes... - Aggregation behavior of octyl viologen di[bis(trifluoromethanesulfonyl)amide] in nonpolar solventsEster Marotta
, Via Marzolo, 1 35131 Padova, Italy
J Phys Chem B 112:16566-74. 2008..It is suggested that the structure of the large aggregates mimics the thermotropic smectic phase that this system exhibits near room temperature... - Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphateAlessandro Bagno
Dipartimento di Scienze Chimiche, Universita di Padova, Via Marzolo, 1 35131 Padova, Italy
Magn Reson Chem 46:518-24. 2008..This study confirms that the (1)H and (13)C spectra of polar, flexible molecules in aqueous solution can be predicted with a high level of accuracy, comparable to that obtained for less complex systems... - Solvation of tetraalkylammonium chlorides in acetonitrile-water mixtures: mass spectrometry and molecular dynamics simulationsGiacomo Saielli
Istituto per la Tecnologia delle Membrane del CNR, Sezione di Padova, Via Marzolo, 1 I35131, Padova, Italy
Chemphyschem 6:1307-15. 2005....