| Toward the Complete Prediction of the 1H and 13C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances A Bagno, F Rastrelli, G Saielli Chemistry–A European Journal 12 (21), 5514-5525, 2006 | 244 | 2006 |
| Effect of the chain length on the structure of ionic liquids: from spatial heterogeneity to ionic liquid crystals Y Ji, R Shi, Y Wang, G Saielli The Journal of Physical Chemistry B 117 (4), 1104-1109, 2013 | 180 | 2013 |
| Predicting 13C NMR spectra by DFT calculations A Bagno, F Rastrelli, G Saielli The Journal of Physical Chemistry A 107 (46), 9964-9973, 2003 | 166 | 2003 |
| Prediction of the 1H and 13C NMR Spectra of α-d-Glucose in Water by DFT Methods and MD Simulations A Bagno, F Rastrelli, G Saielli The Journal of Organic Chemistry 72 (19), 7373-7381, 2007 | 144 | 2007 |
| NMR techniques for the investigation of solvation phenomena and non-covalent interactions A Bagno, F Rastrelli, G Saielli Prog. Nucl. Magnet. Res. Spectr. 47, 41-93, 2005 | 143 | 2005 |
| Computational NMR spectroscopy: reversing the information flow A Bagno, G Saielli Theoretical Chemistry Accounts 117 (5), 603-619, 2007 | 134 | 2007 |
| Addressing the stereochemistry of complex organic molecules by density functional theory-NMR: Vannusal B in retrospective G Saielli, KC Nicolaou, A Ortiz, H Zhang, A Bagno Journal of the American Chemical Society 133 (15), 6072-6077, 2011 | 132 | 2011 |
| Relativistic DFT Calculation of 119Sn Chemical Shifts and Coupling Constants in Tin Compounds A Bagno, G Casella, G Saielli Journal of Chemical Theory and Computation 2 (1), 37-46, 2006 | 114 | 2006 |
| Mimicking enzymes: Cooperation between organic functional groups and metal ions in the cleavage of phosphate diesters M Livieri, F Mancin, G Saielli, J Chin, U Tonellato Chemistry–A European Journal 13 (8), 2246-2256, 2007 | 108 | 2007 |
| Addressing the stereochemistry of complex organic molecules by density functional theory‐NMR A Bagno, G Saielli Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (2), 228-240, 2015 | 88 | 2015 |
| Computer simulation of diffusion coefficients of the room-temperature ionic liquid [bmim][BF4]: Problems with classical simulation techniques A Bagno, F D'Amico, G Saielli Journal of molecular liquids 131, 17-23, 2007 | 85 | 2007 |
| Effect of asymmetric substitution on the mesomorphic behaviour of low-melting viologen salts of bis (trifluoromethanesulfonyl) amide V Causin, G Saielli Journal of Materials Chemistry 19 (48), 9153-9162, 2009 | 83 | 2009 |
| Computing the 1H NMR Spectrum of a Bulk Ionic Liquid from Snapshots of Car–Parrinello Molecular Dynamics Simulations A Bagno, F D'Amico, G Saielli ChemPhysChem 8 (6), 873-881, 2007 | 76 | 2007 |
| DFT Study of the NMR Properties of Xenon in Covalent Compounds and van der Waals Complexes—Implications for the Use of 129Xe as a Molecular Probe A Bagno, G Saielli Chemistry–A European Journal 9 (7), 1486-1495, 2003 | 65 | 2003 |
| Through‐Space Spin–Spin Coupling in van der Waals Dimers and CH/π Interacting Systems. An Ab Initio and DFT Study A Bagno, G Saielli, G Scorrano Chemistry–A European Journal 8 (9), 2047-2056, 2002 | 64 | 2002 |
| Viologen-based ionic liquid crystals: Induction of a smectic A phase by dimerisation G Casella, V Causin, F Rastrelli, G Saielli Physical Chemistry Chemical Physics 16 (11), 5048-5051, 2014 | 60 | 2014 |
| Insights on the isotropic-to-smectic a transition in ionic liquid crystals from coarse-grained molecular dynamics simulations: The role of microphase segregation G Saielli, A Bagno, Y Wang The Journal of Physical Chemistry B 119 (9), 3829-3836, 2015 | 59 | 2015 |
| Thermal behaviour and electrochemical properties of bis (trifluoromethanesulfonyl) amide and dodecatungstosilicate viologen dimers M Bonchio, M Carraro, G Casella, V Causin, F Rastrelli, G Saielli Physical Chemistry Chemical Physics 14 (8), 2710-2717, 2012 | 59 | 2012 |
| Can two molecules have the same NMR spectrum? Hexacyclinol revisited G Saielli, A Bagno Organic letters 11 (6), 1409-1412, 2009 | 58 | 2009 |
| DFT Calculation of 1J(119Sn,13C) and 2J(119Sn,1H) Coupling Constants in Di- and Trimethyltin(IV) Compounds G Casella, F Ferrante, G Saielli Inorganic chemistry 47 (11), 4796-4807, 2008 | 58 | 2008 |
Alessandro BagnoProfessor of Organic ChemistryVerified email at unipd.it
