| 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 | 234 | 2006 |
| Predicting 13C NMR spectra by DFT calculations A Bagno, F Rastrelli, G Saielli The Journal of Physical Chemistry A 107 (46), 9964-9973, 2003 | 155 | 2003 |
| Unraveling the key features of the reactive state of decatungstate anion in hydrogen atom transfer (HAT) photocatalysis VD Waele, O Poizat, M Fagnoni, A Bagno, D Ravelli ACS Catalysis 6 (10), 7174-7182, 2016 | 147 | 2016 |
| NMR techniques for the investigation of solvation phenomena and non-covalent interactions A Bagno, F Rastrelli, G Saielli Progress in Nuclear Magnetic Resonance Spectroscopy 47, 41-93, 2005 | 135 | 2005 |
| 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 | 128 | 2011 |
| Predicting the NMR Spectra of Paramagnetic Molecules by DFT: Application to Organic Free Radicals and TransitionMetal Complexes F Rastrelli, A Bagno Chemistry–A European Journal 15 (32), 7990-8004, 2009 | 128 | 2009 |
| 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 | 128 | 2007 |
| Computational NMR spectroscopy: reversing the information flow A Bagno, G Saielli Theoretical Chemistry Accounts 117 (5), 603-619, 2007 | 127 | 2007 |
| Complete Prediction of the 1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin–Spin Coupling Constants A Bagno Chemistry–A European Journal: A European Journal 7 (8), 1652-1661, 2001 | 125 | 2001 |
| Modeling NMR parameters by DFT methods as an aid to the conformational analysis of cis-fused 7a (8a)-methyl octa (hexa) hydrocyclopenta [d][1, 3] oxazines and [3, 1] benzoxazines P Tähtinen, A Bagno, KD Klika, K Pihlaja Journal of the American Chemical Society 125 (15), 4609-4618, 2003 | 122 | 2003 |
| Site of ionization of hydroxamic acids probed by heteronuclear NMR relaxation rate and NOE measurements. An experimental and theoretical study A Bagno, C Comuzzi, G Scorrano Journal of the American Chemical Society 116 (3), 916-924, 1994 | 116 | 1994 |
| Stability and solvation of organic cations A Bagno, G Scorrano, RAM O’Ferrall Reviews of chemical intermediates 7, 313-352, 1987 | 109 | 1987 |
| 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 | 105 | 2006 |
| Photooxidation in water by new hybrid molecular photocatalysts integrating an organic sensitizer with a polyoxometalate core M Bonchio, M Carraro, G Scorrano, A Bagno Advanced Synthesis & Catalysis 346 (6), 648-654, 2004 | 101 | 2004 |
| The effect of the anion on the physical properties of trihalide-based N, N-dialkylimidazolium ionic liquids A Bagno, C Butts, C Chiappe, F D'Amico, JCD Lord, D Pieraccini, ... Organic & biomolecular chemistry 3 (9), 1624-1630, 2005 | 94 | 2005 |
| Acid-base properties of organic solvents A Bagno, G Scorrano Journal of the American Chemical Society 110 (14), 4577-4582, 1988 | 90 | 1988 |
| 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 | 83 | 2007 |
| Site of Ionization of Polyfunctional Bases and Acids. 1. Ab Initio Proton Affinities A Bagno, G Scorrano The Journal of Physical Chemistry 100 (5), 1536-1544, 1996 | 79 | 1996 |
| Asymmetric tetraprotonation of gamma-[(SiO4) W10O32] 8-triggers a catalytic epoxidation reaction: perspectives in the assignment of the active catalyst. A Sartorel, M Carraro, A Bagno, G Scorrano, M Bonchio Angewandte Chemie (International ed. in English) 46 (18), 3255-3258, 2007 | 78 | 2007 |
| Addressing the stereochemistry of complex organic molecules by density functional theoryNMR A Bagno, G Saielli Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (2), 228-240, 2015 | 74 | 2015 |
