All Stories

  1. Telling the Spin state by NMR

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Professor Alessandro Bagno

  2. Computational19F NMR. 2. Organic compounds

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor Alessandro Bagno, Dr Giacomo Saielli

  3. Electronic and EPR spectra of the species involved in [W10O32]4− photocatalysis. A relativistic DFT investigation

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Alessandro Bagno

  4. Spectroscopic signatures of the carbon buckyonions C60@C180 and C60@C240: a dispersion-corrected DFT study

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Giacomo Saielli, Professor Alessandro Bagno

  5. Understanding the Extraordinary Deshielding of 129Xe in a Permetallated Cryptophane by Relativistic DFT

    Article • Chemistry - A European Journal, May 2012, Wiley

    Professor Alessandro Bagno, Dr Giacomo Saielli

  6. Computational 19F NMR. 1. General features

    Article • Theoretical Chemistry Accounts, February 2012, Springer Science + Business Media

    Dr Giacomo Saielli, Professor Alessandro Bagno

  7. Predicting the UV spectrum of polyoxometalates by TD‐DFT

    Article • Journal of Computational Chemistry, July 2011, Wiley

    Professor Alessandro Bagno

  8. Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane σ-complexes: insights on C–H bond activation

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Alessandro Bagno, Dr Giacomo Saielli

  9. Computing the NMR spectra of the sponge metabolite arsenicin A: when simple becomes difficult

    Article • Journal of Physical Organic Chemistry, October 2010, Wiley

    Professor Alessandro Bagno

  10. Predicting the 1H and 13C NMR spectra of paramagnetic Ru(III) complexes by DFT

    Article • Magnetic Resonance in Chemistry, September 2010, Wiley

    Professor Alessandro Bagno

  11. NMR Spectra of Terminal Oxo Gold and Platinum Complexes: Relativistic DFT Predictions

    Article • Angewandte Chemie, January 2010, Wiley

    Professor Alessandro Bagno

  12. NMR Spectra of Terminal Oxo Gold and Platinum Complexes: Relativistic DFT Predictions

    Article • Angewandte Chemie International Edition, January 2010, Wiley

    Professor Alessandro Bagno

  13. Preferential solvation of glucose and talose in water–acetonitrile mixtures: a molecular dynamics simulation study

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Giacomo Saielli, Professor Alessandro Bagno

  14. Predicting the NMR Spectra of Paramagnetic Molecules by DFT: Application to Organic Free Radicals and Transition‐Metal Complexes

    Article • Chemistry - A European Journal, August 2009, Wiley

    Professor Alessandro Bagno

  15. NMR quantification of trace components in complex matrices by band‐selective excitation with adiabatic pulses

    Article • Magnetic Resonance in Chemistry, June 2009, Wiley

    Professor Alessandro Bagno

  16. Can Two Molecules Have the Same NMR Spectrum? Hexacyclinol Revisited

    Article • Organic Letters, February 2009, American Chemical Society (ACS)

    Dr Giacomo Saielli, Professor Alessandro Bagno

  17. Computational NMR Spectroscopy of Organoarsenicals and the Natural Polyarsenic Compound Arsenicin A

    Article • Chemistry - A European Journal, November 2008, Wiley

    Dr Giacomo Saielli, Professor Alessandro Bagno, Professor Ines -- Mancini

  18. Metal-Mediated J Coupling in DNA Base Pairs:  Relativistic DFT Predictions

    Article • Journal of the American Chemical Society, August 2007, American Chemical Society (ACS)

    Professor Alessandro Bagno, Dr Giacomo Saielli

  19. Computational NMR spectroscopy: reversing the information flow

    Article • Theoretical Chemistry Accounts, December 2006, Springer Science + Business Media

    Dr Giacomo Saielli, Professor Alessandro Bagno

  20. Computational Modeling of Polyoxotungstates by Relativistic DFT Calculations of 183W NMR Chemical Shifts

    Article • Chemistry - A European Journal, November 2006, Wiley

    Professor Alessandro Bagno

  21. Computing the NMR Spectrum of a Bulk Ionic Liquid Phase by QM/MM Methods

    Article • The Journal of Physical Chemistry B, November 2006, American Chemical Society (ACS)

    Professor Alessandro Bagno, Dr Giacomo Saielli

  22. Toward the Complete Prediction of the 1H and 13C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

    Article • Chemistry - A European Journal, July 2006, Wiley

    Professor Alessandro Bagno, Dr Giacomo Saielli

  23. Relativistic DFT Calculation of 119Sn Chemical Shifts and Coupling Constants in Tin Compounds

    Article • Journal of Chemical Theory and Computation, November 2005, American Chemical Society (ACS)

    Dr Giacomo Saielli, Professor Alessandro Bagno

  24. NMR techniques for the investigation of solvation phenomena and non-covalent interactions

    Article • Progress in Nuclear Magnetic Resonance Spectroscopy, October 2005, Elsevier

    Professor Alessandro Bagno, Dr Giacomo Saielli

  25. Vicinal Tungsten–Tungsten Coupling Constants in Polyoxotungstates: DFT Calculations Challenge an Empirical Rule

    Article • Angewandte Chemie, March 2005, Wiley

    Professor Alessandro Bagno

  26. Detecting intermolecular NOEs by means of a novel DPFGSE pulse sequence. Application to the solvation of carbohydrates in binary mixtures

    Article • Journal of Magnetic Resonance, March 2004, Elsevier

    Professor Alessandro Bagno

  27. Relativistic DFT Calculations of Polyoxotungstate 183W NMR Spectra: Insight into their Solution Structure

    Article • ChemPhysChem, May 2003, Wiley

    Professor Alessandro Bagno

  28. DFT Calculations of 99Ru Chemical Shifts with All-Electron and Effective Core Potential Basis Sets

    Article • European Journal of Inorganic Chemistry, June 2002, Wiley

    Professor Alessandro Bagno

  29. Through-Space Spin–Spin Coupling in van der Waals Dimers and CH/π Interacting Systems. An Ab Initio and DFT Study

    Article • Chemistry - A European Journal, May 2002, Wiley

    Professor Alessandro Bagno, Dr Giacomo Saielli

  30. DFT Calculation of Intermolecular Nuclear Spin-Spin Coupling in van der Waals Dimers

    Article • Angewandte Chemie, July 2001, Wiley

    Professor Alessandro Bagno, Dr Giacomo Saielli

  31. Complete Prediction of the 1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin–Spin Coupling Constants

    Article • Chemistry - A European Journal, April 2001, Wiley

    Professor Alessandro Bagno

  32. Quantum Chemical Modeling of Through-Hydrogen Bond Spin-Spin Coupling in Amides and Ubiquitin

    Article • Chemistry - A European Journal, August 2000, Wiley

    Professor Alessandro Bagno

  33. Detecting Hydrogen Bonding by NMR Relaxation of the Acceptor Nuclei

    Article • Chemistry - A European Journal, August 2000, Wiley

    Professor Alessandro Bagno, Professor Enzo Menna

  34. Detecting Hydrogen Bonding by NMR Relaxation of the Acceptor Nuclei

    Article • Chemistry - A European Journal, August 2000, Wiley

    Professor Alessandro Bagno, Professor Enzo Menna

  35. Selectivity in Proton Transfer, Hydrogen Bonding, and Solvation

    Article • Accounts of Chemical Research, June 2000, American Chemical Society (ACS)

    Professor Alessandro Bagno