More Recent Publications

  • DNAzymes at Work: A DFT Computationale Investigarion on the Mechanism of 9DB1. E. J. Mattion, A. Bottoni, M.  Calvaresi, JCIM, 2019, 59(4), 1547-1553
  • CNT-Catalyzed Oxidative Dehydrogenation of Ethylbenzene to Styrene: DFT Calculation Disclose the Pathways. T.D. Marforio, A Bottoni, F Zerbetto, M Calvaresi «ChemNanoMat»
  • A Stable and Biocompatible Monodispersion of C60 in Water by Peptides. Di Giosia, M.; Nicolini, F.; Ferrazzano, L.; Soldà, A.; Valle, F.; Cantelli, A.; Marforio, T. D.; Bottoni, A.; Zerbetto, F.; Montalti, M.; Rapino, S.; Tolomelli, A.; Calvaresi, M. Bioconjug. Chem. 2019
  • A Full QM Computational Study of the Catalytic Mechanism of α-1,4-Glucan Lyases. Lara Campesato, Tainah Dorina Marforio, Pietro Giacinto, Matteo Calvaresi, Andrea Bottoni, «CHEMPHYSCHEM», 2018, 19, pp. 1514 - 1521
  • Aromatic Bromination of N-Phenylacetamide Inside CNTs. Are CNTs Real Nanoreactors Controlling Regioselectivity and Kinetics? A QM/MM Investigation. Marforio, Tainah Dorina; Bottoni, Andrea; Giacinto, Pietro; Zerbetto, Francesco; Calvaresi, Matteo, «JOURNAL OF PHYSICAL CHEMISTRY. C», 2017, 121, pp. 27674 - 27682
  • Engineering the Fullerene-protein Interface by Computational Design: The Sum is More than its Parts. Trozzi, Francesco; Marforio, Tainah Dorina; Bottoni, Andrea; Zerbetto, Francesco; Calvaresi, Matteo, «ISRAEL JOURNAL OF CHEMISTRY», 2017, 57, pp. 547 - 552
  • The Reaction Pathway of Cellulose Pyrolysis to a Multifunctional Chiral Building Block: The Role of Water Unveiled by a DFT Computational Investigation. Marforio, Tainah Dorina; Bottoni, Andrea; Calvaresi, Matteo; Fabbri, Daniele; Giacinto, Pietro; Zerbetto, Francesco, «CHEMPHYSCHEM», 2016, 17, pp. 3948 - 3953
  • Computational Evidence for the Catalytic Mechanism of Tyrosylprotein Sulfotransferases: A Density Functional Theory InvestigationMarforio. T.D.; Giacinto, P.; Bottoni, A.; Calvaresi, M., , «BIOCHEMISTRY», 2015, 54, pp. 4404 - 4410