Selected Publications

• Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo 4,3-d pyrimidine he...
  M. Chawla, A. Poater, R. Oliva, L. Cavallo
  DOI: 10.1039/c6cp03268k, (2016)
• Selective Reduction of CO2 to CH4 by Tandem Hydrosilylation with Mixed Al/B Catalysts
  J. Chen, L. Falivene, L. Caporaso, L. Cavallo, E.Y.-X. Chen,
  J. Am. Chem. Soc. 138, 5321-5333, (2016)
• Proton-Transfer Polymerization by N-Heterocyclic Carbenes: Monomer and Catalyst Scopes and Mechanism for Converting...
  M. Hong, X. Tang, L. Falivene, L. Caporaso, L. Cavallo and E. Y.-X. Chen
  J. Am. Chem. Soc., 2016, 138 (6), 2021-2035, (2016)
• Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods
  Y. Minenkov, E. Chermak, L. Cavallo
  J. Chem. Theory Comput., 2016, 12 (4), 1542-1560, (2016)
• Theoretical Characterization of the H-Bonding and Stacking Potential of Two Nonstandard Nucleobases Expanding the G...
  M. Chawla, R. Credendino, E. Chermak, R. Oliva, L. Cavallo
  J. Phys. Chem. B, 2016, 120 (9), 2216-2224, (2016)
• How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
  S. V. C. Vummaleti G. Talarico S. P. Nolan, L. Cavallo and A. Poater
  Org. Chem. Front., 3, 19-23, (2016)
• Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]
  F. Turias, M. Solà, L. Falivene, L. Cavallo, A. Poater
  Structural Chemistry February  Volume 27, Issue 1, 409-417, (2016)
• Accuracy of DLPNO−CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes
  Y. Minenkov , E. Chermak , L. Cavallo
  J. Chem. Theo. Comp., in press, (2015)
• Structural and Energetic Impact of Non-Natural 7-Deaza-8-Azaadenine and its 7-Substituted Derivatives on H-Bonding ...
  M. Chawla, R. Credendino, R. Oliva and L. Cavallo
  J. Phys. Chem. B, 119 (41), 12982-12989, (2015)
• Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site
  M. Chawla, R. Credendino, A. Poater, R. Oliva, L. Cavallo
  J. Am. Chem. Soc., 137 (1), 299-306, (2015)