2011-2012

2012

  1. B. Mennucci, Polarizable Continuum Model, WIREs Comput. Mol. Sci., 2 (2012) 386.
  2. A. Biancardi, R. Cammi, C. Cappelli, B. Mennucci and J. Tomasi, Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models, Theoret. Chem. Acc., 131 (2012) 1157.
  3. D. Jacquemin, A. Planchat, C. Adamo, B. Mennucci, A balanced TD-DFT assessment of functionals for optical 0-0 transitions in solvated dyes, J. Chem. Theory Comp. 8 (2012) 2372
  4. A. Marini, B. Zupancic, V. Domenici, B. Mennucci, B. Zalar, C.A. Veracini, A Photosensitive Liquid Crystal studied by 14N NMR, 2H NMR and DFT calculations, Chem. Phys. Chem., 13 (2012) 3958
  5. S. Jurinovich, I. Degano, B. Mennucci, A Strategy for the Study of the Interactions Between Metal-Dyes and Proteins with QM/MM approaches: the Case of Iron-Gall Dye, J. Phys. Chem. B 116 (2012) 13344.
  6. R. Cammi, C. Cappelli, B. Mennucci, J. Tomasi, Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: methodology and diborane as a test case, J. Chem. Phys., 137 (2012) 15411
  7. S. Caprasecca, C. Curutchet, B. Mennucci, Toward a unified modeling of envi- ronment and bridge-mediated contributions to electronic energy transfer: a fully polarizable QM/MM/PCM approach, J. Chem. Theor. Comput., 8 (2012) 4462

2011

  1. B. Mennucci, C. Cappelli, R. Cammi, J. Tomasi, Modeling Solvent Effects on Chiroptical Properties , Chirality, 23 (2011) 717.
  2. D. Jacquemin, B. Mennucci, C. Adamo, Excited-state calculations with TDDFT: from benchmarks to simulations in complex environments, (Perspective) Phys. Chem. Chem. Phys., 13 (2011) 16987.
  3. A. V. Marenich, C. J. Cramer, D. G. Truhlar, C. A. Guido, B. Mennucci, G. Scalmani, M. J. Frisch, Practical computation of electronic excitation in solution: vertical excitation model, Chem. Sci., 2 (2011) 2143.
  4. S. Caprasecca, C. Curutchet, B. Mennucci, Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad, Photochem. Photobio. Sci., 10 (2011) 1602.
  5. C. Curutchet, J. Kongsted, A. Munoz-Losa, H. Hossein-Nejad, G. D. Scholes, B. Mennucci, Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein, J. Am. Chem. Soc., 133 (2011) 3078.
  6. B. Mennucci, C. Curutchet, The role of the environment in electronic energy transfer: a molecular modeling perspective, (Perspective) Phys. Chem. Chem. Phys., 13 (2011) 11538.
  7. A. Sanchez-Gonzalez, S. Corni, B. Mennucci, Surface-Enhanced Fluorescence within a Metal Nanoparticle Array: The Role of Solvent and Plasmon Couplings, J. Phys. Chem. C, 115 (2011) 5450.
  8. F. Lipparini, G. Scalmani, B. Mennucci, M.J. Frisch, Self Consistent Field and Polarizable Continuum Model: a new strategy of solution for the coupled equations, J. Chem. Theor. Comput., 7 (2011) 610.
  9. A. Biancardi, T. Biver, A. Marini, B. Mennucci, F. Secco, Thiazole orange asa light-switch probe: a combined quantum-mechanical and spectroscopic study, Phys. Chem. Chem. Phys., 13 (2011) 12595.
  10. G. Parisio, A. Marini, A. Biancardi, A. Ferrarini, B. Mennucci, Polarity-Sensitive Fluorescent Probes in Lipid Bilayers: Bridging Spectroscopic Behavior and Microenvironment Properties, J. Phys. Chem. B, 115 (2011) 9980
  11. A. Marini, S. Macchi, S. Jurinovich, D. Catalano, B. Mennucci, Integrated NMR and Computational Study of PushPull NLO Probes: Interplay of Solvent and Structural Effects, J. Phys. Chem. A, 115 (2011) 10035
  12. K. Aidas, K. V. Mikkelsen, B. Mennucci, J. Kongsted, Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution as studied by QM/MM and PCM approaches, Int. J. Quantum Chem., 111, (2011) 1511
  13. A. L. Speelman, A. Munoz-Losa, K. L. Hinkle, D. B. VanBeek, B. Mennucci, B. P. Krueger, Using Molecular Dynamics and Quantum Mechanics Calculations To Model Fluorescence Observables, J. Phys. Chem. A, 115 (2011) 3997.
  14. J. Seltmann, A. Marini, B. Mennucci, S. Dey, S. Kumar, M. Lehmann, Nonsymmetric bent-core liquid crystals based on a 1,3,4-thiadiazole core unit and their nematic mesomorphism, Chem. Mat., 23 (2011) 2630.
  15. M. Geppi, A. Marini, B. Mennucci, P. Kula, A. Spadlo, W. Kuczynski, S. Urban, Determination of Order Parameters in Laterally Fluorosubstituted Terphenyls by 19F-NMR,Optical and Dielectric Anisotropies, Mol. Cryst. Liq. Cryst., 541 (2011) 104.
  16. E. Arunan, G. R. Desiraju, R.A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D.C. Clary, R.H. Crabtree, J.J. Dannenberg, P. Hobza, H.G. Kjaergaard, A.C. Legon, B. Mennucci, D.J. Nesbitt, Definition of the hydrogen bond (IUPAC Recommendations 2011), Pure Appl. Chem., 83 (2011) 1637.
  17. E. Arunan, G. R. Desiraju, R.A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D.C. Clary, R.H. Crabtree, J.J. Dannenberg, P. Hobza, H.G. Kjaergaard, A.C. Legon, B. Mennucci, D.J. Nesbitt, Defining the hydrogen bond: An account (IUPAC Technical Report), Pure Appl. Chem., 83 (2011) 1619
  18. E. Carignani, S. Borsacchi, A. Marini, B. Mennucci, M. Geppi 13C Chemical Shielding Tensors: A Combined Solid-State NMR and DFT Study of the Role of Small-Amplitude Motions, J. Phys. Chem. C, 115 (2011) 25023.