Dr. Filippo Lipparini

PhD thesis (2013)

in the group of Prof. Benedetta Mennucci, University of Pisa
and of Prof. Vincenzo Barone, Scuola Normale Superiore, Pisa, Italy
project
Molecular properties in complex environments: towards a polarizable multiscale approach


 

Publications

 

  1. Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac−Coulomb Hamiltonian
    F. Lipparini, J. Gauss
    J. Chem Theory Comput., 12 (9), 4284-4295 (2016)
  2. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
    D. Loco, É. Polack, S. Caprasecca, L. Lagardère, F. Lipparini, J.-P. Piquemal, B. Mennucci
    J. Chem. Theory Comput., 12, 3654-3661 (2016)
  3. Perspective: Polarizable continuum solvation models for quantum-mechanical descriptions
    F. Lipparini, B. Mennucci
    J. Chem. Phys., 144, 160901 (2016)
  4. A new discretization for the Polarizable Continuum Model within the domain decomposi- tion paradigm
    B. Stamm, E. Cancès, F. Lipparini, Y. Maday
    J. Chem. Phys., 144, 054101 (2016)
  5. LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields
    E. G. Kratz, A. R. Walker, L. Lagardère, F. Lipparini, J.-P. Piquemal, G. A. Cisneros
    J. Comput. Chem., 37, 1019-1029 (2016)
  6. Scalable evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald
    L. Lagardère, F. Lipparini, É. Polack, B. Stamm, E. Cancès, M. Schnieders, P. Ren, Y. Maday,
    J.-P. Piquemal
    J. Chem Theory Comput., 11, 2589-2599 (2015)
  7. Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding
    S. Caprasecca, S. Jurinovich, L. Lagardère, B. Stamm, F. Lipparini
    J. Chem. Theory Comput., 11, 694-704 (2015)
  8. Polarizable Molecular Dynamics in a Polarizable Continuum Solvent
    F. Lipparini, L. Lagardère, C. Raynaud, B. Stamm, E. Cancès, B. Mennucci, M. Schnieders, P. Ren,
    Y. Maday, J.-P. Piquemal
    J. Chem. Theory Comput., 11, 623-634 (2015)
  9. Quantum, classical and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy
    F. Lipparini, G. Scalmani, L. Lagardère, B. Stamm, E. Cancès, Y. Maday, J.-P. Piquemal, M. J. Frisch,
    B. Mennucci
    J. Chem. Phys., 141, 184108 (2014)
  10. Scalable evaluation of the polarization energy and associated forces in polarizable molec-ular dynamics: I. towards massively parallel direct space computations.
    F. Lipparini, L. Lagardère, B. Stamm, E. Cancès, M. Schnieders, P. Ren, Y. Maday, J.-P. Piquemal
    J. Chem. Theory Comput., 10, 1638-1651 (2014)
  11. Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach.
    F. Lipparini, L. Lagardère, G. Scalmani, B. Stamm, E. Cancès, Y. Maday, J.-P. Piquemal, M. J. Frisch,
    B. Mennucci
    J. Phys. Chem. Lett., 5, 953-958 (2014)
  12. Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives.
    F. Lipparini, B. Stamm, E. Cancès, Y. Maday, B. Mennucci
    J. Chem. Theory Comput., 9, 3637-3648 (2013)
  13. A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications.
    F. Lipparini, C. Cappelli, V. Barone
    J. Chem. Phys., 138, 234108 (2013)
  14. Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model.
    M. Caricato, F. Lipparini, G. Scalmani, C. Cappelli, V. Barone
    J. Chem. Theory Comput., 9, 3035-3042 (2013)
  15. The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?
    F. Lipparini, F. Egidi, C. Cappelli, V. Barone
    J. Chem. Theory Comput., 9, 1880-1884 (2013)
  16. Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian.
    F. Lipparini, C. Cappelli, G. Scalmani, N. De Mitri, V. Barone
    J. Chem. Theory Comput., 8, 4270-4278 (2012)
  17. Linear response theory and electronic transition energies for a fully polarizable QM-Classical Hamiltonian.
    F. Lipparini, C. Cappelli, V. Barone
    J. Chem. Theory Comput., 8, 4152-4165 (2012)
  18. Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase.
    C. Cappelli, J. Bloino, F. Lipparini, V. Barone
    J. Phys. Chem. Lett., 3, 1766-1773 (2012)
  19. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.
    V. Barone, A. Baiardi, J. Bloino, C. Cappelli, F. Lipparini
    Phys. Chem. Chem. Phys., 14, 12404-12422 (2012)
  20. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.
    F. Lipparini, V. Barone
    J. Chem. Theory Comput., 7, 3711-3724 (2011)
  21. Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects.
    C. Cappelli, F. Lipparini, J. Bloino, V. Barone
    J. Chem. Phys., 135, 104505 (2011)
  22. Self Consistent Field and Polarizable Continuum Model: A new strategy of solution for the coupled equations.
    F. Lipparini, G. Scalmani, B. Mennucci, M. J. Frisch
    J. Chem. Theory Comput., 7, 610-617 (2011)
  23. A fully automated implementation of VPT2 Infrared intensities.
    V. Barone, J. Bloino, C.A. Guido, F. Lipparini
    Chem. Phys. Lett., 496, 157-161 (2010)
  24. A variational formulation of the Polarizable Continuum Model.
    F. Lipparini, G. Scalmani, B. Mennucci, E. Cancès, M. Caricato, M. J. Frisch
    J. Chem. Phys., 133, 014106 (2010)
  25. Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density.
    F. Lipparini, G. Scalmani and B. Mennucci
    Phys. Chem. Chem. Phys., 11, 11617-11623 (2009)
  26. Embedding effcts on charge-transport parameters in molecular organic materials.
    F. Lipparini and B. Mennucci
    J. Chem. Phys., 127, 144706 (2007)