Publications

2018:

Caprasecca, S.; Cupellini, L.; Jurinovich, S.; Loco, D.; Lipparini, F.; Mennucci, B. A Polarizable QM / MM Description of Environment Effects on NMR Shieldings : From Solvated Molecules to Pigment – Protein Complexes. Theor. Chem. Acc. 2018, 137 (6), 1–9.

Stamm, B.; Lagardère, L.; Scalmani, G.; Gatto, P.; Cancès, E.; Piquemal, J.; Maday, Y.; Mennucci, B.; Lipparini, F. How to Make Continuum Solvation Incredibly Fast in a Few Simple Steps : A Practical Guide to the Domain Decomposition Paradigm for the Conductor-like Screening Model. Int. J. Quantum Chem. 2018, No. March, 1–15.

Lagardère, L.; Jolly, L.-H.; Lipparini, F.; Aviat, F.; Stamm, B.; Jing, Z. F.; Harger, M.; Torabifard, H.; Cisneros, G. A.; Schnieders, M. J.; et al. Tinker-HP: A Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields. Chem. Sci. 2018, 9 (4), 956–972.

2016-2017

Gatto, P.; Lipparini, F.; Stamm, B. Computation of Forces Arising from the Polarizable Continuum Model within the Domain-Decomposition Paradigm. J. Chem. Phys. 2017, 147 (22), 224108.

Loco, D.; Lagardère, L.; Caprasecca, S.; Lipparini, F.; Mennucci, B.; Piquemal, J.-P. Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding. J. Chem. Theory Comput. 2017, 13 (9), 4025–4033.

Eriksen, J. J.; Lipparini, F.; Gauss, J. Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit. J. Phys. Chem. Lett. 2017, 8 (18), 4633–4639.

Lipparini, F.; Kirsch, T.; Köhn, A.; Gauss, J. Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium. J. Chem. Theory Comput. 2017, 13 (7), 3171–3184.

Donati, G.; Wildman, A.; Caprasecca, S.; Lingerfelt, D. B.; Lipparini, F.; Mennucci, B.; Li, X. Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field. J. Phys. Chem. Lett. 2017, 8 (21), 5283–5289.

Stamm, B.; Cancès, E.; Lipparini, F.; Maday, Y. A New Discretization for the Polarizable Continuum Model within the Domain Decomposition Paradigm. J. Chem. Phys. 2016, 144 (5).

Lipparini, F.; Gauss, J. Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-Free Dirac-Coulomb Hamiltonian. J. Chem. Theory Comput. 2016, 12 (9), 4284–4295.

Lipparini, F.; Mennucci, B. Perspective: Polarizable Continuum Models for Quantum-Mechanical Descriptions. J. Chem. Phys. 2016, 144 (16).

Kratz, E. G.; Walker, A. R.; Lagardère, L.; Lipparini, F.; Piquemal, J.-P.; Andrés Cisneros, G. LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields. J. Comput. Chem. 2016, 37 (11), 1019–1029.

Loco, D.; Polack, E.; Caprasecca, S.; Lagardère, L.; Lipparini, F.; Piquemal, J.-P.; Mennucci, B. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations. J. Chem. Theory Comput. 2016, 12 (8), 3654–3661.

2014-2015

Lagardère, L.; Lipparini, F.; Polack, É.; Stamm, B.; Cancès, É.; Schnieders, M.; Ren, P.; Maday, Y.; Piquemal, J. P. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald. J. Chem. Theory Comput. 2015, 11 (6), 2589–2599.

Lipparini, F.; Lagardère, L.; Raynaud, C.; Stamm, B.; Cancès, E.; Mennucci, B.; Schnieders, M.; Ren, P.; Maday, Y.; Piquemal, J.-P. Polarizable Molecular Dynamics in a Polarizable Continuum Solvent. J. Chem. Theory Comput. 2015, 11 (2), 623–634.

Caprasecca, S.; Jurinovich, S.; Lagardère, L.; Stamm, B.; Lipparini, F. Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding. J. Chem. Theory Comput. 2015, 11 (2), 694–704.

Lipparini, F.; Scalmani, G.; Lagardère, L.; Stamm, B.; Cancès, E.; Maday, Y.; Piquemal, J. P.; Frisch, M. J.; Mennucci, B. Quantum, Classical, and Hybrid QM/MM Calculations in Solution: General Implementation of the DdCOSMO Linear Scaling Strategy. J. Chem. Phys. 2014, 141 (18).

Lipparini, F.; Lagardère, L.; Scalmani, G.; Stamm, B.; Cancès, E.; Maday, Y.; Piquemal, J. P.; Frisch, M. J.; Mennucci, B. Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. J. Phys. Chem. Lett. 2014, 5 (6), 953–958.

Lipparini, F.; Lagardère, L.; Stamm, B.; Cancès, E.; Schnieders, M.; Ren, P.; Maday, Y.; Piquemal, J.-P. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations. J. Chem. Theory Comput. 2014, 10 (4), 1638–1651.

2012-2013

Lipparini, F.; Cappelli, C.; Barone, V. A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications. J. Chem. Phys. 2013, 138 (23).

Lipparini, F.; Egidi, F.; Cappelli, C.; Barone, V. The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? J. Chem. Theory Comput. 2013, 9 (4), 1880–1884.

Lipparini, F.; Stamm, B.; Cancès, E.; Maday, Y.; Mennucci, B. Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives. J. Chem. Theory Comput. 2013, 9 (8), 3637–3648.

Caricato, M.; Lipparini, F.; Scalmani, G.; Cappelli, C.; Barone, V. Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model. J. Chem. Theory Comput. 2013, 9 (7), 3035–3042.

Lipparini, F.; Cappelli, C.; Barone, V. Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian. J. Chem. Theory Comput. 2012, 8 (11), 4153–4165.

Lipparini, F.; Cappelli, C.; Scalmani, G.; De Mitri, N.; Barone, V. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian. J. Chem. Theory Comput. 2012, 8 (11), 4270–4278.

Barone, V.; Baiardi, A.; Biczysko, M.; Bloino, J.; Cappelli, C.; Lipparini, F. Implementation and Validation of a Multi-Purpose Virtual Spectrometer for Large Systems in Complex Environments. Phys. Chem. Chem. Phys. 2012, 14 (36), 12404–12422.

Cappelli, C.; Bloino, J.; Lipparini, F.; Barone, V. Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase. J. Phys. Chem. Lett. 2012, 3 (13), 1766–1773.

2010-2011

Cappelli, C.; Lipparini, F.; Bloino, J.; Barone, V. Erratum: Towards an Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects (Journal of Chemical Physics (2011) 135 (104505)). J. Chem. Phys. 2011, 135 (14).

Lipparini, F.; Scalmani, G.; Mennucci, B.; Frisch, M. J. Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations. J. Chem. Theory Comput. 2011, 7 (3), 610–617.

Lipparini, F.; Barone, V. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation. J. Chem. Theory Comput. 2011, 7 (11), 3711–3724.

Cappelli, C.; Lipparini, F.; Bloino, J.; Barone, V. Towards an Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects. J. Chem. Phys. 2011, 135 (10).

Lipparini, F.; Scalmani, G.; Mennucci, B.; Cancès, E.; Caricato, M.; Frisch, M. J. A Variational Formulation of the Polarizable Continuum Model. J. Chem. Phys. 2010, 133 (1).

Barone, V.; Bloino, J.; Guido, C. A.; Lipparini, F. A Fully Automated Implementation of VPT2 Infrared Intensities. Chem. Phys. Lett. 2010, 496 (1–3), 157–161.

2007-2009

Lipparini, F.; Scalmani, G.; Mennucci, B. Non Covalent Interactions in RNA and DNA Base Pairs: A Quantum-Mechanical Study of the Coupling between Solvent and Electronic Density. Phys. Chem. Chem. Phys. 2009, 11 (48), 11617–11623. (1)    Lipparini, F.; Mennucci, B. Embedding Effects on Charge-Transport Parameters in Molecular Organic Materials. J. Chem. Phys. 2007, 127 (14).

Lipparini, F.; Mennucci, B. Embedding Effects on Charge-Transport Parameters in Molecular Organic Materials. J. Chem. Phys. 2007, 127 (14), 1–6.