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Prof. Dr. Filippo Lipparini

Profile

Academic positionAssociate Professor, Senior Lecturer, Reader
Research fieldsTheoretical Chemistry: Electron Structure, Dynamics, Simulation
Keywordsquantum chemistry, realitivity, multiconfiguartional methods, statistic correlation
Honours and awards

2014: Eolo Scrocco Prize, Italian Chemical Society, Division of Theoretical and Computational Chemistry

Current contact address

CountryItaly
CityPisa
InstitutionUniversita di Pisa
InstituteDipartimento di Chimica e Chimica Industriale

Host during sponsorship

Prof. Dr. Jürgen GaußInstitut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Mainz
Start of initial sponsorship01/10/2014

Programme(s)

2014Humboldt Research Fellowship Programme for Postdocs

Publications (partial selection)

2021Pollastrini, M. and Lipparini, F. and Pasquinelli, L. and Balzano, F. and Barretta, G.U. and Pescitelli, G. and Angelici, G.: A Proline Mimetic for the Design of New Stable Secondary Structures: Solvent-Dependent Amide Bond Isomerization of (S)-Indoline-2-carboxylic Acid Derivatives. In: Journal of Organic Chemistry, 86, 2021, 7946-7954
2021Nottoli, T. and Gauss, J. and Lipparini, F.: A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals. In: Molecular Physics, 2021,
2021Nottoli, M. and Bondanza, M. and Lipparini, F. and Mennucci, B.: An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone. In: Journal of Chemical Physics, 154, 2021,
2021Nottoli, M. and Nifosì, R. and Mennucci, B. and Lipparini, F.: Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation. In: Journal of Chemical Theory and Computation, 2021,
2021Polack, É. and Dusson, G. and Stamm, B. and Lipparini, F.: Grassmann Extrapolation of Density Matrices for Born-Oppenheimer Molecular Dynamics. In: Journal of Chemical Theory and Computation, 2021,
2021Loos, P.-F. and Matthews, D.A. and Lipparini, F. and Jacquemin, D.: How accurate are EOM-CC4 vertical excitation energies?. In: Journal of Chemical Physics, 154, 2021,
2021Nottoli, T. and Lipparini, F.: Is there a quadruple Fe-C bond in FeC(CO)3?. In: Computation, 9, 2021,
2021Burger, S. and Lipparini, F. and Gauss, J. and Stopkowicz, S.: NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals. In: Journal of Chemical Physics, 155, 2021,
2021Véril, M. and Scemama, A. and Caffarel, M. and Lipparini, F. and Boggio-Pasqua, M. and Jacquemin, D. and Loos, P.-F.: QUESTDB: A database of highly accurate excitation energies for the electronic structure community. In: Wiley Interdisciplinary Reviews: Computational Molecular Science, 11, 2021,
2021Nottoli, T. and Gauss, J. and Lipparini, F.: Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals. In: Journal of Chemical Theory and Computation, 2021,
2021Macaluso, V. and Hashem, S. and Nottoli, M. and Lipparini, F. and Cupellini, L. and Mennucci, B.: Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics. In: Journal of Physical Chemistry B, 125, 2021, 10282-10292
2020Lambros, E. and Lipparini, F. and Cisneros, G.A. and Paesani, F.: A Many-Body, Fully Polarizable Approach to QM/MM Simulations. In: Journal of Chemical Theory and Computation, 16, 2020, 7462-7472
2020Loos, P.-F. and Lipparini, F. and Boggio-Pasqua, M. and Scemama, A. and Jacquemin, D.: A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules. In: Journal of Chemical Theory and Computation, 16, 2020, 1711-1741
2020Hashem, S. and Cupellini, L. and Lipparini, F. and Mennucci, B.: A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein. In: Molecular Physics, 118, 2020,
2020Cupellini, L. and Lipparini, F. and Cao, J.: Absorption and Circular Dichroism Spectra of Molecular Aggregates with the Full Cumulant Expansion. In: Journal of Physical Chemistry B, 124, 2020, 8610-8617
2020Polack, É. and Mikhalev, A. and Dusson, G. and Stamm, B. and Lipparini, F.: An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries. In: Molecular Physics, 118, 2020,
2020Matthews, D.A. and Cheng, L. and Harding, M.E. and Lipparini, F. and Stopkowicz, S. and Jagau, T.-C. and Szalay, P.G. and Gauss, J. and Stanton, J.F.: Coupled-cluster techniques for computational chemistry: The CFOUR program package. In: The Journal of chemical physics, 152, 2020, 214108
2020Macaluso, V. and Cupellini, L. and Salvadori, G. and Lipparini, F. and Mennucci, B.: Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome. In: Physical Chemistry Chemical Physics, 22, 2020, 8585-8594
2020Nottoli, M. and Mennucci, B. and Lipparini, F.: Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA. In: Physical Chemistry Chemical Physics, 22, 2020, 19532-19541
2020Nottoli, M. and Lipparini, F.: General formulation of polarizable embedding models and of their coupling. In: The Journal of chemical physics, 153, 2020, 224108
2020Asvany, O. and Markus, C.R. and Salomon, T. and Schmid, P.C. and Banhatti, S. and Brünken, S. and Lipparini, F. and Gauss, J. and Schlemmer, S.: High-resolution rovibrational spectroscopy of c-C3H2+: The ν7 C–H antisymmetric stretching band. In: Journal of Molecular Structure, 1214, 2020,
2020Nottoli, M. and Cupellini, L. and Lipparini, F. and Granucci, G. and Mennucci, B.: Multiscale Models for Light-Driven Processes. In: Annual Review of Physical Chemistry, 72, 2020, 489-513
2020Bondanza, M. and Nottoli, M. and Cupellini, L. and Lipparini, F. and Mennucci, B.: Polarizable embedding QM/MM: The future gold standard for complex (bio)systems?. In: Physical Chemistry Chemical Physics, 22, 2020, 14433-14448
2020Bondanza, M. and Cupellini, L. and Lipparini, F. and Mennucci, B.: The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein. In: Chem, 6, 2020, 187-203
2020Casotti, G. and Ciancaleoni, G. and Lipparini, F. and Nieri, C. and Iuliano, A.: Uncatalyzed conjugate addition of organozinc halides to enones in DME: A combined experimental/computational study on the role of the solvent and the reaction mechanism. In: Chemical Science, 11, 2020, 257-263
2020Markus, C.R. and Markus, C.R. and Asvany, O. and Salomon, T. and Schmid, P.C. and Brünken, S. and Lipparini, F. and Lipparini, F. and Gauss, J. and Schlemmer, S.: Vibrational Excitation Hindering an Ion-Molecule Reaction: The c-C3 H2+-H2 Collision Complex. In: Physical Review Letters, 124, 2020,
2019Cacelli, I. and Lipparini, F. and Greff Da Silveira, L. and Jacobs, M. and Livotto, P.R. and Prampolini, G.: Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles. In: Journal of Chemical Physics, 150, 2019,
2019Ren, S. and Lipparini, F. and Mennucci, B. and Caricato, M.: Coupled Cluster Theory with Induced Dipole Polarizable Embedding for Ground and Excited States. In: Journal of Chemical Theory and Computation, 15, 2019, 4485-4496
2019Lipparini, F.: General Linear Scaling Implementation of Polarizable Embedding Schemes. In: Journal of Chemical Theory and Computation, 15, 2019, 4312-4317
2019Stamm, B. and Lagardère, L. and Scalmani, G. and Gatto, P. and Cancès, E. and Piquemal, J.-P. and Maday, Y. and Mennucci, B. and 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. In: International Journal of Quantum Chemistry, 119, 2019,
2019Wildman, A. and Donati, G. and Lipparini, F. and Mennucci, B. and Li, X.: Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model. In: Journal of Chemical Theory and Computation, 15, 2019, 43-51
2019Nottoli, M. and Stamm, B. and Scalmani, G. and Lipparini, F.: Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model. In: Journal of Chemical Theory and Computation, 15, 2019, 6061-6073
2019Corbella, M. and Cupellini, L. and Lipparini, F. and Scholes, G.D. and Curutchet, C.: Spectral Variability in Phycocyanin Cryptophyte Antenna Complexes is Controlled by Changes in the α-Polypeptide Chains. In: ChemPhotoChem, 3, 2019, 945-956
2019Liu, H. and Jenkins, A.J. and Wildman, A. and Frisch, M.J. and Lipparini, F. and Mennucci, B. and Li, X.: Time-Dependent Complete Active Space Embedded in a Polarizable Force Field. In: Journal of Chemical Theory and Computation, 15, 2019, 1633-1641
2019Loco, D. and Lagardère, L. and Cisneros, G.A. and Scalmani, G. and Frisch, M. and Lipparini, F. and Mennucci, B. and Piquemal, J.-P.: Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings. In: Chemical Science, 10, 2019, 7200-7211
2018Caprasecca, S. and Cupellini, L. and Jurinovich, S. and Loco, D. and Lipparini, F. and Mennucci, B.: A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes. In: Theoretical Chemistry Accounts, 137, 2018,
2018Lagardère, L. and Jolly, L.-H. and Lipparini, F. and Aviat, F. and Stamm, B. and Jing, Z.F. and Harger, M. and Torabifard, H. and Cisneros, G.A. and Schnieders, M.J. and Gresh, N. and Maday, Y. and Ren, P.Y. and Ponder, J.W. and Piquemal, J.-P.: Tinker-HP: A massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields. In: Chemical Science, 9, 2018, 956-972
2017Gatto, P. and Lipparini, F. and Stamm, B.: Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm. In: Journal of Chemical Physics, 147, 2017,
2017Donati, G. and Wildman, A. and Caprasecca, S. and Lingerfelt, D.B. and Lipparini, F. and Mennucci, B. and Li, X.: Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field. In: Journal of Physical Chemistry Letters, 8, 2017, 5283-5289
2017Loco, D. and Lagardère, L. and Caprasecca, S. and Lipparini, F. and Mennucci, B. and Piquemal, J.-P.: Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding. In: Journal of Chemical Theory and Computation, 13, 2017, 4025-4033
2017Lipparini, F. and Kirsch, T. and Köhn, A. and Gauss, J.: Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium. In: Journal of Chemical Theory and Computation, 13, 2017, 3171-3184
2017Eriksen, J.J. and Lipparini, F. and Gauss, J.: Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit. In: Journal of Physical Chemistry Letters, 8, 2017, 4633-4639
2016Loco, D. and Polack, E. and Caprasecca, S. and Lagardère, L. and Lipparini, F. and Piquemal, J.-P. and Mennucci, B.: A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations. In: Journal of Chemical Theory and Computation, 12, 2016, 3654-3661
2016Stamm, B. and Cancès, E. and Lipparini, F. and Maday, Y.: A new discretization for the polarizable continuum model within the domain decomposition paradigm. In: Journal of Chemical Physics, 144, 2016,
2016Lipparini, F. and Gauss, J.: Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac-Coulomb Hamiltonian. In: Journal of Chemical Theory and Computation, 12, 2016, 4284-4295
2016Kratz, E.G. and Walker, A.R. and Lagardère, L. and Lipparini, F. and Piquemal, J.-P. and Andrés Cisneros, G.: LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. In: Journal of Computational Chemistry, 37, 2016, 1019-1029
2016Lipparini, F. and Mennucci, B.: Perspective: Polarizable continuum models for quantum-mechanical descriptions. In: Journal of Chemical Physics, 144, 2016,
2015Caprasecca, S. and Jurinovich, S. and Lagardère, L. and Stamm, B. and Lipparini, F.: Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding. In: Journal of Chemical Theory and Computation, 11, 2015, 694-704
2015Gresh, N. and Hage, K.E. and Goldwaser, E. and de Courcy, B. and Chaudret, R. and Perahia, D. and Narth, C. and Lagardère, L. and Lipparini, F. and Piquemal, J.-P.: Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics. In: Challenges and Advances in Computational Chemistry and Physics, 21, 2015, 1-49
2015Lipparini, F. and Lagardère, L. and Raynaud, C. and Stamm, B. and Cancès, E. and Mennucci, B. and Schnieders, M. and Ren, P. and Maday, Y. and Piquemal, J.-P.: Polarizable molecular dynamics in a polarizable continuum solvent. In: Journal of Chemical Theory and Computation, 11, 2015, 623-634
2015Lagardère, L. and Lipparini, F. and Polack, E. and Stamm, B. and Cancès, E. and Schnieders, M. and Ren, P. and Maday, Y. and 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. In: Journal of Chemical Theory and Computation, 11, 2015, 2589-2599
2014Lipparini, F. and Lagardère, L. and Scalmani, G. and Stamm, B. and Cancès, E. and Maday, Y. and Piquemal, J.-P. and Frisch, M.J. and Mennucci, B.: Quantum calculations in solution for large to very large molecules: A new linear scaling QM/continuum approach. In: Journal of Physical Chemistry Letters, 5, 2014, 953-958
2014Lipparini, F. and Scalmani, G. and Lagardère, L. and Stamm, B. and Cancès, E. and Maday, Y. and Piquemal, J.-P. and Frisch, M.J. and Mennucci, B.: Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy. In: Journal of Chemical Physics, 141, 2014,
2014Lipparini, F. and Lagardère, L. and Stamm, B. and Cancès, E. and Schnieders, M. and Ren, P. and Maday, Y. and Piquemal, J.-P.: Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. Toward massively parallel direct space computations. In: Journal of Chemical Theory and Computation, 10, 2014, 1638-1651
2013Lipparini, F. and Cappelli, C. and Barone, V.: A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications. In: Journal of Chemical Physics, 138, 2013,
2013Lipparini, F. and Stamm, B. and Cancès, E. and Maday, Y. and Mennucci, B.: Fast domain decomposition algorithm for continuum solvation models: Energy and first derivatives. In: Journal of Chemical Theory and Computation, 9, 2013, 3637-3648
2013Lipparini, F. and Egidi, F. and Cappelli, C. and Barone, V.: The optical rotation of methyloxirane in aqueous solution: A never ending story?. In: Journal of Chemical Theory and Computation, 9, 2013, 1880-1884
2013Caricato, M. and Lipparini, F. and Scalmani, G. and Cappelli, C. and Barone, V.: Vertical electronic excitations in solution with the EOM-CCSD method combined with a polarizable explicit/implicit solvent model. In: Journal of Chemical Theory and Computation, 9, 2013, 3035-3042
2012Lipparini, F. and Cappelli, C. and Scalmani, G. and De Mitri, N. and Barone, V.: Analytical first and second derivatives for a fully polarizable QM/classical hamiltonian. In: Journal of Chemical Theory and Computation, 8, 2012, 4270-4278
2012Barone, V. and Baiardi, A. and Biczysko, M. and Bloino, J. and Cappelli, C. and Lipparini, F.: Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments. In: Physical Chemistry Chemical Physics, 14, 2012, 12404-12422
2012Lipparini, F. and Cappelli, C. and Barone, V.: Linear response theory and electronic transition energies for a fully polarizable QM/classical hamiltonian. In: Journal of Chemical Theory and Computation, 8, 2012, 4153-4165
2012Cappelli, C. and Bloino, J. and Lipparini, F. and Barone, V.: Toward Ab initio anharmonic vibrational circular dichroism spectra in the condensed phase. In: Journal of Physical Chemistry Letters, 3, 2012, 1766-1773
2011Cappelli, C. and Lipparini, F. and Bloino, J. and 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)). In: Journal of Chemical Physics, 135, 2011,
2011Lipparini, F. and Barone, V.: Polarizable force fields and polarizable continuum model: A fluctuating charges/PCM approach. 1. Theory and implementation. In: Journal of Chemical Theory and Computation, 7, 2011, 3711-3724
2011Lipparini, F. and Scalmani, G. and Mennucci, B. and Frisch, M.J.: Self-consistent field and polarizable continuum model: A new strategy of solution for the coupled equations. In: Journal of Chemical Theory and Computation, 7, 2011, 610-617
2011Cappelli, C. and Lipparini, F. and Bloino, J. and Barone, V.: Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects. In: Journal of Chemical Physics, 135, 2011,
2010Barone, V. and Bloino, J. and Guido, C.A. and Lipparini, F.: A fully automated implementation of VPT2 Infrared intensities. In: Chemical Physics Letters, 496, 2010, 157-161
2010Lipparini, F. and Scalmani, G. and Mennucci, B. and Cancès, E. and Caricato, M. and Frisch, M.J.: A variational formulation of the polarizable continuum model. In: Journal of Chemical Physics, 133, 2010,
2009Lipparini, F. and Scalmani, G. and Mennucci, B.: Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density. In: Physical Chemistry Chemical Physics, 11, 2009, 11617-11623
2007Lipparini, F. and Mennucci, B.: Embedding effects on charge-transport parameters in molecular organic materials. In: Journal of Chemical Physics, 127, 2007,