LIPPARINI, FILIPPO Statistiche
LIPPARINI, FILIPPO
DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals
2021-01-01 Nottoli, T.; Gauss, J.; Lipparini, F.
A fully automated implementation of VPT2 Infrared intensities
2010-01-01 Vincenzo, Barone; Julien, Bloino; Guido, Ciro Achille; Lipparini, Filippo
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications
2013-01-01 Lipparini, Filippo; Cappelli, Chiara; V., Barone
A Many-Body, Fully Polarizable Approach to QM/MM Simulations
2020-01-01 Lambros, E.; Lipparini, F.; Cisneros, G. A.; Paesani, F.
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules
2020-01-01 Loos, P. -F.; Lipparini, F.; Boggio-Pasqua, M.; Scemama, A.; Jacquemin, D.
A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4
2022-01-01 Loos, P. -F.; Lipparini, F.; Matthews, D. A.; Blondel, A.; Jacquemin, D.
A new discretization for the polarizable continuum model within the domain decomposition paradigm
2016-01-01 Stamm, Benjamin; Cancã¨s, Eric; Lipparini, Filippo; Maday, Yvon
A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein
2020-01-01 Hashem, S.; Cupellini, L.; Lipparini, F.; Mennucci, B.
A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes
2018-01-01 Caprasecca, Stefano; Cupellini, Lorenzo; Jurinovich, Sandro; Loco, Daniele; Lipparini, Filippo; Mennucci, Benedetta
A Proline Mimetic for the Design of New Stable Secondary Structures: Solvent-Dependent Amide Bond Isomerization of (S)-Indoline-2-carboxylic Acid Derivatives
2021-01-01 Pollastrini, Matteo; Lipparini, Filippo; Pasquinelli, Luca; Balzano, Federica; Barretta, Gloria Uccello; Pescitelli, Gennaro; Angelici, Gaetano
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
2016-01-01 Loco, Daniele; Polack, Étienne; Caprasecca, Stefano; Lagardère, Louis; Lipparini, Filippo; Piquemal, Jean Philip; Mennucci, Benedetta
A Unique and Stable Polyproline I Helix Sorted out from Conformational Equilibrium by Solvent Polarity
2022-01-01 Pollastrini, Matteo; Pasquinelli, Luca; Górecki, Marcin; Balzano, Federica; Cupellini, Lorenzo; Lipparini, Filippo; Uccello Barretta, Gloria; Marchetti, Fabio; Pescitelli, Gennaro; Angelici, Gaetano
A ΔSCF model for excited states within a polarisable embedding
2022-01-01 Nottoli, M.; Mazzeo, P.; Lipparini, F.; Cupellini, L.; Mennucci, B.
Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion
2020-01-01 Cupellini, Lorenzo; Lipparini, Filippo; Cao, Jianshu
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
2019-01-01 Cacelli, Ivo; Lipparini, Filippo; Greff da Silveira, Leandro; Jacobs, Matheus; Livotto, Paolo Roberto; Prampolini, Giacomo
Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding
2015-01-01 Caprasecca, Stefano; Jurinovich, Sandro; Louis, Lagardère; Benjamin, Stamm; Lipparini, Filippo
Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics
2015-01-01 Gresh, N.; Hage, K. E.; Goldwaser, E.; de Courcy, B.; Chaudret, R.; Perahia, D.; Narth, C.; Lagardere, L.; Lipparini, F.; Piquemal, J. -P.
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries
2020-01-01 Polack, E.; Mikhalev, A.; Dusson, G.; Stamm, B.; Lipparini, F.
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone
2021-01-01 Nottoli, M.; Bondanza, M.; Lipparini, F.; Mennucci, B.
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian
2012-01-01 Lipparini, Filippo; Cappelli, Chiara; De, Mitri; N., Scalmani; G., Barone