LIPPARINI, FILIPPO Statistiche
LIPPARINI, FILIPPO
DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE
Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
2024-01-01 Zhang, C.; Lipparini, F.; Stopkowicz, S.; Gauss, J.; Cheng, L.
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
2023-01-01 Nottoli, T.; Gauss, J.; Lipparini, F.
A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics
2023-01-01 Pes, Federica; Polack, Étienne; Mazzeo, Patrizia; Dusson, Geneviève; Stamm, Benjamin; Lipparini, Filippo
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry
2023-01-01 Nottoli, Tommaso; Gianni', Ivan; Levitt, A.; Lipparini, Filippo
Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics
2023-01-01 Lambros, E.; Link, B.; Chow, M.; Lipparini, F.; Hammes-Schiffer, S.; Li, X.
Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor
2023-01-01 Mazzeo, P.; Hashem, S.; Lipparini, F.; Cupellini, L.; Mennucci, B.
Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap
2023-01-01 Loos, P. -F.; Lipparini, F.; Jacquemin, D.
Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm
2023-01-01 Alessandro, R.; Gianni', I.; Pes, F.; Nottoli, T.; Lipparini, F.
QM/AMOEBA description of properties and dynamics of embedded molecules
2023-01-01 Nottoli, M.; Bondanza, M.; Mazzeo, P.; Cupellini, L.; Curutchet, C.; Loco, D.; Lagardere, L.; Piquemal, J. -P.; Mennucci, B.; Lipparini, F.
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 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.
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals
2022-01-01 Gauss, J.; Blaschke, S.; Burger, S.; Nottoli, T.; Lipparini, F.; Stopkowicz, S.
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
2022-01-01 Nottoli, M.; Mikhalev, A.; Stamm, B.; Lipparini, F.
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition
2022-01-01 Nottoli, T.; Burger, S.; Stopkowicz, S.; Gauss, J.; Lipparini, F.
Electronic Circular Dichroism Imaging (ECDi) Casts a New Light on the Origin of Solid-State Chiroptical Properties
2022-01-01 Gorecki, M.; Lipparini, F.; Albano, G.; Javorfi, T.; Hussain, R.; Siligardi, G.; Pescitelli, G.; Di Bari, L.
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding
2022-01-01 Reinholdt, P.; Kongsted, J.; Lipparini, F.
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters
2022-01-01 Mancini, G.; Fuse, M.; Lipparini, F.; Nottoli, M.; Scalmani, G.; Barone, V.
Probing aqueous ions with non-local Auger relaxation
2022-01-01 Gopakumar, G.; Muchova, E.; Unger, I.; Malerz, S.; Trinter, F.; Ohrwall, G.; Lipparini, F.; Mennucci, B.; Ceolin, D.; Caleman, C.; Wilkinson, I.; Winter, B.; Slavicek, P.; Hergenhahn, U.; Bjorneholm, O.
The He-H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities
2022-01-01 Harding, M. E.; Lipparini, F.; Gauss, J.; Gerlich, D.; Schlemmer, S.; van der Avoird, A.