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Titolo Data di pubblicazione Autore(i) File
Breaking the Rules: On the Relative Stability of Some Methylencyclopropane and Methylcyclopropene Derivatives 1-gen-2024 Santalucia, D.; Bondanza, M.; Lipparini, F.; Ripszam, M.; Rossi, N.; Mandoli, A.
Changing aromatic properties through stacking: the face-to-face dimer of Ni(ii) bis(pentafluorophenyl)norcorrole 1-gen-2024 Wang, Qian; Sundholm, Dage; Gauss, Jürgen; Nottoli, Tommaso; Lipparini, Filippo; Kino, Shota; Ukai, Shusaku; Fukui, Norihito; Shinokubo, Hiroshi
Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules 1-gen-2024 Zhang, C.; Lipparini, F.; Stopkowicz, S.; Gauss, J.; Cheng, L.
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces 1-gen-2024 Greiner, J; Gianni', I; Nottoli, T; Lipparini, F; Eriksen, Jj; Gauss, J
Raman, surface‐enhanced Raman and density functional theory analyses of poorly soluble pharmaceuticals in water 1-gen-2024 D'Arcangelo, G.; Legnaioli, S.; Lipparini, F.; Campanella, B.
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics 1-gen-2024 Bondanza, Mattia; Nottoli, Tommaso; Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine 1-gen-2024 Moscato, D.; Mandelli, G.; Bondanza, M.; Lipparini, F.; Conte, R.; Mennucci, B.; Ceotto, M.
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals 1-gen-2023 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 1-gen-2023 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 1-gen-2023 Nottoli, Tommaso; Gianni', Ivan; Levitt, A.; Lipparini, Filippo
A ΔSCF model for excited states within a polarisable embedding 1-gen-2023 Nottoli, M.; Mazzeo, P.; Lipparini, F.; Cupellini, L.; Mennucci, B.
Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics 1-gen-2023 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 1-gen-2023 Mazzeo, P.; Hashem, S.; Lipparini, F.; Cupellini, L.; Mennucci, B.
Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap 1-gen-2023 Loos, P. -F.; Lipparini, F.; Jacquemin, D.
Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm 1-gen-2023 Alessandro, R.; Gianni', I.; Pes, F.; Nottoli, T.; Lipparini, F.
QM/AMOEBA description of properties and dynamics of embedded molecules 1-gen-2023 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 1-gen-2022 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 1-gen-2022 Pollastrini, Matteo; Pasquinelli, Luca; Górecki, Marcin; Balzano, Federica; Cupellini, Lorenzo; Lipparini, Filippo; Uccello Barretta, Gloria; Marchetti, Fabio; Pescitelli, Gennaro; Angelici, Gaetano
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals 1-gen-2022 Gauss, J.; Blaschke, S.; Burger, S.; Nottoli, T.; Lipparini, F.; Stopkowicz, S.
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library 1-gen-2022 Nottoli, M.; Mikhalev, A.; Stamm, B.; Lipparini, F.