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Titolo Data di pubblicazione Autore(i) File
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.
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
A ΔSCF model for excited states within a polarisable embedding 1-gen-2022 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 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.
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition 1-gen-2022 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 1-gen-2022 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 1-gen-2022 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 1-gen-2022 Mancini, G.; Fuse, M.; Lipparini, F.; Nottoli, M.; Scalmani, G.; Barone, V.
Probing aqueous ions with non-local Auger relaxation 1-gen-2022 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 1-gen-2022 Harding, M. E.; Lipparini, F.; Gauss, J.; Gerlich, D.; Schlemmer, S.; van der Avoird, A.
The He-H3+ complex. II. Infrared predissociation spectrum and energy term diagram 1-gen-2022 Salomon, T.; Brackertz, S.; Asvany, O.; Savic, I.; Gerlich, D.; Harding, M. E.; Lipparini, F.; Gauss, J.; van der Avoird, A.; Schlemmer, S.
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation 1-gen-2022 Bondanza, M.; Demoulin, B.; Lipparini, F.; Barbatti, M.; Mennucci, B.
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals 1-gen-2021 Nottoli, T.; Gauss, J.; Lipparini, F.
A Proline Mimetic for the Design of New Stable Secondary Structures: Solvent-Dependent Amide Bond Isomerization of (S)-Indoline-2-carboxylic Acid Derivatives 1-gen-2021 Pollastrini, Matteo; Lipparini, Filippo; Pasquinelli, Luca; Balzano, Federica; Barretta, Gloria Uccello; Pescitelli, Gennaro; Angelici, Gaetano
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone 1-gen-2021 Nottoli, M.; Bondanza, M.; Lipparini, F.; Mennucci, B.
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation 1-gen-2021 Nottoli, M.; Nifosi, R.; Mennucci, B.; Lipparini, F.
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain 1-gen-2021 Hashem, S; Macaluso, V; Nottoli, M; Lipparini, F; Cupellini, L; Mennucci, B