Sfoglia per Autore
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.
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation
2022-01-01 Bondanza, M.; Demoulin, B.; Lipparini, F.; Barbatti, M.; Mennucci, B.
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
2022-01-01 Nottoli, M.; Mikhalev, A.; Stamm, B.; Lipparini, F.
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.
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 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.
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.
The He-H3+ complex. II. Infrared predissociation spectrum and energy term diagram
2022-01-01 Salomon, T.; Brackertz, S.; Asvany, O.; Savic, I.; Gerlich, D.; Harding, M. E.; Lipparini, F.; Gauss, J.; van der Avoird, A.; Schlemmer, S.
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.
A ΔSCF model for excited states within a polarisable embedding
2022-01-01 Nottoli, M.; Mazzeo, P.; Lipparini, F.; Cupellini, L.; Mennucci, B.
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.
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding
2022-01-01 Reinholdt, P.; Kongsted, J.; Lipparini, F.
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.
Hybrid QM/classical models: Methodological advances and new applications
2021-01-01 Lipparini, Filippo; Mennucci, Benedetta
How accurate are EOM-CC4 vertical excitation energies?
2021-01-01 Loos, P. -F.; Matthews, D. A.; Lipparini, F.; Jacquemin, D.
Multiscale Models for Light-Driven Processes
2021-01-01 Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Granucci, Giovanni; Mennucci, Benedetta
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation
2021-01-01 Nottoli, M.; Nifosi, R.; Mennucci, B.; Lipparini, F.
QUESTDB: A database of highly accurate excitation energies for the electronic structure community
2021-01-01 Veril, M.; Scemama, A.; Caffarel, M.; Lipparini, F.; Boggio-Pasqua, M.; Jacquemin, D.; Loos, P. -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.
| 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. | |
| Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation | 1-gen-2022 | Bondanza, M.; Demoulin, B.; Lipparini, F.; Barbatti, M.; Mennucci, B. | |
| Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library | 1-gen-2022 | Nottoli, M.; Mikhalev, A.; Stamm, B.; Lipparini, F. | |
| 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. | |
| 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 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. | |
| 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. | |
| 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. | |
| 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. | |
| A ΔSCF model for excited states within a polarisable embedding | 1-gen-2022 | Nottoli, M.; Mazzeo, P.; Lipparini, F.; Cupellini, L.; Mennucci, B. | |
| 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. | |
| Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding | 1-gen-2022 | Reinholdt, P.; Kongsted, J.; Lipparini, F. | |
| 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. | |
| Hybrid QM/classical models: Methodological advances and new applications | 1-gen-2021 | Lipparini, Filippo; Mennucci, Benedetta | |
| How accurate are EOM-CC4 vertical excitation energies? | 1-gen-2021 | Loos, P. -F.; Matthews, D. A.; Lipparini, F.; Jacquemin, D. | |
| Multiscale Models for Light-Driven Processes | 1-gen-2021 | Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Granucci, Giovanni; Mennucci, Benedetta | |
| Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation | 1-gen-2021 | Nottoli, M.; Nifosi, R.; Mennucci, B.; Lipparini, F. | |
| QUESTDB: A database of highly accurate excitation energies for the electronic structure community | 1-gen-2021 | Veril, M.; Scemama, A.; Caffarel, M.; Lipparini, F.; Boggio-Pasqua, M.; Jacquemin, D.; Loos, P. -F. | |
| 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. |
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