Sfoglia per Autore
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field
2019-01-01 Liu, Hongbin; Jenkins, Andrew J; Wildman, Andrew; Frisch, Michael J; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong
Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C₃H⁺, HC₃H⁺, and c-C₃H₂⁺: Structures, Isomers, and the Influence of Ne-Tagging
2019-01-01 Brünken, Sandra; Lipparini, Filippo; Stoffels, Alexander; Jusko, Pavol; Redlich, Britta; Gauss, Jürgen; Schlemmer, Stephan
Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States
2019-01-01 Ren, Sijin; Lipparini, Filippo; Mennucci, Benedetta; Caricato, Marco
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
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
2019-01-01 Loco, Daniele; Lagardère, Louis; Cisneros, Gérardo A.; Scalmani, Giovanni; Frisch, Michael; Lipparini, Filippo; Mennucci, Benedetta; Piquemal, Jean-Philip
Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains
2019-01-01 Corbella, Marina; Cupellini, Lorenzo; Lipparini, Filippo; Scholes, Gregory; Curutchet, Carles
Coupled-cluster techniques for computational chemistry: The CFOUR program package
2020-01-01 Matthews, Devin A.; Cheng, Lan; Harding, Michael E.; Lipparini, Filippo; Stopkowicz, Stella; Jagau, Thomas-C.; Szalay, Péter G.; Gauss, Jürgen; Stanton, John F.
A Many-Body, Fully Polarizable Approach to QM/MM Simulations
2020-01-01 Lambros, E.; Lipparini, F.; Cisneros, G. A.; Paesani, F.
Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion
2020-01-01 Cupellini, Lorenzo; Lipparini, Filippo; Cao, Jianshu
The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein
2020-01-01 Bondanza, Mattia; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?
2020-01-01 Bondanza, Mattia; Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta
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.
A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein
2020-01-01 Hashem, S.; Cupellini, L.; Lipparini, F.; Mennucci, B.
Vibrational Excitation Hindering an Ion-Molecule Reaction: The c-C3 H2+-H2 Collision Complex
2020-01-01 Markus, C. R.; Markus, C. R.; Asvany, O.; Salomon, T.; Schmid, P. C.; Brunken, S.; Lipparini, F.; Lipparini, F.; Gauss, J.; Schlemmer, S.
General formulation of polarizable embedding models and of their coupling
2020-01-01 Nottoli, Michele; Lipparini, Filippo
Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome
2020-01-01 Macaluso, V.; Cupellini, L.; Salvadori, G.; Lipparini, F.; Mennucci, B.
Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA
2020-01-01 Nottoli, M.; Mennucci, B.; Lipparini, 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.
High-resolution rovibrational spectroscopy of c-C3H2+: The ν7 C–H antisymmetric stretching band
2020-01-01 Asvany, O.; Markus, C. R.; Salomon, T.; Schmid, P. C.; Banhatti, S.; Brunken, S.; Lipparini, F.; Gauss, J.; Schlemmer, S.
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
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Time-Dependent Complete Active Space Embedded in a Polarizable Force Field | 1-gen-2019 | Liu, Hongbin; Jenkins, Andrew J; Wildman, Andrew; Frisch, Michael J; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong | |
| Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C₃H⁺, HC₃H⁺, and c-C₃H₂⁺: Structures, Isomers, and the Influence of Ne-Tagging | 1-gen-2019 | Brünken, Sandra; Lipparini, Filippo; Stoffels, Alexander; Jusko, Pavol; Redlich, Britta; Gauss, Jürgen; Schlemmer, Stephan | |
| Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States | 1-gen-2019 | Ren, Sijin; Lipparini, Filippo; Mennucci, Benedetta; Caricato, Marco | |
| 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 | 1-gen-2019 | Cacelli, Ivo; Lipparini, Filippo; Greff da Silveira, Leandro; Jacobs, Matheus; Livotto, Paolo Roberto; Prampolini, Giacomo | |
| Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings | 1-gen-2019 | Loco, Daniele; Lagardère, Louis; Cisneros, Gérardo A.; Scalmani, Giovanni; Frisch, Michael; Lipparini, Filippo; Mennucci, Benedetta; Piquemal, Jean-Philip | |
| Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains | 1-gen-2019 | Corbella, Marina; Cupellini, Lorenzo; Lipparini, Filippo; Scholes, Gregory; Curutchet, Carles | |
| Coupled-cluster techniques for computational chemistry: The CFOUR program package | 1-gen-2020 | Matthews, Devin A.; Cheng, Lan; Harding, Michael E.; Lipparini, Filippo; Stopkowicz, Stella; Jagau, Thomas-C.; Szalay, Péter G.; Gauss, Jürgen; Stanton, John F. | |
| A Many-Body, Fully Polarizable Approach to QM/MM Simulations | 1-gen-2020 | Lambros, E.; Lipparini, F.; Cisneros, G. A.; Paesani, F. | |
| Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion | 1-gen-2020 | Cupellini, Lorenzo; Lipparini, Filippo; Cao, Jianshu | |
| The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein | 1-gen-2020 | Bondanza, Mattia; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta | |
| Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? | 1-gen-2020 | Bondanza, Mattia; Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta | |
| An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries | 1-gen-2020 | Polack, E.; Mikhalev, A.; Dusson, G.; Stamm, B.; Lipparini, F. | |
| A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein | 1-gen-2020 | Hashem, S.; Cupellini, L.; Lipparini, F.; Mennucci, B. | |
| Vibrational Excitation Hindering an Ion-Molecule Reaction: The c-C3 H2+-H2 Collision Complex | 1-gen-2020 | Markus, C. R.; Markus, C. R.; Asvany, O.; Salomon, T.; Schmid, P. C.; Brunken, S.; Lipparini, F.; Lipparini, F.; Gauss, J.; Schlemmer, S. | |
| General formulation of polarizable embedding models and of their coupling | 1-gen-2020 | Nottoli, Michele; Lipparini, Filippo | |
| Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome | 1-gen-2020 | Macaluso, V.; Cupellini, L.; Salvadori, G.; Lipparini, F.; Mennucci, B. | |
| Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA | 1-gen-2020 | Nottoli, M.; Mennucci, B.; Lipparini, F. | |
| A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules | 1-gen-2020 | Loos, P. -F.; Lipparini, F.; Boggio-Pasqua, M.; Scemama, A.; Jacquemin, D. | |
| High-resolution rovibrational spectroscopy of c-C3H2+: The ν7 C–H antisymmetric stretching band | 1-gen-2020 | Asvany, O.; Markus, C. R.; Salomon, T.; Schmid, P. C.; Banhatti, S.; Brunken, S.; Lipparini, F.; Gauss, J.; Schlemmer, S. | |
| 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 |
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