PRAMPOLINI, GIACOMO
PRAMPOLINI, GIACOMO
Istituto di Chimica dei Composti OrganoMetallici - ICCOM -
A Portrait of the Chromophore as a Young System—Quantum-Derived Force Field Unraveling Solvent Reorganization upon Optical Excitation of Cyclocurcumin Derivatives
2024 Losantos, Raúl; Prampolini, Giacomo; Monari, Antonio
Dissecting the nature and dynamics of electronic excitations in a solid-state aggregate of a representative non-fullerene acceptor
2024 Giannini, Samuele; Cerdá, Jesús; Prampolini, Giacomo; Santoro, Fabrizio; Beljonne, David
Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations
2024 Dellai, Angela; Naim, Carmelo; Cerezo, Javier; Prampolini, Giacomo; Castet, Frédéric
Explicit Modelling of Spectral Bandshapes by a Mixed Quantum-Classical Approach: Solvent Order and Temperature Effects in the Optical Spectra of Distyrylbenzene
2024 Cerezo, Javier; Gierschner, Johannes; Santoro, Fabrizio; Prampolini, Giacomo
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties
2024 Prampolini, Giacomo; Andersen, Amity; I Poulter, Benjamin; Khalil, Munira; Govind, Niranjan; Biasin, Elisa; Pastore, Mariachiara
Non-adiabatic direct quantum dynamics using force fields: Toward solvation
2024 Cigrang, L. L. E.; Green, J. A.; Gómez, S.; Cerezo, J.; Improta, R.; Prampolini, G.; Santoro, F.; Worth, G. A.
Tautomeric contributions to the absorption spectrum of [2,2'-bipyridyl]-3,3'-diol in water unveiled by molecular dynamics with accurate quantum mechanically derived force-fields
2024 Prampolini, Giacomo; K Porwal, Vishal; Carof, Antoine; Ingrosso, Francesca
Assessing alkyl side chain effects on electron transport properties of Y6-derived non-fullerene acceptors
2023 Padula, Daniele; Landi, Alessandro; Prampolini, Giacomo
Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum-Classical Vibronic Approaches--Application to Coumarin C153 in Methanol
2023 Cerezo, Javier; Gao, Sheng; Armaroli, Nicola; Ingrosso, Francesca; Prampolini, Giacomo; Santoro, Fabrizio; Ventura, Barbara; Pastore, Mariachiara
Solvent effects on catechol's binding affinity: investigating the role of the intra-molecular hydrogen bond through a computational multi-level approach
2023 Prampolini, Giacomo; Campetella, Marco; Ferretti, Alessandro
Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue
2023 Cerezo, Javier; Garcia Iriepa, Cristina; Santoro, Fabrizio; Navizet, Isabelle; Prampolini, Giacomo
Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter
2022 Greff da Silveira, Leandro; Roberto Livotto, Paolo; Padula, Daniele; G Vilhena, J; Prampolini, Giacomo
Complexes of Alkaline and Ammonium Cations with Dopamine and Eumelanin Precursors: Dissecting the Role of Noncovalent Cation-pi and Cation-Lone Pair (sigma-Type) Interactions
2022 Ferretti, Alessandro; Prampolini, Giacomo
Flexible Superlubricity Unveiled in Sidewinding Motion of Individual Polymeric Chains
2022 Vilhena, Jg; Pawlak, R; D'Astolfo, P; Liu, X; Gnecco, E; Kisiel, M; Glatzel, T; Perez, R; Haner, R; Decurtins, S; Baratoff, A; Prampolini, G; Liu, Sx; Meyer, E
How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach
2022 Segalina, Alekos; Aranda, Daniel; A Green, James; Cristino, Vito; Caramori, Stefano; Prampolini, Giacomo; Pastore, Mariachiara; Santoro, Fabrizio
Predicting Spontaneous Orientational Self-Assembly: In Silico Design of Materials with Quantum Mechanically Derived Force Fields
2022 Prampolini, Giacomo; Greff da Silveira, Leandro; G Vilhena, J; Roberto Livotto, Paolo
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation
2021 Vilhena, Jg; Greff Da Silveira, L; Livotto, Pr; Cacelli, I; Prampolini, G
Noncovalent interactions in catechol/ammonium-rich adhesive motifs: Reassessing the role of cation-pi complexes?
2021 Ferretti, Alessandro; Prampolini, Giacomo; D'Ischia, Marco
The Role of Non-Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane
2021 Calabrese, C; Temelso, B; Usabiaga, I; Seifert, Na; Basterretxea, Fj; Prampolini, G; Shields, Gc; Pate, Bh; Evangelisti, L; Cocinero, Ej
Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution
2020 Segalina, Alekos; Cerezo, Javier; Prampolini, Giacomo; Santoro, Fabrizio; Pastore, Mariachiara