Sfoglia per Autore PADULA, DANIELE
Computational Design of (B)Chl Models: Structural and Chemical Modifications toward Enriched Properties
2025-01-01 Daoud, Razan; Orlando, Anna; Rampino, Alberto; Tretti, Matteo; Desando, Massimo; Padula, Daniele; Hansen, Thorsten; De Vico, Luca
Multiscale Modeling of Charge Transport in Organic Semiconductors: Assessing the Validity of the Harmonic Approximation for Low-Frequency Vibrations
2025-01-01 Padula, Daniele; Barneschi, Leonardo; Landi, Alessandro
A Set of Quantum-Mechanically Derived Force Fields for Natural and Synthetic Retinal Photoswitches
2025-01-01 Daoud, Razan E.; Veglianti, Simone; Piras, Anna; Semmeq, Abderrahmane; Giannini, Samuele; Prampolini, Giacomo; Padula, Daniele
JOYCE3.0: A General Protocol for the Specific Parametrization of Accurate Intramolecular Quantum Mechanically Derived Force Fields
2025-01-01 Giannini, Samuele; Martinez, P. M.; Semmeq, Abderrahmane; Galvez, J. Pablo; Piras, Anna; Landi, Alessandro; Padula, Daniele; Vilhena, J. G.; Cerezo, Javier; Prampolini, Giacomo
A novel bioresponsive self-immolative spacer based on aza-quinone methide reactivity for the controlled release of thiols, phenols, amines, sulfonamides or amides
2024-01-01 Ermini, Elena; Brai, Annalaura; Cini, Elena; Finetti, Federica; Giannini, Giuseppe; Padula, Daniele; Paradisi, Lucrezia; Poggialini, Federica; Trabalzini, Lorenza; Tolu, Paola; Taddei, Maurizio
A computational perspective on the reactivity of π‐spacers in self‐immolative elimination reactions
2024-01-01 Padula, Daniele
Molecular geometry impact on deep learning predictions of inverted singlet–triplet gaps
2024-01-01 Barneschi, Leonardo; Rotondi, Leonardo; Padula, Daniele
Fast Nonradiative Decay Paths in Organic Solar Cells: Implications for Designing More Efficient Photovoltaic Systems
2024-01-01 Landi, Alessandro; Padula, Daniele; Peluso, Andrea
Genesis of the Chirality of Polythiophene Aggregates from Classical Molecular Dynamics
2024-01-01 Romagnoli, Noemi; Padula, Daniele
Discriminating Clockwise and Counterclockwise Photoisomerization Paths in Achiral Photoswitches by Excited-State Electronic Circular Dichroism
2024-01-01 Padula, Daniele
Formation of electron traps in semiconducting polymers via a slow triple-encounter between trap precursor particles
2024-01-01 Sedghi, Mohammad; Vael, Camilla; Hu, Wei-Hsu; Bauer, Michael; Padula, Daniele; Landi, Alessandro; Lukovic, Mirko; Diethelm, Matthias; Wetzelaer, Gert-Jan; Blom, Paul W. M.; Nüesch, Frank; Hany, Roland
Assessing alkyl side chain effects on electron transport properties of Y6-derived non-fullerene acceptors
2023-01-01 Padula, D.; Landi, A.; Prampolini, G.
The OpenMolcas Web: a community-driven approach to advancing computational chemistry
2023-01-01 Li Manni, Giovanni; Fdez Galván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I; Broer, Ria; Cacciari, Roberto; Calio, Paul B; Carlson, Rebecca K; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F; Chilton, Nicholas F; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S; Feng, Rulin; Ferré, Nicolas; Filatov Gulak, Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R; Hermes, Matthew R; Hoyer, Chad E; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S; Khamesian, Marjan; King, Daniel S; Kochetov, Vladislav; Krośnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; López Ríos, Pablo; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C D; Montorsi, Francesco; Mörchen, Maximilian; Nenov, Artur; Nguyen, Vu Ha Anh; Nishimoto, Yoshio; Oakley, Meagan S; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Phung, Quan Manh; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuán, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sánchez-Mansilla, Aitor; Sand, Andrew M; Schapiro, Igor; Scott, Thais R; Segarra-Martí, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K; Straatsma, Tjerk P; Sørensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voß, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J Patrick; Lindh, Roland
Automated QM/MM screening of rhodopsin variants with enhanced fluorescence
2023-01-01 Pedraza-González, Laura; Barneschi, Leonardo; Marszałek, Michał; Padula, Daniele; De Vico, Luca; Olivucci, Massimo
Identification of unknown inverted singlet-triplet cores by high-throughput virtual screening
2023-01-01 Omar, Ömer H.; Xie, Xiaoyu; Troisi, Alessandro; Padula, Daniele
Towards a fast machine-learning-assisted prediction of the mechanoelectric response in organic crystals
2023-01-01 Padula, D.; Barneschi, L.; Peluso, A.; Cinaglia, T.; Landi, A.
Optimising conformational effects on thermally activated delayed fluorescence
2022-01-01 Landi, Alessandro; Padula, Daniele
Mechanistic Aspects of the Asymmetric Transfer Hydrogenation in the Manufacture of Noradrenaline
2022-01-01 Scorzelli, F.; Tassone, G.; Padula, D.; Zacche, M.
Accurate quantum-mechanically derived force-fields through a fragment-based approach: balancing specificity and transferability in the prediction of self-assembly in soft matter
2022-01-01 Greff da Silveira, Leandro; Livotto, Paolo Roberto; Padula, Daniele; Vilhena, J G; Prampolini, Giacomo
Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds
2022-01-01 Omar, Oh.; Nematiaram, T.; Troisi, A.; Padula, D.
| Titolo | Data di pubblicazione | Autore(i) | File | Abstract |
|---|---|---|---|---|
| Computational Design of (B)Chl Models: Structural and Chemical Modifications toward Enriched Properties | 1-gen-2025 | Daoud, Razan; Orlando, Anna; Rampino, Alberto; Tretti, Matteo; Desando, Massimo; Padula, Daniele; Hansen, Thorsten; De Vico, Luca | - | |
| Multiscale Modeling of Charge Transport in Organic Semiconductors: Assessing the Validity of the Harmonic Approximation for Low-Frequency Vibrations | 1-gen-2025 | Padula, Daniele; Barneschi, Leonardo; Landi, Alessandro | - | |
| A Set of Quantum-Mechanically Derived Force Fields for Natural and Synthetic Retinal Photoswitches | 1-gen-2025 | Daoud, Razan E.; Veglianti, Simone; Piras, Anna; Semmeq, Abderrahmane; Giannini, Samuele; Prampolini, Giacomo; Padula, Daniele | - | |
| JOYCE3.0: A General Protocol for the Specific Parametrization of Accurate Intramolecular Quantum Mechanically Derived Force Fields | 1-gen-2025 | Giannini, Samuele; Martinez, P. M.; Semmeq, Abderrahmane; Galvez, J. Pablo; Piras, Anna; Landi, Alessandro; Padula, Daniele; Vilhena, J. G.; Cerezo, Javier; Prampolini, Giacomo | - | |
| A novel bioresponsive self-immolative spacer based on aza-quinone methide reactivity for the controlled release of thiols, phenols, amines, sulfonamides or amides | 1-gen-2024 | Ermini, Elena; Brai, Annalaura; Cini, Elena; Finetti, Federica; Giannini, Giuseppe; Padula, Daniele; Paradisi, Lucrezia; Poggialini, Federica; Trabalzini, Lorenza; Tolu, Paola; Taddei, Maurizio | - | |
| A computational perspective on the reactivity of π‐spacers in self‐immolative elimination reactions | 1-gen-2024 | Padula, Daniele | - | |
| Molecular geometry impact on deep learning predictions of inverted singlet–triplet gaps | 1-gen-2024 | Barneschi, Leonardo; Rotondi, Leonardo; Padula, Daniele | - | |
| Fast Nonradiative Decay Paths in Organic Solar Cells: Implications for Designing More Efficient Photovoltaic Systems | 1-gen-2024 | Landi, Alessandro; Padula, Daniele; Peluso, Andrea | - | |
| Genesis of the Chirality of Polythiophene Aggregates from Classical Molecular Dynamics | 1-gen-2024 | Romagnoli, Noemi; Padula, Daniele | - | |
| Discriminating Clockwise and Counterclockwise Photoisomerization Paths in Achiral Photoswitches by Excited-State Electronic Circular Dichroism | 1-gen-2024 | Padula, Daniele | - | |
| Formation of electron traps in semiconducting polymers via a slow triple-encounter between trap precursor particles | 1-gen-2024 | Sedghi, Mohammad; Vael, Camilla; Hu, Wei-Hsu; Bauer, Michael; Padula, Daniele; Landi, Alessandro; Lukovic, Mirko; Diethelm, Matthias; Wetzelaer, Gert-Jan; Blom, Paul W. M.; Nüesch, Frank; Hany, Roland | - | |
| Assessing alkyl side chain effects on electron transport properties of Y6-derived non-fullerene acceptors | 1-gen-2023 | Padula, D.; Landi, A.; Prampolini, G. | - | |
| The OpenMolcas Web: a community-driven approach to advancing computational chemistry | 1-gen-2023 | Li Manni, Giovanni; Fdez Galván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I; Broer, Ria; Cacciari, Roberto; Calio, Paul B; Carlson, Rebecca K; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F; Chilton, Nicholas F; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S; Feng, Rulin; Ferré, Nicolas; Filatov Gulak, Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R; Hermes, Matthew R; Hoyer, Chad E; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S; Khamesian, Marjan; King, Daniel S; Kochetov, Vladislav; Krośnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; López Ríos, Pablo; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C D; Montorsi, Francesco; Mörchen, Maximilian; Nenov, Artur; Nguyen, Vu Ha Anh; Nishimoto, Yoshio; Oakley, Meagan S; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Phung, Quan Manh; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuán, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sánchez-Mansilla, Aitor; Sand, Andrew M; Schapiro, Igor; Scott, Thais R; Segarra-Martí, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K; Straatsma, Tjerk P; Sørensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voß, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J Patrick; Lindh, Roland | - | |
| Automated QM/MM screening of rhodopsin variants with enhanced fluorescence | 1-gen-2023 | Pedraza-González, Laura; Barneschi, Leonardo; Marszałek, Michał; Padula, Daniele; De Vico, Luca; Olivucci, Massimo | - | |
| Identification of unknown inverted singlet-triplet cores by high-throughput virtual screening | 1-gen-2023 | Omar, Ömer H.; Xie, Xiaoyu; Troisi, Alessandro; Padula, Daniele | - | |
| Towards a fast machine-learning-assisted prediction of the mechanoelectric response in organic crystals | 1-gen-2023 | Padula, D.; Barneschi, L.; Peluso, A.; Cinaglia, T.; Landi, A. | - | |
| Optimising conformational effects on thermally activated delayed fluorescence | 1-gen-2022 | Landi, Alessandro; Padula, Daniele | - | |
| Mechanistic Aspects of the Asymmetric Transfer Hydrogenation in the Manufacture of Noradrenaline | 1-gen-2022 | Scorzelli, F.; Tassone, G.; Padula, D.; Zacche, M. | - | |
| Accurate quantum-mechanically derived force-fields through a fragment-based approach: balancing specificity and transferability in the prediction of self-assembly in soft matter | 1-gen-2022 | Greff da Silveira, Leandro; Livotto, Paolo Roberto; Padula, Daniele; Vilhena, J G; Prampolini, Giacomo | - | |
| Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds | 1-gen-2022 | Omar, Oh.; Nematiaram, T.; Troisi, A.; Padula, D. | - |
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file disponibili solo agli amministratori
- file sotto embargo
- nessun file disponibile