Sfoglia per Autore PADULA, DANIELE
A Computational Perspective on the Reactivity of π‐spacers in Self‐Immolative Elimination Reactions
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
Molecular Geometry Impact on Deep Learning Predictions of Inverted Singlet–Triplet Gaps
2024-01-01 Barneschi, Leonardo; Rotondi, Leonardo; Padula, Daniele
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
Assessing alkyl side chain effects on electron transport properties of Y6-derived non-fullerene acceptors
2023-01-01 Padula, D.; Landi, A.; Prampolini, G.
Identification of unknown inverted singlet-triplet cores by high-throughput virtual screening
2023-01-01 Omar, Ömer H; Xie, Xiaoyu; Troisi, Alessandro; Padula, Daniele
Fast Nonradiative Decay Paths in Organic Solar Cells: Implications for Designing More Efficient Photovoltaic Systems
2023-01-01 Landi, Alessandro; Padula, Daniele; Peluso, Andrea
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
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.
Mechanistic Aspects of the Asymmetric Transfer Hydrogenation in the Manufacture of Noradrenaline
2022-01-01 Scorzelli, F.; Tassone, G.; Padula, D.; Zacche, M.
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.
Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization
2022-01-01 Giannini, Samuele; Peng, Wei-Tao; Cupellini, Lorenzo; Padula, Daniele; Carof, Antoine; Blumberger, Jochen
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
Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin
2022-01-01 Palombo, Riccardo; Barneschi, Leonardo; Pedraza-González, Laura; Padula, Daniele; Schapiro, Igor; Olivucci, Massimo
Optimising conformational effects on thermally activated delayed fluorescence
2022-01-01 Landi, Alessandro; Padula, Daniele
Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol
2022-01-01 Pedraza-González, Laura; Barneschi, Leonardo; Padula, Daniele; De Vico, Luca; Olivucci, Massimo
On the fluorescence enhancement of arch neuronal optogenetic reporters
2022-01-01 Barneschi, Leonardo; Marsili, Emanuele; Pedraza-González, Laura; Padula, Daniele; De Vico, Luca; Kaliakin, Danil; Blanco-González, Alejandro; Ferré, Nicolas; Huix-Rotllant, Miquel; Filatov, Michael; Olivucci, Massimo
Shortwave infrared-absorbing squaraine dyes for all-organic optical upconversion devices
2021-01-01 Strassel, K.; Hu, W. -H.; Osbild, S.; Padula, D.; Rentsch, D.; Yakunin, S.; Shynkarenko, Y.; Kovalenko, M.; Nuesch, F.; Hany, R.; Bauer, M.
Computational identification of novel families of nonfullerene acceptors by modification of known compounds
2021-01-01 Zhao, Z. -W.; Omar, Oh.; Padula, D.; Geng, Y.; Troisi, A.
Carrier Tunneling from Charge Transfer States in Organic Photovoltaic Cells
2021-01-01 Devizis, A.; Gelzinis, A.; Chmeliov, J.; Diethelm, M.; Endriukaitis, L.; Padula, D.; Hany, R.
| Titolo | Data di pubblicazione | Autore(i) | File | Abstract |
|---|---|---|---|---|
| A Computational Perspective on the Reactivity of π‐spacers in Self‐Immolative Elimination Reactions | 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 | - | |
| Molecular Geometry Impact on Deep Learning Predictions of Inverted Singlet–Triplet Gaps | 1-gen-2024 | Barneschi, Leonardo; Rotondi, Leonardo; Padula, Daniele | - | |
| 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 | - | |
| Assessing alkyl side chain effects on electron transport properties of Y6-derived non-fullerene acceptors | 1-gen-2023 | Padula, D.; Landi, A.; Prampolini, G. | - | |
| Identification of unknown inverted singlet-triplet cores by high-throughput virtual screening | 1-gen-2023 | Omar, Ömer H; Xie, Xiaoyu; Troisi, Alessandro; Padula, Daniele | - | |
| Fast Nonradiative Decay Paths in Organic Solar Cells: Implications for Designing More Efficient Photovoltaic Systems | 1-gen-2023 | Landi, Alessandro; Padula, Daniele; Peluso, Andrea | - | |
| 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 | - | |
| 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. | - | |
| Mechanistic Aspects of the Asymmetric Transfer Hydrogenation in the Manufacture of Noradrenaline | 1-gen-2022 | Scorzelli, F.; Tassone, G.; Padula, D.; Zacche, M. | - | |
| 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. | - | |
| Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization | 1-gen-2022 | Giannini, Samuele; Peng, Wei-Tao; Cupellini, Lorenzo; Padula, Daniele; Carof, Antoine; Blumberger, Jochen | - | |
| 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 | - | |
| Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin | 1-gen-2022 | Palombo, Riccardo; Barneschi, Leonardo; Pedraza-González, Laura; Padula, Daniele; Schapiro, Igor; Olivucci, Massimo | - | |
| Optimising conformational effects on thermally activated delayed fluorescence | 1-gen-2022 | Landi, Alessandro; Padula, Daniele | - | |
| Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol | 1-gen-2022 | Pedraza-González, Laura; Barneschi, Leonardo; Padula, Daniele; De Vico, Luca; Olivucci, Massimo | - | |
| On the fluorescence enhancement of arch neuronal optogenetic reporters | 1-gen-2022 | Barneschi, Leonardo; Marsili, Emanuele; Pedraza-González, Laura; Padula, Daniele; De Vico, Luca; Kaliakin, Danil; Blanco-González, Alejandro; Ferré, Nicolas; Huix-Rotllant, Miquel; Filatov, Michael; Olivucci, Massimo | - | |
| Shortwave infrared-absorbing squaraine dyes for all-organic optical upconversion devices | 1-gen-2021 | Strassel, K.; Hu, W. -H.; Osbild, S.; Padula, D.; Rentsch, D.; Yakunin, S.; Shynkarenko, Y.; Kovalenko, M.; Nuesch, F.; Hany, R.; Bauer, M. | - | |
| Computational identification of novel families of nonfullerene acceptors by modification of known compounds | 1-gen-2021 | Zhao, Z. -W.; Omar, Oh.; Padula, D.; Geng, Y.; Troisi, A. | - | |
| Carrier Tunneling from Charge Transfer States in Organic Photovoltaic Cells | 1-gen-2021 | Devizis, A.; Gelzinis, A.; Chmeliov, J.; Diethelm, M.; Endriukaitis, L.; Padula, D.; Hany, R. | - |
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