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Number of items: 52.


Nematiaram, Tahereh, Padula, Daniele and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2021) Bright Frenkel Excitons in Molecular Crystals: A Survey. CHEMISTRY OF MATERIALS, 33 (9). pp. 3368-3378.


Padula, Daniele, Lee, Myeong H ORCID: 0000-0002-8387-8649, Claridge, Kirsten and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2017) Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics. JOURNAL OF PHYSICAL CHEMISTRY B, 121 (43). pp. 10026-10035.


Padula, Daniele, Simpson, Jack D and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2019) Combining electronic and structural features in machine learning models to predict organic solar cells properties. MATERIALS HORIZONS, 6 (2). pp. 343-349.


Zhao, Zhi-Wen, Omar, Omer H ORCID: 0000-0002-5073-4999, Padula, Daniele, Geng, Yun and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2021) Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12 (20). pp. 5009-5015.


del Cueto, Marcos, Rawski-Furman, Charles, Arago, Juan, Orti, Enrique and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2022) Data-Driven Analysis of Hole-Transporting Materials for Perovskite Solar Cells Performance. JOURNAL OF PHYSICAL CHEMISTRY C, 126 (31). pp. 13053-13061.


Claridge, Kirsten and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2019) Developing Consistent Molecular Dynamics Force Fields for Biological Chromophores via Force Matching. JOURNAL OF PHYSICAL CHEMISTRY B, 123 (2). pp. 428-438.


Reisjalali, Maryam, Manurung, Rex, Carbone, Paola and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2022) Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors. MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7 (3). pp. 294-305.


Elliott, Joshua D, Chiricotto, Mara, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Carbone, Paola (2023) Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations. CARBON, 207. pp. 292-304.


Zhao, Zhi-Wen, del Cueto, Marcos, Geng, Yun and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2020) Effect of Increasing the Descriptor Set on Machine Learning Prediction of Small Molecule-Based Organic Solar Cells. Chemistry of Materials, 32 (18). pp. 7777-7787.


Geng, Yun, Lee, Myeong H ORCID: 0000-0002-8387-8649 and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2017) Effect of Infrared Pulse Excitation on the Bound Charge-Transfer State of Photovoltaic Interfaces. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8 (19). pp. 4872-4877.


Keene, Scott T, Michaels, Wesley, Melianas, Armantas, Quill, Tyler J, Fuller, Elliot J, Giovannitti, Alexander, McCulloch, Iain, Talin, A Alec, Tassone, Christopher J, Qin, Jian et al (show 2 more authors) (2022) Efficient Electronic Tunneling Governs Transport in Conducting Polymer-Insulator Blends. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144 (23). pp. 10368-10376.


Omar, Ömer H ORCID: 0000-0002-5073-4999, Padula, Daniele and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2020) Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity. Chemphotochem, 4 (10). pp. 5223-5229.


Moser, Maximilian, Savagian, Lisa R, Savva, Achilleas, Matta, Micaela ORCID: 0000-0002-9852-3154, Ponder, James F, Hidalgo, Tania Cecilia, Ohayon, David, Hallani, Rawad, Reisjalali, Maryam, Troisi, Alessandro ORCID: 0000-0002-5447-5648 et al (show 4 more authors) (2020) Ethylene Glycol-Based Side Chain Length Engineering in Polythiophenes and its Impact on Organic Electrochemical Transistor Performance. Chemistry of Materials, 32 (15). pp. 6618-6628.


Xie, Xiaoyu, Santana-Bonilla, Alejandro, Fang, Weihai, Liu, Chungen, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Ma, Haibo (2019) Exciton-Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15 (6). pp. 3721-3729.


Pirrotta, Alessandro, Solomon, Gemma C, Franco, Ignacio and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2017) Excitonic Coupling Modulated by Mechanical Stimuli. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8 (18). pp. 4326-4332.


Landi, Alessandro, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Peluso, Andrea (2019) Explaining different experimental hole mobilities: influence of polymorphism on dynamic disorder in pentacene. JOURNAL OF MATERIALS CHEMISTRY C, 7 (31). pp. 9665-9670.


Zhao, Zhi-Wen, Troisi, Alessandro ORCID: 0000-0002-5447-5648, Geng, Yun, Wang, Xiao-Fei and Su, Zhong-Min (2020) Exploring Charge Dissociation in a Statistical Sample of Active-Layer Models of an Organic Solar Cell. The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 124 (34). pp. 18840-18846.


Nematiaram, Tahereh and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2022) Feasibility of p-Doped Molecular Crystals as Transparent Conductive Electrodes via Virtual Screening. CHEMISTRY OF MATERIALS, 34 (9). pp. 4050-4061.


Prodhan, Suryoday ORCID: 0000-0002-9000-2928, Manurung, Rex and Troisi, Alessandro (2023) From monomer sequence to charge mobility in semiconductor polymers via model reduction. Advanced Functional Materials, 33 (36).


Omar, Omer H ORCID: 0000-0002-5073-4999, del Cueto, Marcos, Nematiaram, Tahereh and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2021) High-throughput virtual screening for organic electronics: a comparative study of alternative strategies. JOURNAL OF MATERIALS CHEMISTRY C, 9 (39). pp. 13557-13583.


Claridge, Kirsten, Padula, Daniele and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2018) How fine-tuned for energy transfer is the environmental noise produced by proteins around biological chromophores? PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (25). pp. 17279-17288.


Omar, Ömer H ORCID: 0000-0002-5073-4999, Xie, Xiaoyu ORCID: 0000-0002-0644-5460, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Padula, Daniele ORCID: 0000-0002-7171-7928 (2023) Identification of Unknown Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening. Journal of the American Chemical Society, 145 (36). pp. 19790-19799.


Xie, Xiaoyu and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2023) Identification via Virtual Screening of Emissive Molecules with a Small Exciton-Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization. The journal of physical chemistry letters, 14 (17). pp. 4119-4126.


Fornari, Rocco P, Rowe, Patrick, Padula, Daniele and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2017) Importance and Nature of Short-Range Excitonic Interactions in Light Harvesting Complexes and Organic Semiconductors. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13 (8). pp. 3754-3763.


Reisjalali, Maryam (2022) Investigating Local Structuring of Organic Semiconductors via Accelerated Classical Molecular Dynamics Simulation Methods. PhD thesis, University of Liverpool.


Zhao, Zhi-Wen, Del Cueto, Marcos ORCID: 0000-0001-7744-8530 and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2022) Limitations of machine learning models when predicting compounds with completely new chemistries: possible improvements applied to the discovery of new non-fullerene acceptors. Digital discovery, 1 (3). pp. 266-276.


Reisjalali, Maryam, Burgos-Marmol, J Javier ORCID: 0000-0003-1861-2657, Manurung, Rex and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2021) Local structuring of diketopyrrolopyrrole (DPP)-based oligomers from molecular dynamics simulations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23 (35). pp. 19693-19707.


Makki, Hesam ORCID: 0000-0003-4296-5022, Burke, Colm A and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2023) Microstructural Model of Indacenodithiophene-<i>co</i>-benzothiadiazole Polymer: π-Crossing Interactions and Their Potential Impact on Charge Transport. The journal of physical chemistry letters, 14 (39). pp. 8867-8873.


Nematiaram, Tahereh and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2020) Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of experiments. JOURNAL OF CHEMICAL PHYSICS, 152 (19). 190902-.


Makki, Hesam ORCID: 0000-0003-4296-5022 and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2022) Morphology of conducting polymer blends at the interface of conducting and insulating phases: insight from PEDOT:PSS atomistic simulations. JOURNAL OF MATERIALS CHEMISTRY C, 10 (42). pp. 16126-16137.


Xie, Xiaoyu, Santana-Bonilla, Alejandro and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2018) Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14 (7). pp. 3752-3762.


Zhao, Ke, Omar, Ömer H ORCID: 0000-0002-5073-4999, Nematiaram, Tahereh, Padula, Daniele and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2021) Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design. Journal of Materials Chemistry C, 9 (9). pp. 3324-3333.


Nematiaram, Tahereh, Padula, Daniele, Landi, Alessandro and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2020) On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It. ADVANCED FUNCTIONAL MATERIALS, 30 (30). p. 2001906.


Omar, Omer H, Nematiaram, Tahereh, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Padula, Daniele (2022) Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds. SCIENTIFIC DATA, 9 (1). 54-.


Nematiaram, Tahereh, Ciuchi, Sergio, Xie, Xiaoyu, Fratini, Simone and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2019) Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory. JOURNAL OF PHYSICAL CHEMISTRY C, 123 (12). pp. 6989-6997.


Elliott, Joshua D, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Carbone, Paola (2020) A QM/MD Coupling Method to Model the Ion-Induced Polarization of Graphene. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (8). pp. 5253-5263.


White, Thomas W, Martsinovich, Natalia, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Costantini, Giovanni (2018) Quantifying the "Subtle Interplay" between Intermolecular and Molecule-Substrate Interactions in Molecular Assembly on Surfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 122 (31). pp. 17954-17962.


Landi, Alessandro, Peluso, Andrea and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2021) Quantitative Prediction of the Electro-Mechanical Response in Organic Crystals. Advanced Materials, 33 (12). e2008049-.


Landi, Alessandro and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2018) Rapid Evaluation of Dynamic Electronic Disorder in Molecular Semiconductors. JOURNAL OF PHYSICAL CHEMISTRY C, 122 (32). pp. 18336-18345.


Shi, Lei ORCID: 0000-0002-5359-7862, Xie, Xiaoyu and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2022) Rapid calculation of internal conversion and intersystem crossing rate for organic materials discovery. JOURNAL OF CHEMICAL PHYSICS, 157 (13). 134106-.


Matta, Micaela ORCID: 0000-0002-9852-3154, Pezzella, Alessandro ORCID: 0000-0001-6925-922X and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2019) Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors.


Matta, Micaela ORCID: 0000-0002-9852-3154, Pezzella, Alessandro and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2020) Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors. The journal of physical chemistry letters, 11 (3). pp. 1045-1051.


Manurung, Rex and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2022) Screening semiconducting polymers to discover design principles for tuning charge carrier mobility. JOURNAL OF MATERIALS CHEMISTRY C, 10 (38). pp. 14319-14333.


Warr, Daniel A, Perdigao, Luis MA, Pinfold, Harry, Blohm, Jonathan, Stringer, David, Leventis, Anastasia, Bronstein, Hugo, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Costantini, Giovanni (2018) Sequencing conjugated polymers by eye. SCIENCE ADVANCES, 4 (6). eaas9543-.


Landi, Alessandro, Reisjalali, Maryam, Elliott, Joshua D, Matta, Micaela ORCID: 0000-0002-9852-3154, Carbone, Paola and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2023) Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model. JOURNAL OF MATERIALS CHEMISTRY C, 11 (24). pp. 8062-8073.


Padula, Daniele, Omar, Omer H ORCID: 0000-0002-5073-4999, Nematiaram, Tahereh and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2019) Singlet fission molecules among known compounds: finding a few needles in a haystack. Energy and Environmental Science, 12 (8). pp. 2412-2416.


Nematiaram, Tahereh and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2020) Strategies to reduce the dynamic disorder in molecular semiconductors. Materials Horizons, 7 (11). pp. 2922-2928.


Zhao, Huijuan, Zhao, Yingbo, Song, Yinxuan, Zhou, Ming, Lv, Wei, Tao, Liu, Feng, Yuzhang, Song, Biying, Ma, Yue, Zhang, Junqing et al (show 16 more authors) (2019) Strong optical response and light emission from a monolayer molecular crystal. NATURE COMMUNICATIONS, 10 (1). 5589-.


Knee, George C, Rowe, Patrick, Smith, Luke D, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Datta, Animesh (2017) Structure-Dynamics Relation in Physically-Plausible Multi-Chromophore Systems. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8 (10). pp. 2328-2333.


Li, Ping, Zhang, Houyu and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2018) Systematic Study of the Effect of Auxiliary Acceptors in D-A′-π-A Sensitizers Used on Dye-Sensitized Solar Cells. JOURNAL OF PHYSICAL CHEMISTRY C, 122 (42). pp. 23890-23898.


Sahu, Harikrishna, Rao, Weining, Troisi, Alessandro ORCID: 0000-0002-5447-5648 and Ma, Haibo (2018) Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors. Advanced Energy Materials, 8 (24). p. 1801032.


Claridge, Kirsten (2020) Towards Understanding Underlying Principles for Efficient Energy Transport in Biological Complexes. PhD thesis, University of Liverpool.

This list was generated on Sat Jan 27 06:50:54 2024 GMT.