A Theory of Organic Bioelectronics Materials

Informacje na temat projektu

A-TO-B

Identyfikator umowy o grant: 101020369

DOI

10.3030/101020369

Data podpisania przez KE 24 Maja 2021

Data rozpoczęcia 1 Października 2021

Data zakończenia 30 Września 2026

Finansowanie w ramach

• EXCELLENT SCIENCE - European Research Council (ERC)

Koszt całkowity

€ 2 257 300,00

Wkład UE

€ 2 257 300,00

Koordynowany przez

THE UNIVERSITY OF LIVERPOOL
United Kingdom

CORDIS oferuje możliwość skorzystania z odnośników do publicznie dostępnych publikacji i rezultatów projektów realizowanych w ramach programów ramowych HORYZONT.

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Publikacje

Peer reviewed articles (26)

Mapping the Structure-Function Landscape of Semiconducting Polymers

Autorzy: Hesam Makki, Colm Burke, Christian B. Nielsen, Alessandro Troisi
Opublikowane w: Materials Horizon, 2026, ISSN 2051-6347
Wydawca: Royal Society of Chemistry
DOI: 10.26434/chemrxiv-2025-95vnl

The Importance of High-Frequency Modes in the Prediction of RISC Rates for TADF Molecules

Autorzy: Teodoro Pizza, Amedeo Capobianco, Alessandro Troisi
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 16, 2025, Strona(/y) 3056-3062, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.5c00176

Morphology of conducting polymer blends at the interface of conducting and insulating phases: insight from PEDOT:PSS atomistic simulations.

Autorzy: Hesam Makki; Alessandro Troisi
Opublikowane w: J. Mater. Chem. C, 2022, ISSN 2050-7534
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2tc03158b

The dynamic nature of electrostatic disorder in organic mixed ionic and electronic conductors

Autorzy: Colm Burke, Alessandro Landi, Alessandro Troisi
Opublikowane w: Materials Horizons, Numer 11, 2024, Strona(/y) 5313-5319, ISSN 2051-6347
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d4mh00706a

High-throughput virtual screening for organic electronics: From energy levels to advanced properties and physical insight

Autorzy: Xia Wu, Bengt Tegner, Alessandro Troisi
Opublikowane w: Chemical Physics Reviews, Numer 7, 2026, ISSN 2688-4070
Wydawca: AIP Publishing
DOI: 10.1063/5.0293502

The Conductance Isotope Effect in Oligophenylene Imine Molecular Wires Depends on the Number and Spacing of 13C-Labeled Phenylene Rings

Autorzy: A Colin-Molina, T Nematiaram, AMH Cheung, A Troisi, CD Frisbie
Opublikowane w: ACS Nano, 2024, ISSN 1936-0851
Wydawca: American Chemical Society
DOI: 10.1021/acsnano.3c11327

Morphological Changes in PEDOT:PSS under Electrolytes, Dopamine, and PEG-400 Exposure: A Molecular Simulation Perspective

Autorzy: Amali G. Guruge, Hesam Makki, Alessandro Troisi
Opublikowane w: Macromolecules, Numer 59, 2026, Strona(/y) 1752-1762, ISSN 0024-9297
Wydawca: American Chemical Society
DOI: 10.1021/acs.macromol.5c02727

Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model

Autorzy: Alessandro Landi; Maryam Reisjalali; Joshua D. Elliott; Micaela Matta; Paola Carbone; Alessandro Troisi
Opublikowane w: J. Mater. Chem. C, 2022, ISSN 2050-7534
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2tc05103f

Dynamics of disorder in mixed ionic–electronic transport in cross-linked non-conjugated redox polymers

Autorzy: Robert Herzhoff, Laura Plein, Alessandro Troisi, Klaus Meerholz, Daniele Fazzi
Opublikowane w: Materials Horizons, Numer 12, 2025, Strona(/y) 7924-7936, ISSN 2051-6347
Wydawca: Royal Society of Chemistry (RSC)
DOI: 10.1039/d5mh00610d

Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors.

Autorzy: Maryam Reisjalali; Rex Manurung; Paola Carbone; Alessandro Troisi
Opublikowane w: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2022, ISSN 2058-9689
Wydawca: RSC
DOI: 10.1039/d1me00165e

Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations

Autorzy: Joshua D. Elliott; Mara Chiricotto; Alessandro Troisi; Paola Carbone
Opublikowane w: Carbon, 2023, ISSN 0008-6223
Wydawca: Pergamon Press Ltd.
DOI: 10.1016/j.carbon.2023.03.019

Structural properties of conductive polymer blends interfaced with water: computational insights from PEDOT:PSS

Autorzy: Amali G. Guruge, Hesam Makki, Alessandro Troisi
Opublikowane w: Journal of Materials Chemistry C, 2024, ISSN 2050-7534
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d4tc03066d

Simulation of Charge Distribution and Microstructure in Semicrystalline Polymeric Ionic-Electronic Conductors Using Classical Simulation at Constant Electrochemical Potential

Autorzy: Zixuan Wei, Hesam Makki, Paola Carbone, Alessandro Troisi
Opublikowane w: Journal of Chemical Theory and Computation, Numer 22, 2026, Strona(/y) 3061-3071, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.5c02111

Data-Driven Analysis of Hole-Transporting Materials for Perovskite Solar Cells Performance

Autorzy: Marcos del Cueto; Charles Rawski-Furman; Juan Aragó; Enrique Ortí; Alessandro Troisi
Opublikowane w: J. Phys. Chem. C, 2022, ISSN 1932-7447
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpcc.2c04725

Microstructural Model of Indacenodithiophene-co-benzothiadiazole Polymer: π-Crossing Interactions and Their Potential Impact on Charge Transport

Autorzy: Hesam Makki, Colm A. Burke, Alessandro Troisi
Opublikowane w: J. Phys. Chem. Lett., 2023, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02305

Screening semiconducting polymers to discover design principles for tuning charge carrier mobility.

Autorzy: Rex Manurung; Alessandro Troisi
Opublikowane w: J. Mater. Chem. C, 2022, ISSN 2050-7534
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2tc02527b

Efficient Electronic Tunneling Governs Transport in Conducting Polymer-Insulator Blends.

Autorzy: Scott T. Keene; Wesley Michaels; Armantas Melianas; Tyler J. Quill; Elliot J. Fuller; Alexander Giovannitti; Iain McCulloch; A. Alec Talin; Christopher J. Tassone; Jian Qin; Alessandro Troisi; Alberto Salleo
Opublikowane w: J. Am. Chem. Soc., 2022, ISSN 0002-7863
Wydawca: American Chemical Society

Escape rate of a charge carrier from a semiconducting polymer chain

Autorzy: Alessandro Troisi, Colm Burke
Opublikowane w: The Journal of Chemical Physics, Numer 162, 2025, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0273118

From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery

Autorzy: H. Makki, C. Burke, A. Troisi
Opublikowane w: J. Chem. Theor. Comput., 2024, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.3c01417

First-principles quantum Monte Carlo study of charge-carrier mobility in organic molecular semiconductors

Autorzy: Johann Ostmeyer, Tahereh Nematiaram, Alessandro Troisi, Pavel Buividovich
Opublikowane w: Physical Review Applied, Numer 22, 2024, ISSN 2331-7019
Wydawca: American Physical Society
DOI: 10.1103/physrevapplied.22.l031004

Using Molecular Structure to Tune Intrachain and Interchain Charge Transport in Indacenodithiophene-Based Copolymers

Autorzy: Garrett LeCroy, Raja Ghosh, Parker Sommerville, Colm Burke, Hesam Makki, Kalee Rozylowicz, Christina Cheng, Mark Weber, Wissem Khelifi, Natalie Stingelin, Alessandro Troisi, Christine Luscombe, Frank C. Spano, Alberto Salleo
Opublikowane w: Journal of the American Chemical Society, Numer 146, 2024, Strona(/y) 21778-21790, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.4c06006

From Monomer Sequence to Charge Mobility in Semiconductor Polymers via Model Reduction

Autorzy: Prodhan Suryoday, Rex Manurung, Alessandro Troisi
Opublikowane w: Adv. Funct. Mater., 2023, ISSN 1616-301X
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.202303234

Models connecting microstructure and charge transport in disordered semiconducting polymers: from theories to digital design

Autorzy: Colm Burke, Alessandro Troisi
Opublikowane w: Materials Horizons, Numer 12, 2025, Strona(/y) 9416-9431, ISSN 2051-6347
Wydawca: Royal Society of Chemistry (RSC)
DOI: 10.1039/d5mh01079a

A Framework for a High Throughput Screening Method to Assess Polymer/Plasticizer Miscibility

Autorzy: Lois Smith, H. Ali Karimi-Varzaneh, Sebastian Finger, Giuliana Giunta, Alessandro Troisi, Paola Carbone
Opublikowane w: Macromolecules, 2024, ISSN 0024-9297
Wydawca: American Chemical Society
DOI: 10.1021/acs.macromol.3c01764

Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers

Autorzy: Suryoday Prodhan, Alessandro Troisi
Opublikowane w: Journal of Chemical Theory and Computation, Numer 20, 2024, Strona(/y) 10147-10157, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.4c01131

Calibration of several first excited state properties for organic molecules through systematic comparison of TDDFT with experimental spectra

Autorzy: Xia Wu, Xiaoyu Xie, Alessandro Troisi
Opublikowane w: Journal of Materials Chemistry C, Numer 12, 2024, Strona(/y) 18886-18892, ISSN 2050-7534
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d4tc03511a