A Theory of Organic Bioelectronics Materials

Project Information

A-TO-B

Grant agreement ID: 101020369

DOI

10.3030/101020369

EC signature date 24 May 2021

Start date 1 October 2021

End date 30 September 2026

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 2 257 300,00

EU contribution

€ 2 257 300,00

Coordinated by

THE UNIVERSITY OF LIVERPOOL
United Kingdom

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (26)

Mapping the Structure-Function Landscape of Semiconducting Polymers

Author(s): Hesam Makki, Colm Burke, Christian B. Nielsen, Alessandro Troisi
Published in: Materials Horizon, 2026, ISSN 2051-6347
Publisher: 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

Author(s): Teodoro Pizza, Amedeo Capobianco, Alessandro Troisi
Published in: The Journal of Physical Chemistry Letters, Issue 16, 2025, Page(s) 3056-3062, ISSN 1948-7185
Publisher: 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.

Author(s): Hesam Makki; Alessandro Troisi
Published in: J. Mater. Chem. C, 2022, ISSN 2050-7534
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2tc03158b

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

Author(s): Colm Burke, Alessandro Landi, Alessandro Troisi
Published in: Materials Horizons, Issue 11, 2024, Page(s) 5313-5319, ISSN 2051-6347
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4mh00706a

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

Author(s): Xia Wu, Bengt Tegner, Alessandro Troisi
Published in: Chemical Physics Reviews, Issue 7, 2026, ISSN 2688-4070
Publisher: 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

Author(s): A Colin-Molina, T Nematiaram, AMH Cheung, A Troisi, CD Frisbie
Published in: ACS Nano, 2024, ISSN 1936-0851
Publisher: American Chemical Society
DOI: 10.1021/acsnano.3c11327

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

Author(s): Amali G. Guruge, Hesam Makki, Alessandro Troisi
Published in: Macromolecules, Issue 59, 2026, Page(s) 1752-1762, ISSN 0024-9297
Publisher: 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

Author(s): Alessandro Landi; Maryam Reisjalali; Joshua D. Elliott; Micaela Matta; Paola Carbone; Alessandro Troisi
Published in: J. Mater. Chem. C, 2022, ISSN 2050-7534
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2tc05103f

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

Author(s): Robert Herzhoff, Laura Plein, Alessandro Troisi, Klaus Meerholz, Daniele Fazzi
Published in: Materials Horizons, Issue 12, 2025, Page(s) 7924-7936, ISSN 2051-6347
Publisher: 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.

Author(s): Maryam Reisjalali; Rex Manurung; Paola Carbone; Alessandro Troisi
Published in: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2022, ISSN 2058-9689
Publisher: RSC
DOI: 10.1039/d1me00165e

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

Author(s): Joshua D. Elliott; Mara Chiricotto; Alessandro Troisi; Paola Carbone
Published in: Carbon, 2023, ISSN 0008-6223
Publisher: 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

Author(s): Amali G. Guruge, Hesam Makki, Alessandro Troisi
Published in: Journal of Materials Chemistry C, 2024, ISSN 2050-7534
Publisher: 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

Author(s): Zixuan Wei, Hesam Makki, Paola Carbone, Alessandro Troisi
Published in: Journal of Chemical Theory and Computation, Issue 22, 2026, Page(s) 3061-3071, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.5c02111

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

Author(s): Marcos del Cueto; Charles Rawski-Furman; Juan Aragó; Enrique Ortí; Alessandro Troisi
Published in: J. Phys. Chem. C, 2022, ISSN 1932-7447
Publisher: 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

Author(s): Hesam Makki, Colm A. Burke, Alessandro Troisi
Published in: J. Phys. Chem. Lett., 2023, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02305

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

Author(s): Rex Manurung; Alessandro Troisi
Published in: J. Mater. Chem. C, 2022, ISSN 2050-7534
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2tc02527b

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

Author(s): 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
Published in: J. Am. Chem. Soc., 2022, ISSN 0002-7863
Publisher: American Chemical Society

Escape rate of a charge carrier from a semiconducting polymer chain

Author(s): Alessandro Troisi, Colm Burke
Published in: The Journal of Chemical Physics, Issue 162, 2025, ISSN 0021-9606
Publisher: 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

Author(s): H. Makki, C. Burke, A. Troisi
Published in: J. Chem. Theor. Comput., 2024, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c01417

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

Author(s): Johann Ostmeyer, Tahereh Nematiaram, Alessandro Troisi, Pavel Buividovich
Published in: Physical Review Applied, Issue 22, 2024, ISSN 2331-7019
Publisher: American Physical Society
DOI: 10.1103/physrevapplied.22.l031004

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

Author(s): 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
Published in: Journal of the American Chemical Society, Issue 146, 2024, Page(s) 21778-21790, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.4c06006

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

Author(s): Prodhan Suryoday, Rex Manurung, Alessandro Troisi
Published in: Adv. Funct. Mater., 2023, ISSN 1616-301X
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.202303234

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

Author(s): Colm Burke, Alessandro Troisi
Published in: Materials Horizons, Issue 12, 2025, Page(s) 9416-9431, ISSN 2051-6347
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/d5mh01079a

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

Author(s): Lois Smith, H. Ali Karimi-Varzaneh, Sebastian Finger, Giuliana Giunta, Alessandro Troisi, Paola Carbone
Published in: Macromolecules, 2024, ISSN 0024-9297
Publisher: American Chemical Society
DOI: 10.1021/acs.macromol.3c01764

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

Author(s): Suryoday Prodhan, Alessandro Troisi
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 10147-10157, ISSN 1549-9618
Publisher: 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

Author(s): Xia Wu, Xiaoyu Xie, Alessandro Troisi
Published in: Journal of Materials Chemistry C, Issue 12, 2024, Page(s) 18886-18892, ISSN 2050-7534
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4tc03511a