A Theory of Organic Bioelectronics Materials

Información del proyecto

A-TO-B

Identificador del acuerdo de subvención: 101020369

DOI

10.3030/101020369

Fecha de la firma de la CE 24 Mayo 2021

Fecha de inicio 1 Octubre 2021

Fecha de finalización 30 Septiembre 2026

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 2 257 300,00

Aportación de la UE

€ 2 257 300,00

Coordinado por

THE UNIVERSITY OF LIVERPOOL
United Kingdom

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (26)

Mapping the Structure-Function Landscape of Semiconducting Polymers

Autores: Hesam Makki, Colm Burke, Christian B. Nielsen, Alessandro Troisi
Publicado en: Materials Horizon, 2026, ISSN 2051-6347
Editor: 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

Autores: Teodoro Pizza, Amedeo Capobianco, Alessandro Troisi
Publicado en: The Journal of Physical Chemistry Letters, Edición 16, 2025, Página(s) 3056-3062, ISSN 1948-7185
Editor: 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.

Autores: Hesam Makki; Alessandro Troisi
Publicado en: J. Mater. Chem. C, 2022, ISSN 2050-7534
Editor: Royal Society of Chemistry
DOI: 10.1039/d2tc03158b

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

Autores: Colm Burke, Alessandro Landi, Alessandro Troisi
Publicado en: Materials Horizons, Edición 11, 2024, Página(s) 5313-5319, ISSN 2051-6347
Editor: Royal Society of Chemistry
DOI: 10.1039/d4mh00706a

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

Autores: Xia Wu, Bengt Tegner, Alessandro Troisi
Publicado en: Chemical Physics Reviews, Edición 7, 2026, ISSN 2688-4070
Editor: 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

Autores: A Colin-Molina, T Nematiaram, AMH Cheung, A Troisi, CD Frisbie
Publicado en: ACS Nano, 2024, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.3c11327

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

Autores: Amali G. Guruge, Hesam Makki, Alessandro Troisi
Publicado en: Macromolecules, Edición 59, 2026, Página(s) 1752-1762, ISSN 0024-9297
Editor: 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

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

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

Autores: Robert Herzhoff, Laura Plein, Alessandro Troisi, Klaus Meerholz, Daniele Fazzi
Publicado en: Materials Horizons, Edición 12, 2025, Página(s) 7924-7936, ISSN 2051-6347
Editor: 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.

Autores: Maryam Reisjalali; Rex Manurung; Paola Carbone; Alessandro Troisi
Publicado en: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2022, ISSN 2058-9689
Editor: RSC
DOI: 10.1039/d1me00165e

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

Autores: Joshua D. Elliott; Mara Chiricotto; Alessandro Troisi; Paola Carbone
Publicado en: Carbon, 2023, ISSN 0008-6223
Editor: 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

Autores: Amali G. Guruge, Hesam Makki, Alessandro Troisi
Publicado en: Journal of Materials Chemistry C, 2024, ISSN 2050-7534
Editor: 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

Autores: Zixuan Wei, Hesam Makki, Paola Carbone, Alessandro Troisi
Publicado en: Journal of Chemical Theory and Computation, Edición 22, 2026, Página(s) 3061-3071, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.5c02111

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

Autores: Marcos del Cueto; Charles Rawski-Furman; Juan Aragó; Enrique Ortí; Alessandro Troisi
Publicado en: J. Phys. Chem. C, 2022, ISSN 1932-7447
Editor: 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

Autores: Hesam Makki, Colm A. Burke, Alessandro Troisi
Publicado en: J. Phys. Chem. Lett., 2023, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02305

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

Autores: Rex Manurung; Alessandro Troisi
Publicado en: J. Mater. Chem. C, 2022, ISSN 2050-7534
Editor: Royal Society of Chemistry
DOI: 10.1039/d2tc02527b

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

Autores: 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
Publicado en: J. Am. Chem. Soc., 2022, ISSN 0002-7863
Editor: American Chemical Society

Escape rate of a charge carrier from a semiconducting polymer chain

Autores: Alessandro Troisi, Colm Burke
Publicado en: The Journal of Chemical Physics, Edición 162, 2025, ISSN 0021-9606
Editor: 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

Autores: H. Makki, C. Burke, A. Troisi
Publicado en: J. Chem. Theor. Comput., 2024, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c01417

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

Autores: Johann Ostmeyer, Tahereh Nematiaram, Alessandro Troisi, Pavel Buividovich
Publicado en: Physical Review Applied, Edición 22, 2024, ISSN 2331-7019
Editor: American Physical Society
DOI: 10.1103/physrevapplied.22.l031004

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

Autores: 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
Publicado en: Journal of the American Chemical Society, Edición 146, 2024, Página(s) 21778-21790, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.4c06006

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

Autores: Prodhan Suryoday, Rex Manurung, Alessandro Troisi
Publicado en: Adv. Funct. Mater., 2023, ISSN 1616-301X
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.202303234

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

Autores: Colm Burke, Alessandro Troisi
Publicado en: Materials Horizons, Edición 12, 2025, Página(s) 9416-9431, ISSN 2051-6347
Editor: Royal Society of Chemistry (RSC)
DOI: 10.1039/d5mh01079a

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

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

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

Autores: Suryoday Prodhan, Alessandro Troisi
Publicado en: Journal of Chemical Theory and Computation, Edición 20, 2024, Página(s) 10147-10157, ISSN 1549-9618
Editor: 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

Autores: Xia Wu, Xiaoyu Xie, Alessandro Troisi
Publicado en: Journal of Materials Chemistry C, Edición 12, 2024, Página(s) 18886-18892, ISSN 2050-7534
Editor: Royal Society of Chemistry
DOI: 10.1039/d4tc03511a