Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors?

Autor: Otello Maria Roscioni, Matteo Ricci, Claudio Zannoni, Gabriele D’Avino

Publikováno v: The Journal of Physical Chemistry C. 127:9225-9235

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3ee34163f020f337a1f5335bebfee70a
https://doi.org/10.1021/acs.jpcc.2c08862

Design Rules to Maximize Charge-Carrier Mobility along Conjugated Polymer Chains

Autor: Jing Qiu, Otello Maria Roscioni, Matteo Ricci, David Beljonne, Linjun Wang, Suryoday Prodhan

Publikováno v: The Journal of Physical Chemistry Letters. 11:6519-6525

The emergence of polymeric materials displaying high charge-carrier mobility values despite poor interchain structural order has spawned a renewal of interest in the identification of structure-property relationships pertaining to the transport of ch

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::754b1dff892cc5c91e9118c63c92d709
https://doi.org/10.1021/acs.jpclett.0c01793

Anisotropic Electrostatic Interactions in Coarse-Grained Water Models to Enhance the Accuracy and Speed-Up Factor of Mesoscopic Simulations

Autor: Otello Maria Roscioni, Matteo Fasano, Matteo Ricci, Francesco Maria Bellussi

Publikováno v: The Journal of Physical Chemistry. B

Water models with realistic physical-chemical properties are essential to study a variety of biomedical processes or engineering technologies involving molecules or nanomaterials. Atomistic models of water are constrained by the feasible computationa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::819e2a9d2eb68043f414a9010601c1cb
http://hdl.handle.net/11583/2937058

Host dependence of the electron affinity of molecular dopants

Autor: Otello Maria Roscioni, Marie Anderson, Gabriele D'Avino, Jing Li, Wolfgang Wenzel, Pascal Friederich, Gabriele Kociok-Köhn, David Beljonne, Xavier Blase, Claudio Zannoni, Enrico Da Como, Ivan Duchemin

Publikováno v: Materials Horizons
Materials Horizons, cRoyal Society of Chemistry, 2019, 6 (1), pp.107-114. ⟨10.1039/c8mh00921j⟩
Materials Horizons, 2019, 6 (1), pp.107-114. ⟨10.1039/c8mh00921j⟩
Materials Horizons, 6 (1), 107–114

International audience; Charge carriers energetics is key in electron transfer processes such as those that enable the electrical doping of organic semiconductors. In this study, we take advantage of the quantitative accuracy of embedded GW calculati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1420864beddc1ed0016b219eca39a599
https://hal.archives-ouvertes.fr/hal-01908090/document

Multiscale Modeling of the Electrostatic Impact of Self-Assembled Monolayers used as Gate Dielectric Treatment in Organic Thin-Film Transistors

Autor: Claudio Zannoni, Alexander Mityashin, Otello Maria Roscioni, Luca Muccioli, Jan Genoe, Paul Heremans, Dimitri Janssen, Jérôme Cornil, Soeren Steudel, Victor Geskin

Publikováno v: ACS Applied Materials & Interfaces. 6:15372-15378

This study sheds light on the microscopic mechanisms by which self-assembled monolayers (SAMs) determine the onset voltage in organic thin-film transistors (OTFTs). Experiments and modeling are combined to investigate the self-assembly and electrosta

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6107cb1a1daabb819fd352e1d97e7c29
https://doi.org/10.1021/am503873f