プロフィール詳細

プロジェクトを作成

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Dr. Rocco Peter F.に依頼

Denmark

Freelance Computational Chemist and Editor with 10+years of experience

プロフィール概要

I have worked in academic research for more than 10 years, specializing in computational chemistry of organic semiconductors, polymers, and redox-active molecules.

専門分野

• ★ Computational Chemistry
• ☆ Physical Chemistry
• ☆ Semiconductors

サービス

• Writing
• Research
• Consulting
• Data & AI

Writing Technical Writing, Copywriting

Research Market Research, User Research, Meta-Research, Fact Checking, Gap Analysis, Gray Literature Search, Systematic Literature Review

Consulting Scientific and Technical Consulting

Data & AI Predictive Modeling, Statistical Analysis, Data Visualization

職務経験

Technical University of Denmark

- 現在

Postdoc

Technical University of Denmark

5月 2018 - 現在

学歴

Ph.D., Chemistry

University of Warwick

10月 2014 - 7月 2018

Photochemistry and Molecular Materials

University of Bologna

10月 2009 - 12月 2012

Chemistry of Materials

University of Bologna

10月 2006 - 10月 2009

認定資格

• Doctor of Philosophy in Chemistry

  University of Warwick

  7月 2018 - 現在

出版物

JOURNAL ARTICLE

Rocco Peter Fornari, Piotr de Silva (2021). A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials . Molecules.

Rocco Peter Fornari, Piotr de Silva (2021). A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials . Molecules.

Rocco Peter Fornari, Piotr Silva(2021). Molecular modeling of organic redox‐active battery materials . WIREs Computational Molecular Science. Wiley

Rocco Peter Fornari, Piotr de Silva(2021). Molecular modeling of organic redox-active battery materials . Wiley Interdisciplinary Reviews: Computational Molecular Science. 11. (2). JohnWiley & Sons Ltd.

Rocco Peter Fornari, Piotr de Silva(2021). A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials . Molecules. 26. (13). M D P I AG

Rocco Peter Fornari, Álvaro Miguel, Nuria García, Arghya Bhowmik, David Carrasco‐Busturia, Juan Maria García‐Lastra, Pilar Tiemblo(2020). Understanding the Molecular Structure of the Elastic and Thermoreversible AlCl 3 : Urea/Polyethylene Oxide Gel Electrolyte . ChemSusChem. 13. (20). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 5523--5530. Wiley

(2020). Molecular Engineering Strategies for Symmetric Aqueous Organic Redox Flow Batteries . ACS Materials Letters.

Rocco Peter Fornari, Álvaro Miguel, Nuria García, Arghya Bhowmik, David Carrasco-Busturia, Garcia-Lastra JM, Pilar Tiemblo(2020). Understanding the molecular structure of the elastic and thermoreversible AlCl3:urea/polyethylene oxide gel electrolyte . ChemSusChem. 13. (20). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 5523--5530. Chemistry Europe - European Chemical Societies Publishing

Rocco Peter Fornari, Murat Mesta, Johan Hjelm, Tejs Vegge, Piotr de Silva(2020). Molecular Engineering Strategies for Symmetric Aqueous Organic Redox Flow Batteries . ACS Materials Letters. 2. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 239--246. ACS Publications

Rocco P. Fornari, Piotr Silva(2019). Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers . Chemistry – A European Journal. 25. (64). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 14651--14658. Wiley

Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers @article{97d07701c07a41b18de655a3ebc2efef, title = "Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers", abstract = "We investigate the unusual electronic properties of directly linked 1,4‐polyanthraquinones (14PAQ). The dihedral angle between the anthraquinones{\textquoteright} (AQ) molecular planes is found to be close to 90°. Contrary to the prevailing notion that the interaction between orthogonal units is negligible due to the broken π‐electron conjugation, the couplings between neighboring AQ units are found not to have a minimum at 90° and to be much larger than expected. The unexpectedly large electronic coupling between orthogonal AQ units is explained by the interaction between the lone pairs of the carbonylic oxygen and the π system of the neighboring unit, which allows favorable overlap between frontier molecular orbitals at the orthogonal geometry. We show that this effect, which we describe computationally for the first time, can be strengthened by adding more quinone units. The effect of thermal fluctuations on the couplings is assessed through ab initio molecular dynamics simulations. The distributions of the couplings reveal that electron transport is resilient to dynamic disorder in all systems considered, while the hole couplings are much more sensitive to disorder. We describe lone pair‐π interactions as a previously largely overlooked conjugation mechanism to be incorporated in a new class of disorder‐resilient semiconducting redox polymers.", keywords = "Polyanthraquinone, Electronic couplings, Charge transport, Organic electronics, Polymer electrodes", author = "Fornari, {Rocco P.} and {de Silva}, Piotr", year = "2019", doi = "10.1002/chem.201903227", language = "English", volume = "25", pages = "14651--14658", journal = "Chemistry: A European Journal", issn = "0947-6539", publisher = "Wiley - V C H Verlag GmbH & Co. KGaA", number = "64", } . Chemistry: A European Journal.

Rocco P. Fornari, Patrick Rowe, Daniele Padula, Alessandro Troisi(2017). Importance and Nature of Short-Range Excitonic Interactions in Light Harvesting Complexes and Organic Semiconductors . Journal of Chemical Theory and Computation. 13. (8). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3754--3763. American Chemical Society ({ACS})

Rocco P. Fornari, Paul W. M. Blom, Alessandro Troisi(2017). How Many Parameters Actually Affect the Mobility of Conjugated Polymers? . Physical Review Letters. 118. (8). American Physical Society ({APS})

Rocco P. Fornari, Juan Aragó, Alessandro Troisi(2016). Exciton Dynamics in Phthalocyanine Molecular Crystals . The Journal of Physical Chemistry C. 120. (15). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 7987--7996. American Chemical Society ({ACS})

Rocco P. Fornari, Juan Aragó, Alessandro Troisi(2015). A very general rate expression for charge hopping in semiconducting polymers . The Journal of Chemical Physics. 142. (18). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 184105. {AIP} Publishing

Rocco P. Fornari, Alessandro Troisi(2014). Narrower Bands with Better Charge Transport: The Counterintuitive Behavior of Semiconducting Copolymers . Advanced Materials. 26. (45). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 7627--7631. Wiley

Rocco P. Fornari, Alessandro Troisi(2014). Theory of charge hopping along a disordered polymer chain . Physical Chemistry Chemical Physics. 16. (21). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 9997. Royal Society of Chemistry ({RSC})

Eugenio Di Donato, Rocco P. Fornari, Simone Di Motta, Yan Li, Zhaohui Wang, Fabrizia Negri(2010). n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors . The Journal of Physical Chemistry B. 114. (16). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 5327--5334. American Chemical Society ({ACS})

DATA SET

Rocco Peter Fornari, Piotr de Silva (2021). Data for "A computational protocol combining DFT and cheminformatics for prediction of pH-dependent redox potentials" . figshare.