Yasi Dai
Curriculum vitae e dichiarazione altri incarichi ex D.lgs. n.33/2013

RESEARCH INTERESTS

Modelling of excited states of molecules and molecular aggregates; properties of organic molecule showing diradical character; quantum-chemical calculations; computational chemistry

 

WORKING EXPERIENCE

02/2023 – 01/2025:

Department of Chemistry “Giacomo Ciamician”, University of Bologna | Bologna, Italy

Post-doc research fellow

 

EDUCATION

11/2019 – 01/2023

Alma Mater studiorum-University of Bologna | Bologna, Italy

PhD: 35^th cycle in Chemistry

Thesis Title: Modelling the influence of diradical character and aggregation on conjugated molecular materials

Thesis defended on 19^th June 2023

12/2016 – 07/2019

Alma Mater studiorum-University of Bologna | Bologna, Italy

MSc: Photochemistry and molecular materials

Thesis Title: Electronic structure and spectroscopy of conjugated diradicals

09/2013 – 12/2016

Alma Mater studiorum-University of Bologna | Bologna, Italy

BSc: Chimica e chimica dei materiali (Chemistry and Material Chemistry)

Thesis Title: Aggregati J ed H del Perilene di-immide: studio quanto-chimico (J and H aggregates of Perylene di-imides: quantum-chemical study)

 

RESERCH PROJECT

I am involved in the PRIN project “MULTIRADICALS4LIGHT: Design, synthesis, and characterization of inert MULTIfunctional diradicaloids for organic LIGHT-emitting transistors”, codice proposta 202253P3YJ – CUP J53D23008470006

 

AWARDS:

• Excellent Cum laude mention for the PhD thesis (PhD in Chemistry, cycle XXXV), June 2023, University of Bologna
• “Best oral presentation” for the contribution entitled “Unveiling the Solvatochromic Emission from the “Dark” Double-Exciton State of a Polyhalogenated Thiele Hydrocarbon” (14^th Symposium on Computing π-Conjugated Compounds, Donostia, Spain),February 2024

 

ACCADEMIC EXPERIENCE

Tutor of laboratories:

• Assistance to the Laboratory of “MOLECULAR MATERIALS: PROPERTIES AND MODELLING”, Laurea Magistrale in ‘PHOTOCHEMISTRY AND MOLECULAR MATERIALS’, Università di Bologna (Apr-May/2020)
• Tutor of the laboratory activity of ‘Chimica Fisica 2 (C.I.) - Proprieta' Di Molecole E Aggregati - Modulo 1’, Laurea triennale in ‘Chimica e Chimica dei Materiali’, Università di Bologna, A.Y. 2020-2021 (16 hours)
• From A.Y. 2021-2022 to A.Y. 2023-2024: Tutor of the laboratory activity of ‘Chimica Fisica 2 (C.I.) - Proprieta' Di Molecole E Aggregati - Modulo 1’, Laurea triennale in ‘Chimica e Chimica dei Materiali’, Università di Bologna, A.Y. 2021-2022 (32 hours each A.Y.)
• From A.Y. 2020-2021 to A.Y. 2023-2024: Tutor of the laboratory activity of ‘Properties of Molecular Materials (C.I.)’, Laurea Magistrale in ‘Photochemisty and Molecular Materials’, Università di Bologna, A.Y. 2020-2021 (16 hours each A.Y.)

Co-supervision of thesis:

I am co-supervisor of 10 thesis for the bachelor's degree and 3 thesis for the master degree. (last update: 10/09/2024)

 

PRESENTATIONS TO CONGRESSES (oral/poster)

Year: 2024

• Dai, Y.; Punzi, A.; Dibenedetto, C.N.; Mesto, E.; Schingaro, E.; Striccoli, M.; Ullrich, T.; Guldi, D. M.; Negri, F.; Farinola, G. M.; Blasi, D., “Unveiling the Solvatochromic Emission from the “Dark” Double-Exciton State of a Polyhalogenated Thiele Hydrocarbon”, 14^th Symposium on Computing π-Conjugated Compounds, 08-09 February 2024, Oral presentation, Donostia, Spain

Year: 2023

• Negri, F.; Dai, Y., “Influence of diradical character and aggregation on optoelectronic properties of conjugated molecular materials: insights from cost-effective DFT-based calculations”, 17^th International Congress of Quantum Chemistry- ICQC2023, 26 June – 01 July 2023, invited lecture, Bratislava, Slovakia
• Dai, Y.; Punzi, A.; Dibenedetto, C.N.; Mesto, E.; Schingaro, E.; Striccoli, M.; Ullrich, T.; Guldi, D. M.; Negri, F.; Farinola, G. M.; Blasi, D., “Solvatochromic Emission from the ‘Dark’ Double-Exciton state of a Polyhalogenated Thiele Hydrocarbon: a joint quantum-chemical and experimental investigation”, XLIX National Congress of Physical Chemistry, 04-07 September 2023, Oral presentation, Torino, Italy
• Dai, Y.; Casado, J.; Negri, F., “Ambipolar charge transport in organic semiconductors: the role played by diradical character”, VIII Congresso Nazionale della Divisione di Chimica Teorica e Computazionale – DCTC2023, 20-22 September 2023, Oral presentation, Pisa, Italy
• Dai, Y.; Punzi, A.; Dibenedetto, C.N.; Mesto, E.; Schingaro, E.; Striccoli, M.; Ullrich, T.; Guldi, D. M.; Negri, F.; Farinola, G. M.; Blasi, D., “Solvatochromic Emission from the ‘Dark’ Double-Exciton State of a Polyhalogenated Thiele Hydrocarbon: a joint Quantum-Chemical and Experimental Investigation”, ECME 2023, 02-06 October 2023, Poster presentation, Bari, Italy

Year: 2022

• Dai, Y.; Punzi, A.; Mesto, E.; Schingaro, E.; Farinola, G. M.; Blasi, D.; Negri, F., “Solvatochromic Emission from the ‘Dark’ Double-Exciton state of a Polyhalogenated Thiele Hydrocarbon: a quantum-chemical investigation”, VII Congresso della Divisione di Chimica Teorica e Computazionale – DCTC2022, 21-23 September 2022, Oral presentation, Modena, Italy
• Zubiria-Ulacia, M.; Dai, Y.; Negri, F., “Triplet Exciton States Character Description in Perylenebisimide Aggregates”, 12^th Congress on Electronic Structure: Principles and Applications, 21-24 Jun 2022, posterpresentation, Vigo, Spain
• Blasi, Davide, Punzi, A.; Dai, Y.; Mesto, E.; Schingaro, E.; Negri, F.; Farinola, G. M., “New Multifunctional Organic Semiconductors Based on Polyhalogenated Thiele Hydrocarbons”, 76^th International Workshop & 6^th Orbitaly, July 2022, oral presentation, Erice, Italy
• Dai, Y.;Negri F., “Unravelling Optical Properties Of Extended Core Conjugated Chromophores With Computational Strategies: From Single Molecule To Aggregates”, Simulation and Modeling of Extended Materials: Connecting Scales for Practical Applications, poster presentation, online event hosted by Boston University College of Engineering, 14 October
• Fermi A.; D’Agostino S.; Dai, Y.; Negri, F.; Ceroni, P.; Gingras, M.; “Insights into the luminescence properties of persulfurated benzenes”, Italian Photochemistry Meeting 2022, Oral presentation, Ferrara, Italy

Year: 2021

• Dai, Y.;Canola, S.; Bagnara, G.; Ricci, G.; Negri, F., “Addressing the Frenkel and charge transfer character of exciton states with a dimer-based model Hamiltonian: application to large aggregates of Perylene Diimide”, XX Giornata della Chimica dell’Emilia-Romagna (XX GdC-ER 2021), 17 December 2021, poster presentation, Ferrara, Italy

• Dai, Y.;Canola, S.; Bagnara, G.; Ricci, G.; Negri, F., “Addressing the Frenkel and charge transfer character of exciton states with a dimer-based model Hamiltonian: application to large aggregates of Perylene Diimide”, Light-matter Interactions from scratch: Theory and Experiments at the Border with Biology, 22-25 November 2021,Poster presentation, virtual meeting organized by ICTP, Trieste, Italy

• Dai, Y.; Canola, S.; Bagnara, G.; Ricci, G.; Calzolari, A.; Negri, F., “Addressing the Frenkel and charge transfer character of exciton states with a model Hamiltonian based on dimer calculations: application to large aggregates of perylene bisimide”, SCI 2021, XXVII Congresso Nazionale della Società Chimica Italiana; 14-23 September 2021, Oral contribution, online, Italy
• Dai, Y.;Canola, S.; Negri, F., “Unravelling Optical Properties Of Extended Core Conjugated Chromophores With Computational Strategies: From Molecule To Aggregates”, Chem2Dmat, European Conference on Chemistry of Two-Dimensional Materials; 31August -03 September 2021, poster presentation, online, organized by Phantoms Foundation, Université de Strasbourg, Technischer Universitat Dresden and Consiglio Nazionale delle Ricerche (CNR), online, hosted by CNR of Bologna, Italy

Before 2019:

• Canola, S.; Ciarlariello, N.; Dai, Y.; Ricci,G.; Liu, W.; Fink R.F. and Negri, F., "Excited states of molecular aggregates predicted by a model Hamiltonian tuned toward high-level quantum-chemical calculations" ; World Association of Theoretical and Computational Chemists (WATOC) ; 27 August – 1 September 2017, posterpresentation, Munich (Germany).

 

PARTICIPATION TO SCHOOLS / WORKSHOPS/CONFERENCES

• “π-conjugated Molecules and Materials Beilstein Organic Chemistry Symposium 2023”, organized by Beilstein Institut”, attended online (07-09 November 2023)
• “Machine Learning for Materials Boot Camp”, online workshop, (18-20 July 2023)
• “NHR-ASC Hands-on Workshop Amsterdam Modelling Suite”, Online workshop organized by PC2/NHR-ASC together with AMS-experts from SCM, (22 March 2023)
• “Gestione fair dei dati della ricerca”, workshop organized by CNR Bologna (28 February 2023)

• “Introduction to Python Programming” (online), organized by CINECA, (05-07 October 2022)
• “High Performance Molecular Dynamics” (online), organized by CINECA, (06-08 April, 2022)

• “Virtual Winter School on Computational Chemistry” (online), hosted by CECAM, (21-25 February 2022)

• “Nonequilibrium dynamical solvent effects on excited states: from spectroscopy to photoreactivity”, online, Flagship Workshop organized by CECAM-FR-MOSER, (14-17 June 2021 )
• “Virtual Winter School on Computational Chemistry” (online), hosted by CECAM, (15-19 February 2021)
• “2^nd Berkeley Excited States Conference (BESC2021)” (online), USA (7-8 January 2021)

• “New Horizons in Scientific Software: from Legacy Codes to Modular Environments” (online), Jeju, SOUTH KOREA (23-26 November, 2020)

• “5^th ORCA User Meeting Online Meeting”, Max-Planck-Institut für Kohlenforschung, Mulheim, GERMANY (4-6 November, 2020)

• “International School of Chemistry “Chemistry for everyday life”, web edition, CAMERINO, ITALY (1-6 September, 2020)
• ‘Workshop on Academic Writing and Publishing’, BOLOGNA, ITALY (February 2020)

• ‘INTRODUCTION TO FORTRAN FOR SCIENTIFIC COMPUTING’: four-day course in CINECA, BOLOGNA, ITALY (November 2019)

 

REVIEW activity:

I served as reviewer for Physical Chemistry Chemical Physics (3 papers) and Chemical Physics Letters (1 paper).