Molecular models for positronic, biological e materials sciences

• Grant number: 20/16155-7
• Support Opportunities: Regular Research Grants
• Start date: October 01, 2021
• End date: March 31, 2024
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Márcio Teixeira do Nascimento Varella
• Grantee: Márcio Teixeira do Nascimento Varella
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Previous Regular Research Support (Apoio Regular à Pesquisa) granted to the Applicant were essential for the research activities of his group, which experienced significant quantitative and qualitative improvement in recent years. The present Proposal has the purpose to keep and improve these efforts, as it should provide the necessary funds to adequate the computational infrastructure of the group, and also provide support for the maintenance of the group's computer cluster, as well as for participation in conferences and visits to collaborators (hopefully soon). The scientific goals include the implementation of new techniques and relevant applications, along three research lines, ranging from basic to materials science: (i) methodological developments to study solvated positronium atoms and positrons, and applications of the newly implemented codes; (ii) Simulation of positronic molecules and positron-bonded molecules; (iii) Simulation of the transient anion state spectra and electron-induced fragmentation pathways of molecules with potential for application in cancer treatment (radiosensitizers) and also of molecules that could withdraw electrons from the cell respiration redox chain; (iv) Methodological developments to address chirality-sensitive effects in electron molecule interactions, which could be relevant to explian the homochirality of biomolecules; (v) develop molecular models for organic solar cells based on non-fullerene acceptors. (AU)

Scientific publications

(8)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

PTASINSKA, SYLWIA; VARELLA, MARCIO T. DO N.; KHAKOO, MURTADHA A.; SLAUGHTER, DANIEL S.; DENIFL, STEPHAN. Electron scattering processes: fundamentals, challenges, advances, and opportunities. EUROPEAN PHYSICAL JOURNAL D, v. 76, n. 10, p. 34-pg., 2022-10-01. (20/16155-7)

KIATAKI, M. B.; VARELLA, M. T. DO N.; COUTINHO, K.. New approach to instantaneous polarizable electrostatic embedding of the solvent. JOURNAL OF MOLECULAR LIQUIDS, v. 389, p. 9-pg., 2023-08-29. (21/09016-3, 20/16155-7)

LOZANO, ANA I.; KOSSOSKI, FABRIS; BLANCO, FRANCISCO; LIMAO-VIEIRA, PAULO; DO VARELLA, MARCIO T. N.; GARCIA, GUSTAVO. Observation of Transient Anions That Do Not Decay through Dissociative Electron Attachment: New Pathways for Radiosensitization. Journal of Physical Chemistry Letters, v. N/A, p. 8-pg., 2022-07-27. (20/16155-7)

LOZANO, ANA I.; KOSSOSKI, FABRIS; BLANCO, FRANCISCO; LIMAO-VIEIRA, PAULO; VARELLA, MARCIO T. DO N.; GARCIA, GUSTAVO. Observation of Transient Anions That Do Not Decay through Dissociative Electron Attachment: New Pathways for Radiosensitization. Journal of Physical Chemistry Letters, v. 13, n. 30, p. 8-pg., 2022-08-04. (20/16155-7)

AMEIXA, J.; ARTHUR-BAIDOO, E.; PEREIRA-DA-SILVA, J.; ONCAK, M.; RUIVO, J. C.; VARELLA, M. T. DO N.; FERREIRA DA SILVA, F.; DENIFL, S.. Parent anion radical formation in coenzyme Q(0): Breaking ubiquinone family rules. COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, v. 21, p. 8-pg., 2022-12-15. (20/16155-7)

CHARRY, JORGE; MONCADA, FELIX; BARBORINI, MATTEO; PEDRAZA-GONZALEZ, LAURA; VARELLA, MARCIO T. DO N.; TKATCHENKO, ALEXANDRE; REYES, ANDRES. The three-center two-positron bond. CHEMICAL SCIENCE, v. 13, n. 46, p. 8-pg., 2022-10-18. (20/16155-7)

VETRITTI, LEONARDO; KOPYRA, JANINA; WIERZBICKA, PAULINA; VARELLA, MAÏRCIO T. DO N.. Fragmentation of the DNA Lesion 8-oxo-Guanine by Low-Energy Electrons. Journal of Physical Chemistry A, v. 127, n. 36, p. 9-pg., 2023-09-04. (20/16155-7)

DE MIRANDA, ELY G. F.; CORNETTA, LUCAS M.; VARELLA, MARCIO T. DO N.. Low-Energy Electron Interactions with Resveratrol and Resorcinol: Anion States and Likely Dissociation Pathways. Journal of Physical Chemistry A, v. N/A, p. 8-pg., 2022-10-17. (20/04822-9, 21/09837-7, 21/06527-7, 20/16155-7)