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
• City of the host institution: São Paulo

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

(14)

(The scientific publications listed on this page originate from the Web of Science or SciELO databases. Their authors have cited FAPESP grant or fellowship project numbers awarded to Principal Investigators or Fellowship Recipients, whether or not they are among the authors. This information is collected automatically and retrieved directly from those bibliometric databases.)

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)

KIATAKI, MATHEUS B.; VARELLA, MARCIO T. DO N.; COUTINHO, KALINE; RABILLOUD, FRANCK. Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 20, n. 11, p. 8-pg., 2024-05-24. (20/16155-7, 21/09016-3)

RIBEIRO, R. B.; VARELLA, M. T. DO N.. Excited state properties of an A-D-A non-fullerene electron acceptor: a LC-TD-DFTB study. Physical Chemistry Chemical Physics, v. 26, n. 17, p. 13-pg., 2024-04-05. (22/04379-3, 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)

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; 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)

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)

ARCHILA-PENA, DAVID; MONCADA, FELIX; CHARRY, JORGE; VARELLA, MARCIO T. DO N.; FLORES-MORENO, ROBERTO; TORRES, F. JAVIER; REYES, ANDRES. Two-Positron-bonded Dihalides: Ps₂XY (X, Y=F, Cl, Br). CHEMISTRY-A EUROPEAN JOURNAL, v. N/A, p. 12-pg., 2024-11-06. (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)

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)

ABDOUL-CARIME, H.; DE MIRANDA, E. G. F.; VARELLA, M. T. DO N.. Low-energy (0-9 eV) electron interaction with gas phase 1,3-dichlorobenzene: an experimental and theoretical study. PHYSICA SCRIPTA, v. 99, n. 12, p. 8-pg., 2024-12-01. (20/16155-7, 21/09837-7)

KIATAKI, MATHEUS B.; COUTINHO, KALINE; VARELLA, MARCIO T. DO N.. Toward a numerically efficient description of bulk-solvated anionic states. Journal of Chemical Physics, v. 161, n. 3, p. 10-pg., 2024-07-21. (23/07835-2, 20/16155-7, 14/50983-3, 21/09016-3)

PORRAS-ROLDAN, RAFAEL; MONCADA, FELIX; CHARRY, JORGE; VARELLA, MARCIO; FLORES-MORENO, ROBERTO; REYES, ANDRES. Electron superhalogens as positronium superhalogens. Physical Chemistry Chemical Physics, v. 26, n. 27, p. 11-pg., 2024-06-20. (20/16155-7)