Anionic and positronic transient molecular states

• Grant number: 17/24145-9
• Support Opportunities: Regular Research Grants
• Start date: March 01, 2018
• End date: February 29, 2020
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Andre de Pinho Vieira
• Grantee: Andre de Pinho Vieira
• 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's research group were essential for the research activities, which experienced significant quantitative and qualitative improvement in recent years. The present Proposal is essential to keep this trajectory as it will adequate the computational infrastructure of the group and also provide important funds for maintenance of the group's computer cluster and also for travelling, i.e., participation in conferences and visits to collaborators. The scientific goals comprise a number of methodological developments and relevant applications, namely: (i) investigate the transient anion state spectra and electron-induced fragmentation pathways of molecules with potential for application in cancer treatment (radiosensitizers); (ii) similar investigations for molecules of biological and technological potential interest (e.g. quinones and their derivatives); (iii) methodological developments to study transient anion states in water environment (application to biomolecules); (iv) methodological developments to study chirality-sensitive effects in electron scattering (application to camphor derivatives); (v) computational simulation of positronic molecules and positron-bonded molecules; (vi) development of theoretical approaches to address positronium-molecule scattering; (vii) methodological developments to study solvated positronium atoms and positrons. (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)

KIATAKI, M. B.; VARELLA, M. T. DO N.; BETTEGA, M. H. F.; KOSSOSKI, F.. Shape Resonances and Elastic Cross Sections in Electron Scattering by CF3Br and CF3I. Journal of Physical Chemistry A, v. 124, n. 42, p. 8660-8667, OCT 22 2020. (17/24145-9)

DA SILVA, FILIPE FERREIRA; VARELLA, MARCIO T. DO N.; JONES, NYKOLA C.; HOFFMANN, SOREN VRONNING; DENIFL, STEPHAN; BALD, ILKO; KOPYRA, JANINA. Electron-Induced Reactions in 3-Bromopyruvic Acid. CHEMISTRY-A EUROPEAN JOURNAL, v. 25, n. 21, p. 5498-5506, APR 11 2019. (17/24145-9)

MONCADA, FELIX; PEDRAZA-GONZALEZ, LAURA; CHARRY, JORGE; VARELLA, MARCIO T. DO N.; REYES, ANDRES. Covalent bonds in positron dihalides. CHEMICAL SCIENCE, v. 11, n. 1, p. 44-52, JAN 7 2020. (17/24145-9)

AMEIXA, J.; ARTHUR-BAIDOO, E.; PEREIRA-DA-SILVA, J.; RYSZKA, M.; CARMICHAEL, I.; CORNETTA, L. M.; VARELLA, M. T. DO N.; DA SILVA, F. FERREIRA; PTASINSKA, S.; DENIFL, S.. Formation of resonances and anionic fragments upon electron attachment to benzaldehyde. Physical Chemistry Chemical Physics, v. 22, n. 15, p. 8171-8181, APR 21 2020. (15/17273-5, 17/24145-9)

CORNETTA, L. M.; COUTINHO, K.; VARELLA, M. T. DO N.. Solvent effects on the pi* shape resonances of uracil. Journal of Chemical Physics, v. 152, n. 8, p. 11-pg., 2020-02-28. (15/17273-5, 14/50983-3, 17/24145-9)

CORNETTA, L. M.; COUTINHO, K.; VARELLA, M. T. DO N.. Solvent effects on the pi{*} shape resonances of uracil. Journal of Chemical Physics, v. 152, n. 8, FEB 28 2020. (15/17273-5, 14/50983-3, 17/24145-9)

KOSSOSKI, F.; VARELLA, M. T. DO N.; BARBATTI, M.. On-the-fly dynamics simulations of transient anions. Journal of Chemical Physics, v. 151, n. 22, DEC 14 2019. (16/21880-7, 15/23792-5, 17/24145-9)

LOZANO, I, A.; OLLER, J. C.; JONES, D. B.; DA COSTA, R. F.; VARELLA, M. T. DO N.; BETTEGA, M. H. F.; FERREIRA DA SILVA, F.; LIMAO-VIEIRA, P.; LIMA, M. A. P.; WHITE, R. D.; et al. Total electron scattering cross sections from para-benzoquinone in the energy range 1-200 eV. Physical Chemistry Chemical Physics, v. 20, n. 34, p. 22368-22378, SEP 14 2018. (17/24145-9)