Marta Beatriz Ferraro

Head Profesor PRINCIPPAL RESEARCHE at CONICET This email address is being protected from spambots. You need JavaScript enabled to view it. +54 11 52857548 Personal web page Molecular Structure Group

Research area: Atomic And Molecular Physics

• CRYSTAL PREDICTION
• MOLECULAR RESPONSE PROPERTIES
• CHIRALITY
• NANOCARRIERS DESIGN

Interests

MOLECULES, BIO-MOLECULES AND MATERIALS The present project involves different research topics, including systems of different size, and characteristics: molecules, bio-molecules, materials and pharmacological compounds.
They can be summarized as: 1) design of polimerosomes to be used as nanocarriers of oncological drugs; 2) update of the local code (MGAC) implemented to predict and design crystal structures and determine their
polymorphism; 3) development of theoretical methodology to understand the electronic processes that determine the response properties and conformation of molecules, and the biological processes occurring in molecules; 4) development of specific methodology to include relativistic effects on molecular response properties. This projects
needs from the development of new methodologies and different strategies to relate the theoretical results with the experimental observations.

Selected publications

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https://orcid.org/0000-0003-4001-8451

“Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study” Damián A. Grillo, Juan M. R. Albano, Esteban E. Mocskos, Julio C. Facelli, Mónica Pickholz, and Marta B.Ferraro.– The Journal of Chemical Physics 148, 214901-1 al 10. (2018).

D. A. Grillo, J. M. R. Albano, E. E. Mocskos, J. C. Facelli, M. Pickholz, and M. B. Ferraro “Diblock copolymer bilayers as model for polymersomes: A coarse grain approach”
J. Chem. Phys., 146, 244904 (2017); doi: 10.1063/1.4986642

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- “Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test”, D. A. Bardwell, …,G. M. Day, …., M. B. Ferraro et al., Acta Crys. ISSN 0108-7681, B67, 535–551 (2011).

- “Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX_ (X, X_ = H, CH3) with lithium cation and their chiral discrimination” .”, I. Alkorta, J. Elguero, P. Provasi, G. I. Pagola, and M. B. Ferraro, Journal of Chemical Physics, 135, 104116 (2011).

- “Nuclear Magnetic Resonance J Coupling Constant Polarizabilities of Hydrogen Peroxide: A Basis Set and Correlation Study” Hanna Kjær, Monia R. Nielsen, Gabriel I. Pagola, Marta B. Ferraro,
Paolo Lazzeretti, and Stephan P. A. Sauer. Journal of Computational Chemistry, 33, Issue 23, 5 September 2012, Pages: 1845–1853 (2012).

- “Optimization of Crystal Structures of Archetypical Pharmaceutical Compounds: A Plane-Wave DFT D Study Using Quantum Espresso” Albert M. Lund, Anita M. Orendt, Gabriel I. Pagola, Marta B. Ferraro, and Julio C. Facelli, Cryst. Growth Des. 13, 2181-2189 (2013).

- “Structure and electronic properties of lithium–silicon clusters”, Sebastián I. González, Ofelia B. Oña, Marta B. Ferraro, Julio C. Facelli. Computational and Theoretical Chemistry 1024, 1-76 (2013).

-“Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te.”, G. I. Pagola, M. B. Ferraro, P. F. Provasi, S. Pelloni, P. Lazzeretti. J. Chem. Phys., 141, 094305 (2014).

-“Crystal structure prediction from first principles: The crystal structures of glycine” A. M. Lund , G. I. Pagola , A. M. Orendt, M. B. Ferraro, J. C. Facelli, Chem. Phys. Lett. 626, 20–24 (2015).

- “Report on the sixth blind test of organic crystal structure prediction methods.Anthony M. Reilly, Richard I. Cooper, ….., M. B. Ferraro,…., G. I.Pagola, et al, Acta Cryst. (2016). B72, 439–459, http://dx.doi.org/10.1107/S2052520616007447