Jessica L. Barilone, MSc.

Research interests

Bioelectrodynamics, bioelectromagnetics, nanosensors, microtubules, molecular modeling of biological systems, prediction of spectroscopic properties (DFT and MD). 

Education

M.Sc. in Inorganic Chemistry, 2015, Ruhr Universität Bochum , Germany 

B.Sc. in Chemistry, 2013, University of Southern Maine, USA 

B.Sc. in Environmental Science, 2013, University of Southern Maine, USA 

Current research projects

• Vibrational and dielectric simulations of protein sub-THz spectra

Selected past projects

• Characterization of electronic structure of Fe-based catalysts for cyclopropanation
• Design of Cu-based mechanochromic indicator
• Computational approaches to elucidating the active site of Ni-Fe hydrogenase

Publications

1. Lucie P. Cailler, Martin Clemancey, Jessica Barilone, Pascale Maldivi, Jean-Marc Latrou, and Alexander B. Sorokin. (2019) Comparative Study of the Electronic Structures of μ-Oxo, μ-Nitrido, and μ-Carbido Diiron Octapropylporphyrazine Complexes and Their Catalytic Activity in Cyclopropanation of Olefins. Inorganic Chemistry, 2019.12.31, DOI: 10.1021/acs.inorgchem.9b02718
2. Jessica Barilone, Frank Neese, and Maurice van Gastel. (2015) Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase. Applied Magnetic Resonance, 2015.02. DOI: 10.1007/s00723-014-0627-2
3. Jessica L. Barilone, Hideaki Ogata, Wolfgang Lubitz, and Maurice van Gastel. (2015) Structural differences between the active sites of the Ni-A and Ni-B states of the [NiFe] hydrogenase: an approach by quantum chemistry and single crystal ENDOR spectroscopy. Physical Chemistry Chemical Physics. DOI: 10.1039/c5cp01322d

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