Malgorzata Biczysko's foto

Malgorzata Biczysko

Senior Post Doc

IIT@NEST

Phone +39 050 509069

Bio

Dr. Malgorzata Biczysko obtained her Master degree in Chemistry in 1994 and Ph.D. in Theoretical Chemistry in 2000 from the University of Wroclaw. Then she has been a EU Marie-Curie Networks post-doc at University of Bologna, University of Helsinki and University of Coimbra. From 2006 she is a part of the group lead by prof. Vincenzo Barone working on the implementation and development of computational protocols for molecular spectroscopy. Currently she joined IIT@Nest within the interdisciplinary experimental-theoretical project aimed at the development of new photoactive molecules for nanodiagnostics.
Dr. Malgorzata Biczysko is working in a field of theoretical and physical chemistry since 1994. Research experience of Dr. Malgorzata Biczysko is mainly related to the development, validation and applications of computational spectroscopy approaches to simulations of vibrational and vibronic spectra for molecular systems ranging from small molecules in the gas phase to large systems in condensed phases. She has been particularly interested in the investigation of the impact of several subtle interactions as the non-adiabatic and/or anharmonic couplings, or environmental (nano-systems, solvent, clusters, metal surfaces, etc.) effects on the overall spectroscopic phenomena. She is co-author of more than 30 articles and 3 book chapters, with h-index of 12.

 

Other Publications

1. M. Biczysko, J. Bloino, G. Brancato, I. Cacelli, C. Cappelli, A. Ferretti, A. Lami, S. Monti, A. Pedone, G. Prampolini, C. Puzzarini, F. Santoro, F. Trani, G. Villani "Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case" Theor. Chem. Acc. 131 (2012) DOI 10.1007/s00214-012-1201-3

2. M. Dargiewicz, M. Biczysko, R. Improta, V. Barone "Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs" Phys. Chem. Chem. Phys. 14 (2012) DOI: 10.1039/C2CP23890J

3. J. Bloino, M. Biczysko, V. Barone "General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies" J. Chem. Theory Comput. 8, 1015–1036 (2012)

4. M. Biczysko, J. Bloino, I. Carnimeo, P. Panek, V, Barone "Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: glycine as a test case", J. Mol. Struct. 1009, 74-82 (2012)

5. V. Barone, M. Biczysko, J. Bloino, M. Borkowska-Panek, I. Carnimeo, P. Panek, "Toward Anharmonic Computations of Vibrational Spectra for Large Molecular Systems", Int. J. Quantum Chem. 112, 2185-2200 (2012)

6. C. Puzzarini, M. Biczysko, V. Barone "Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model" J. Chem. Theory Comput. 7, 3702–3710 (2011)

7. P. Panek, M. Biczysko, Z. Latajka "Reinvestigation of spectroscopic properties for ammonia–hydrogen halide complexes from Car–Parrinello Molecular Dynamics", Chem.  Phys. Lett. 514, 44-48 (2011)

8. I. Carnimeo, M. Biczysko, J. Bloino, V. Barone, "Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)", Phys. Chem. Chem. Phys. 13, 16713-16727 (2011)

9. G. Pietraperzia, M. Pasquini, F. Mazzoni, G. Piani, M. Becucci, M. Biczysko, D. Michalski, J. Bloino, V. Barone, "Noncovalent Interactions in the Gas Phase: The AnisolePhenol Complex", J. Phys. Chem. A 115, 9603–9611 (2011)

10. N. Schiccheri, M. Pasquini, G. Piani, G. Pietraperzia, M. Becucci, M. Biczysko, J. Bloino, V. Barone, "Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer", Phys. Chem. Chem. Phys. 12, 13547-13554 (2010)

11. M. Pavone, M. Biczysko, N. Rega, V. Barone, "Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches" J. Phys. Chem. B, 114, 11509–11514 (2010)

12. V. Barone, M. Biczysko, G. Brancato, "Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes" Advances in Quantum Chemistry, 59, 17-57 (2010)

13. M. Biczysko, P. Panek, G. Scalmani, J. Bloino, V. Barone, "Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies" J. Chem. Theory Comput. 6, 2115-2125 (2010) )

14. J. Bloino, M. Biczysko, F. Santoro, V. Barone, General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra, J. Chem. Theory Comput. 6, 1256-1274 (2010)

15. A. Pedone, M. Biczysko, V. Barone, "Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation" ChemPhysChem, 11, 1812-1832 (2010)

16. C. Puzzarini, M. Biczysko, V. Barone, "Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations" J. Chem. Theory Comput 6, 828-838 (2010)

17. V. Barone, J. Bloino, M. Biczysko "Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical" Phys. Chem. Chem. Phys. 6, 1092 (2010)

18. L. A. Poveda, M. Biczysko, A. J. C. Varandas "Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2" J. Chem. Phys. 131, 044309 (2009)

19. G. Pietraperzia, M. Pasquini, N. Schiccheri, G. Piani, M. Becucci, E. Castellucci, M. Biczysko, J. Bloino, V. Barone "The Gas Phase Anisole Dimer: A Combined High-Resolution Spectroscopy and Computational Study of a Stacked Molecular System" J. Phys. Chem. A, 113, 14343 (2009)

20. M. Biczysko, P. Panek, V. Barone, "Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals", Chem. Phys. Lett. 475, 105 (2009)

21. M. Biczysko, J. Bloino, V. Barone "First principle simulation of vibrationally resolved A2B1 ←X2 A1 electronic transition of phenyl radical" Chem. Phys. Lett. 471, 143 (2009)

22. V. Barone, J. Bloino, M. Biczysko, F. Santoro "Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems" J. Chem. Theory and Comput. 5, 540 (2009)

23. V. Barone, M. Biczysko, M. Pavone "The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states" - Chem. Phys. 346, 247 (2008)

24. J. Bloino, M. Biczysko, O. Crescenzi, V. Barone, "Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case" J. Chem. Phys. 128, 244105 (2008)

25. M. Biczysko, G. Piani, M. Pasquini, N. Schiccheri, G. Pietrapezia, M. Becucci, M. Pavone, V. Barone, On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: The anisole-ammonia 1:1 complex, J. Chem. Phys. 127, 144303 (2007)

26. M. Pasquini, N. Schiccheri, G. Piani, G. Pietraperzia, M. Becucci, M. Biczysko, M. Pavone, V. Barone, "Isotopomeric Conformational Changes in the Anisole-Water Complex: New Insights from HR-UV Spectroscopy and Theoretical Studies" - J. Phys. Chem. A 111, 12363-12371 (2007)

27. A. Hellman, E. J. Baerends, M. Biczysko et al. "Predicting catalysis: Understanding ammonia synthesis from first-principles calculation" - J. Phys. Chem. B 110, 17719-17735 (2006)

28. M. Biczysko, L. A. Poveda and A. J. C. Varandas "Accurate MRCI study of ground-state N2H2 potential energy surface " Chem. Phys. Lett. 424, 46-53 (2006)

29. M. Biczysko and R. Tarroni "Renner–Teller interactions coupled to large spin–orbit splittings: The BrCN+ case" - Chem. Phys. Lett. – 415, 223-229 (2005)

30. T. Kurten, M. Biczysko, T. Rajamaki, K. Laasonen and L. Halonen "Computational Study of the Adsorption Energetics and Vibrational Wavenumbers of NH3 Adsorbed on the Ni(111) Surface" J. Phys. Chem. B. 109, 8954-8960 (2005)

31. M. Biczysko, R. Tarroni and S. Carter "Variational calculations of HBN energy levels in the X2Π and A2∑+ states." - J. Chem. Phys. 119, 4197-4203 (2003)

32. M. Biczysko and R. Tarroni "Theoretical study of anharmonic resonances in HBS+" - Mol. Phys. 100, 3667-3676 (2002)

33. M. Biczysko and Z. Latajka " The accuracy of theoretical potential energy profiles along proton transfer coordinate for XH-NH3 (X=F, Cl, Br) hydrogen bonded complexes." J. Phys. Chem. A 106, 3197-3201 (2002)

34. M. Biczysko and R. Tarroni "Theoretical calculations of rovibronic energy levels and anharmonic resonances in the ground X2Π state of HCP+ and DCP+." Phys. Chem. Chem. Phys. 4, 708-715 (2002)

35. A. J. Barnes, Z. Latajka and M. Biczysko "Proton transfer in strongly hydrogen-bonded molecular complexes: matrix effects" - J. Mol. Struct. 614, 11-21 (2002)

36. A. Abkowicz-Bienko, M. Biczysko and Z. Latajka - "Solvent effect on hydrogen bonded ammonia-hydrogen halide complexes. Continuum medium versus cluster models."-Computers & Chemistry 24, 303-309 (2000)

37. M. Biczysko and Z. Latajka - "Influence of water molecules on the proton position in H3N-HX (X=F,Cl,Br) complexes." - Chem. Phys. Lett. 313, 366-373 (1999)

Book chapters

  1. V. Barone, M. Biczysko, P. Cimino “Interplay of stereo electronic, vibrational and environmental effects in tuning physico-chemical properties of carbon centered radicals.” In Carbon-Centered Free Radicals and Radical Cations, M. D. E. Forbes, Ed.; John Willey & Sons, Inc., 2010, pag. 105–139. ISBN: 978-0-470-39009-2

  2. M. Biczysko, J. Bloino, F. Santoro, V. Barone “Time-independent approaches to simulate electronic spectra line-shapes: from small molecules to macrosystems” In Computational Strategies for Spectroscopy, V. Barone, Ed. Willey, 2011. pag.361-443,  ISBN: 978-0-470-47017-6

  3. C. Cappelli, M. Biczysko “The time-independent approach to vibrational spectroscopies.” In Computational Strategies for Spectroscopy, V. Barone, Ed. Willey, 2011. pag. 309-360, ISBN: 978-0-470-47017-6

 

 

Projects

Photoactivatable linkers for controlled NIR uncaging

In the framework of the IIT activity on nanodiagnostics, we aim at the development of new photoactive molecules, which can act as an active linker between two fragments of a nanoactuator, i.e. the delivery sequence and the payload to be released in specific subcellular locations. In order to allow an easy and straightforward transfer to in vivo diagnostics and therapeutics, the photoactive linker should be effectively cleaved by low-energy wavelengths (in the 700-1100 nm range). A considerable computational effort will be applied for in silico screening of the possible photocleavable molecules, in order to provide a rational approach to support the design of the linkers. On the overall such studies will provide useful information regarding the most promising structures and will allow for a better comprehension of the photophysics of the selected compounds. This will help to effectively target the synthesis of the photocleavable linkers.

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