The postdoctoral fellow will be involved in ongoing projects related to the development and validation of computational spectroscopy approaches, with a particular emphasis on the direct simulation of vibrational or electronic (absorption, fluorescence, ECD ..) spectrum line-shapes, which have been the subject of recent papers.
1) Development and implementation
- General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra, J. Bloino, M. Biczysko, F. Santoro, V. Barone, Journal of Chemical Theory and Computation, 6, 1256-1274 (2010) http://pubs.acs.org/doi/abs/10.1021/ct9006772
- Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems, V. Barone, J. Bloino, M. Biczysko, F. Santoro, Journal of Chemical Theory and Computation, 5, 540-554 (2009) http://pubs.acs.org/doi/abs/10.1021/ct8004744
- Anharmonic vibrational properties by a fully automated second order perturbative approach, V. Barone, Journal of Chemical Physics, 122, 014108 (2005) http://jcp.aip.org/jcpsa6/v122/i1/p014108_s1
-A fully automated implementation of VPT2 Infrared intensities, V. Barone, J. Bloino, C.A. Guido, F. Lipparini, Chemical Physics Letters, 496, 157(2010) http://dx.doi.org/10.1016/j.cplett.2010.07.012
2) Validation of computational approaches and state-of-the-art applications
- Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation, A. Pedone, M. Biczysko, V. Barone, ChemPhysChem, ASAP, (2010), 1812-1832 , http://onlinelibrary.wiley.com/doi/10.1002/cphc.200900976/abstract
- Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes , V. Barone, M. Biczysko, G. Brancato, Advances in Quantum Chemistry, 59, 17-57 (2010) http://www.sciencedirect.com/science/bookseries/00653276
Applications (including CV, list of publications and a cover letter with research interests) shall be addressed to Dr. Malgorzata Biczysko, Email: malgorzata.biczysko@sns.it
