2-year post-doctoral position in the area of computational spectroscopy in the laboratory of Prof. Vincenzo BARONE (http://idea.sns.it) at the Scuola Normale Superiore in Pisa, Italy, will be available from January 2011 or soon after. Candidates who have or will receive soon a Ph.D. and demonstrate experience in the computational spectroscopy are welcome to apply.
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
Post-doctoral Position in Computational Spectroscopy, Italy
