2 post-doctoral positions in theoretical/computational chemistry are
available at Italian National Council or Research in Pisa.
1) Computational electronic spectroscopy, under the supervision of
dr. Fabrizio Santoro (1+1 years)
The postdoctoral fellow will be involved in ongoing projects related
to the development of tools for the simulation and interpretation of
the vibrational structure of electronic spectra (like one photon
absorption, ECD, and two photon processes) by time-independent and
time-dependent methods. Applications will involve properties of dyes
for dyes-sensitized solar cells.
related bibliography
a) Ab initio Computation of absorption spectra of large molecules in
solution. The case of Coumarin C153
R. Improta, V.Barone, F. Santoro,
Angew. Chem. Int. Ed. 46, 405-408 (2007).
b)Effective method to compute Franck-Condon integrals for optical
spectra of large molecules in solution
F. Santoro, R. Improta, A. Lami, J. Bloino, V.Barone
J. Chem. Phys. 126, 084509-(1-13) (2007)
c) Effective method for the computation of optical spectra of large
molecules at finite temperature including the Duschinsky and
Herzberg-Teller effect. The Qx band of porphyrin as a case study
F. Santoro, R. Improta, A. Lami, J. Bloino, V.Barone,
J. Chem. Phys. 128, 224311 (2008)
d) Theory for vibrationally resolved two-photon circular dichroism
spectra. Application to (R)-(+)-3-methylcyclopentanone
N. Lin, F. Santoro, A. Rizzo, Y. Luo, X. Zhao, , V. Barone
J Phys. Chem A. 113, 4198-4207 (2009)
e) General approach to compute vibrationally resolved one-photon
electronic spectra
J. Bloino, M. Biczysko, F. Santoro, V. Barone
J. Comp. Theory and Comp. 6, 1256-1274 (2010).
f) FCclasses, a free downloadable code http://village.ipcf.cnr.it/it/Software
2) Quantum Dynamics of the deactivation processes in photoexcited
DNA, under the joint supervision of dr. Fabrizio Santoro and dr.
Alessandro Lami (1 year).
The postdoctoral fellow will be involved in ongoing projects related
to development of quantum dynamical computational tools and their
application to the study of the deactivation mechanisms in both
isolated nucleobases and oligomers.
related bibliography
a)Vibronic Model for the quantum dynamical study of the competition
between bright and charge-transfer excited states in single-strand
polynucleotides: the adenine dimer case
R. Improta, F. Santoro, V. Barone, A. Lami,
J. Phys. Chem. A 113, 15346-15354 (2009)
b)Quantum Dynamics of the ultrafast pp*/np population transfer in
Uracil and 5Fluoro-Uracil in water and acetonitrile.
R. Improta, V. Barone, A. Lami, F. Santoro
J. Phys. Chem B 113, 14491-14503, (2009)
c)The excited states decay of the A-T DNA: a PCM/TD-DFT study in
acqueous solution of the (9-methyl-adenine)2(1-methyl-thymine)2
stacked tetramer
F. Santoro, V. Barone, R. Improta
J. Am. Chem. Soc. 131, 15232-15245, (2009).
d) Influence of base stacking on excited-state behaviour of
polyadenine in water based on a time-dependent density functional calculations.
F. Santoro, V. Barone, R. Improta,
Proc. Natl. Acad. Sci. of USA, 104 9931-9966 (2007).
For both positions a good knowledge in state-of-the-art computational
chemistry approaches is required. Both grants will be
partially focused on development and require at least fair
programming skills (developments will be done in Fortran and
experience in theoretical development. Preference will be given to
applicants with specific experience in electronic spectroscopy and/or
quantum and semiclassical dynamics of nonadiabatic processes
The Research Area of CNR in Pisa is a large area involving 13
different institutes whose research fields range from chemistry, to
physics, computational sciences, biology, medicine, etc etc.
http://www.area.pi.cnr.it/. Both projects will be pursued in strict
collaboration with Vincenzo Barone at Scuola Normale Superiore
Applicants should send an e-mail with a complete curriculum vitae,
including a list of publications and references and a letter of
recommendation to:
Dr Fabrizio Santoro
[log in to unmask]
Istituto di Chimica dei Composti Organometallici
Area della Ricerca del CNR di Pisa,
via Moruzzi 1
I-56124
Pisa
*******************************************************************
Fabrizio Santoro, Ph. D.
CNR-Research Scientist
Istituto di Chimica dei Composti OrganoMetallici del CNR,
Area della Ricerca del CNR,
Via G. Moruzzi, 1
I-56124 Pisa, Italy
phone:++39 050 315 2458
fax: ++39 050 315 2442
e-mail: [log in to unmask], (previous address [log in to unmask])
web: http://h2.ipcf.cnr.it/fabrizio/Fabpage.html
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