Pracownia Odziaływań Międzymolekularnych

::dr Magdalena Pecul-Kudelska::
   Office adress:
   Department of Chemistry
   Warsaw University
   PL-02-093 Warszawa, Pasteura 1 , e-mail: magda .at. maja.chem.uw.edu.pl
   phone:+48 22-8-220-211 ext.501 , room number: F-417

Born:	08 July 1973,Warsaw
Education:	1992-1996	Undergraduate studies at the Department of Chemistry, University of Warsaw.
	Dec. 1996	Graduation with honour. Master thesis "The influence of the intermolecular interactions on the shielding constants of acetylene" completed in the Laboratory of Intermolecular Interactions under direction of Prof. Joanna Sadlej.
	1997 - 2000	Post-graduate studies at the Department of Chemistry, University of Warsaw; advisor: Prof. Joanna Sadlej
	May 2000	Completion of the Ph. D. thesis "The influence of the intermolecular interactions on the parameters of NMR spectra".
	since 2000	Employed as an assistant professor at the Department of Chemistry, University of Warsaw.
	2001 - 2002	On leave for a yearly postdoctoral stay in Instituto per i Procesi Chimico-Fisici del C.N.R, Pisa, Italy.
	2003 - 2004	On leave for a post-doctoral stay at the Department of Chemistry, Faculty of Sciences, University of Tromsø, Norway.
Research stays abroad	Jun.-Jul. 1999	Research stay in Aarhus University, Denmark
	Sep.-Dec. 1999	Research stay in Jackson State University, MS, USA
	2001-2002	One year research stay in Consiglio Nazionale delle Ricerche (CNR), Pisa, Italy
	August 2002	Research stay in University of Oslo, Norway
	2003-2004	Post-doctoral stay at the Department of Chemistry, Faculty of Sciences, University of Tromsø, Norway.
Scholarships and awards:	1996	Minister of National Education scholarship "For outstanding academic results"
	1996	Antoni Grabowski prize for Undergraduate Students awarded by Department of Chemistry
	1998	Scholarship of Stefan Batory Foundation for Postgraduate Students (provided by George Soros's Open Society Institute)
	2000	Distinction of Ph. D. thesis (awarded by Department of Chemistry)
	2001	Annual Stipend for Young Scientists, awarded by The Foundation for Polish Science
	2001	Award of Polish Prime Minister Prise "For Ph. D. Thesis"
	2003	Annual Stipend for outstanding academic teacher, awarded by University of Warsaw
	2004	Antoni Grabowski prize for young scientist awarded by Department of Chemistry
Research collaboration:		Sonia Coriani (University of Trieste, Italy) Hubert Cybulski (University of Warsaw, Poland) Trygve Helgaker (University of Oslo, Norway) Michał Jaszuński (Academy of Sciences, Warsaw, Poland) Poul Jørgensen (Aarhus University, Denmark) Wiktor Koźmiński (University of Warsaw, Poland) Jürgen Gauss (Universität Mainz, Germany) Filip Pawłowski (University of Oslo, Norway) Antonio Rizzo (IPFC del CNR in Pisa, Italy) Kenneth Ruud (University of Tromsø,Norway) Joanna Sadlej (University of Warsaw, Poland) Trond Saue(Université Louis Pasteur, Strasbourg, France)

Primary research interests:

Ab initio calculations of Nuclear Magnetic Resonance parameters (spin-spin coupling constants and NMR shielding constants), of spectroscopic properties associated with chirality (optical rotation, Electronic Circular Dichroism spectra, Raman Optical Activity Spectra), and linear and nonlinear hyperpolarizabilities. Spectroscopic parameters as probes of molecular environment (including modelling of solvent effects) and of molecular conformation (focus on biomolecules).

Primary programs used for the calculations:
DALTON
DIRAC

The most important recent publications:

10. W. Koźmiński, I. Zhukov, M. Pecul, J. Sadlej, A protein backbone &Psi and &Phi angle dependence of ²JN_(i),C_&alpha(i-1): the new NMR experiment and quantum chemical calculations. J. Biomol. NMR, in press, (2005).

9. M. Pecul, K. Ruud The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism, Adv. Quantum. Chem., accepted.

8. M. Pecul, D. Marchesan, K. Ruud, S. Coriani Polarizable continuum model study of solvent effects on electronic circular dichroism parameters, J. Chem. Phys., accepted.

7. T. Helgaker, M. Pecul Spin-spin coupling constants with HF and DFT methods, in: Quantum Chemical Calculation of Magnetic Resonance Properties. Theory and Applications, ed by: M. Kaupp and M. Bhl and V. G. Malkin, Wiley-VCH (2004), pages 101-121.

6. M. Pecul, K. Ruud, T. Helgaker Density functional theory calculation of electronic circular dichroism using London orbitals, Chem. Phys. Lett., 388, 110-119, (2004).

5M. Pecul, K. Ruud, A. Rizzo, T. Helgaker Conformational effects on the optical rotation of alanine and proline, J. Phys. Chem. A, 108, 4269-4276, (2004).

4. M. Pecul, A. Rizzo Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens - A Dirac-Hartree-Fock study, Chem. Phys. Lett., 370, 578-588, (2003).

3. M. Pecul, A. Rizzo Raman Optical Activity spectra: basis set and electron correlation effects, Mol. Phys., 101, 2073-2081, (2003).

2. M. Pecul, A. Rizzo, J. Leszczynski The Vibrational Raman and Raman Optical Activity Spectra of D-lactic acid, D-lactate, and D-glyceraldehyde: Ab Initio Calculations, J. Phys. Chem. A, 106, 11008, (2002).

1. S. Coriani, M. Pecul, A. Rizzo, P. Jørgensen, M. Jaszunski Ab initio study of magnetochiral birefringence, J. Chem. Phys., 117, 6417, (2002).