Up to 4 graduate student positions in theoretical and computational chemistry will become available in 
my group by September 1 2010, January 1 2011 or May 2011. The successful applicants will be involved 
with the development of new computational methods or applications ofstate-of-the-art methodology to problems
 of chemical interest. Application deadlines are May 1 2010, September 1 2010, and January 2011,
respectively. Possible research projects include :

(1) First principle molecular dynamics. The study of chemical reactions by ab initio molecular dynamics
 [Chem.Rev. 2005,105,2695] with the inclusion of solvent effects, combined QM/MM techniques and the use of 
free energy gradients [Chem.Rev. 2005,105,2695] to optimize transition states and minimum energy paths on the
 free energy surface. See [Chem.Rev. 2005,105,2695]
2716-2718.

(2) Excited states of transition metal systems. The study of the excited states of transition metal complexes and 
metallo-enzymes using time-dependent density functional theory (TDDFT) or a newly developed alternative 
[ J. Chem. Phys. 2009, 130,154102]. The studies can involve theoretical simulations of circular dichroism,
magnetic circular dichroism, ultra violet absorption, the structure and
reactivity of excited states and the electronic properties of materials.
See [Chem.Rev. 2005,105,2695] 2711-2713.

(3) Activation of small molecules on metal surfaces.
Theoretical studies on the absorption and activation of small molecules (CO,O2,N2,C2H2,C2H4,CH4 etc. ) by
 transition metal surfaces . The focus will be on the role of these reactionsin Fuel Cells, conversion of CH4 to more 
valuable chemicals,  the polymerization of olefins  and the Fischer Tropsch reaction. Special emphasis will be
 given to the development of methods that can analyze the chemical bonds 
formed between the surface and the absorbing molecules.

(4) Homogeneous catalysis
Theoretical studies of processes catalyzed by homogeneous catalysts
in the form of transition metal complexes or metallo-enzymes.
Special emphasis will be given to olefin polymerization,functionalization of alkanes, controlled 
oxidation and activation of N2.

(5) Improved functionals for transition metal complexesA large number of properties in transition metals 
are not calculated properly by pure density functionals. Examples are energy splittingsof spin states, d-d and 
charge transfer transition energies,  covalencyin M-L bonds, as well as NMR and ESR parameters. The errors 
are especially large for metal complexes involving 3d-elements.
 The deficiencies have been attributed to self-interaction errors[ J.Chem.Phys. 2001,115,25 ] in pure (approximate) 
density functionals. The inclusion of partial or full Hartree Fock exchange leads in some cases to improved 
numerical results. We plan  in this project to develop optimized effective potentials 
[J. Theo Comp. Chem., 2003, 2(4), 627-638]that eliminates some of the shortcomings
 of pure functional  in transition metal chemistry. The new functionals will include partial or full 
Hartree Fock exchange.

(6) Introducing vibronic coupling into the simulation of electronic
spectra. The interpretation of electronic spectra is often hampered
by vibronic couplings with more than one band due to the same electronic
transitions . These bands represent transitions different vibrational
levels in the ground state ( 0) and the excited state ( ).
In this project the simulation of vibronic couplings will take its
starting point in a new theory [Physical Chemistry Chemical Physics, 7,
1759-1771, 2005] that recently has been implemented into the ADF program
as well as a method for the calculation of excited state structures
(Mazur+Ziegler, work in progress). This project should make it possible
to make more realistic simulations of electronic spectra

(7) Solvation simulation by methods based on the statistical theory of
solvents. Solvation effects are often important for predicting molecular
properties and chemical reactivity. The most popular solvation methods
are base on the continuum model. However this model has several empirical
features such as the choice of effective Van der Waals radii around each
atom. Recently methods have been developed that make use of the
statistical theory of solvents. One such scheme [Journal of Chemical
Physics 1999, 110, 10095] called the 3D Reference Interaction Site Model
(3D-RISM) has recently been implemented into the Amsterdam Density
Functional (ADF) program of which the Ziegler group is a main contributor.
It is the objective with this project to evaluate the new method as an
alternative to continuum schemes in connection with studies on molecular
properties and reactivity.

An applicant for admission to my group should have a solid background in Physical Chemistry, and
a strong interest in Theoretical/Computational Chemistry as well as an
average GPA corresponding to 3.4/4.0 (80 %) or more in the North American
system. The minimum acceptable TOEFL scores are 237 computer-based test, 92-93 internet based test 
or 580 paper-based test.If your mother language is English a TOEFL test is not required.
More information about research in our group can be found at

http://www.cobalt.chem.ucalgary.ca/group/positions.html and http://www.cobalt.chem.ucalgary.ca/group/research.html

 To apply, please go to
http://www.ucalgary.ca/chem/grad
and follow the steps outlined in
http://www.ucalgary.ca/chem/grad/apply
Information is also available about financial support
http://www.ucalgary.ca/chem/grad/financialinfo
as well as language
requirements.
hhttp://www.ucalgary.ca/chem/grad/admissions

http://www.ucalgary.ca/chem/grad/admissions
More information about our graduate program can
be found at
http://www.cobalt.chem.ucalgary.ca/group/positions.html
as well as the Ziegler group
http://www.cobalt.chem.ucalgary.ca/group/master.html .
Do not send any documents directly to the Ziegler group.


However you might indicate in an e-mail that you plan to apply
(Ziegler[A]ucalgary.ca) . 

Dr. Tom Ziegler
Canada Research Chair in
Theoretical Inorganic Chemistry
University of Calgary
University Drive 2500
Calgary,Alberta
Canada T2N 1N4
Internet: ziegler~~ucalgary.ca
http://www.cobalt.chem.ucalgary.ca/group/master.html
FAX (403) 289-9488
TEL (403) 220-5368