Up to 4 graduate student positions in theoretical or computational 
chemistry will become available in my group by 
May 1  2009, September 1 2009 or January 1 2010. The successful 
applicants will be involved with the development of new computational 
methods or applications of state-of-the-art methodology to problems of 
chemical interest. Application deadlines are January 1 2009, May 1 2009, and
 September 1 2010, 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). 
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 reactions 
in 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 complexes
A large number of properties in transition metals are not calculated 
properly by pure density functionals. Examples are energy splittings 
of spin states, d-d and charge transfer transition energies, covalency 
in 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. 

The applicant 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. 

It should also be mentioned that Calgary is nicely situated at 
the foothills of the Canadian Rockies with only one hours drive to
Banff National park. The area has some of the best ski facilities 
in the world. Further, excellent sporting facilities are available on 
Campus, including a large indoor Olympic speed skating ring. Calgary 
is a safe modern city with a pleasant climate and an abundance of modern
inexpensive housing. 

 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. More information about our graduate program can 
be found at 
nhttp://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