Graduate student positions in theoretical and computational chemistry. Univ. of Calgary Canada
From: jobs at ccl.net (do not send your application there!!!)To: jobs at ccl.net
Date: Wed Oct 8 08:27:19 2008
Subject: 08.10.08 Graduate student positions in theoretical and computational chemistry. Univ. of Calgary Canada
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
[url]http://www.ucalgary.ca/chem/grad[/url]
and follow the steps outlined in
[url]http://www.ucalgary.ca/chem/grad/apply[/url]
Information is also available about financial support
[url]http://www.ucalgary.ca/chem/grad/financialinfo[/url] as well as language
requirements. More information about our graduate program can
be found at
n[url]http://www.cobalt.chem.ucalgary.ca/group/positions.html[/url]
as well as the Ziegler group
[url]http://www.cobalt.chem.ucalgary.ca/group/master.html[/url] .
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
[url]http://www.cobalt.chem.ucalgary.ca/group/master.html[/url]
FAX (403) 289-9488
TEL (403) 220-5368
[url]http://ccl.net/cca/jobs/joblist/mess0014300.shtml[/url]
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