Join the team in year 2011
Graduate students wanted in theoretical chemistry

Index :

 General information about entering graduate school at the department of chemistry
 What you can expect from  entering the Ziegler Group
 Possible Research Projects in the Ziegler Group
Current Research in the Ziegler Group

Alberta advantage

Entering Graduate School at University of Calgary

    Our Department admits both Canadian and foreign students to graduate school. These students will receive financial assistance throughout the course of their studies (4-5 years) in terms of scholarships or teaching assistance ships. The student will normally spend from 12 months to 18 months finishing the course requirements (4 half courses + a general examination in the students field of specialization. The remaining part of the program is devoted to the students research work. The student will be allocated an interim supervisor and should chose his/her permanent supervisor within 8 months after arriving in Calgary. The course requirements for students with the equivalent of a Masters degree might be reduced to two courses. We do not have entrance examinations. The students are admitted based on their letters of reference, academic records, and recommendations from a panel of faculty members in the applicants field of specialization. Foreign students with English as a second language must pass the TOEFL test with a score of 580. All foreign students will be covered by an inexpensive medical insurance. Students will be fully supported by teaching assistance ships and scholarships for a total of  $24,000 CDN. The tuition fee is covered by research grants in my group .
    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 housing.The next group of students should start on May/September 2008. More information  is available about our  graduate program  including information about regulations for admissione  and  financial assistance .

  back to index

What you can expect from entering the Ziegler Group.   orbital song  (By Pier Phillipsen the free University of Amsterdam)
Students entering my group will learn to formulate chemical problems in molecular and atomistic terms that are amenable to modeling. They will further be exposed to a broad spectrum of both classical and novel modeling techniques that are part of the trade. Finally, they will have 'to face the computer' and become familiar with operating systems, parallel computing, data storage, software maintenance. These are all general skills that will qualify them for jobs not only in chemistry related fields but also in the emerging area of scientific modeling and high performance computing. Skills in chemical modeling in particular and large scale scientific modeling in general will be increasingly sought after by both industry and academia.The ziegler group has a state-of-the-art computer cluster COBALT.You are welcome to take a guided tour with sound

back to index
 

Current or Recently Finished Graduate  Projects in the Ziegler Group

My current research group consists  of five graduate students and eight research associates. We are envolved with the development of density functional theory as a practical tool for molecular kinetics and energetics, with special emphasis on transition metal complexes and homogeneous catalysis  [Chem.Rev. 1991,91,651 and Chem.Rev,, 2005,105 ,2695]. A possible candidate would have a good mathematical background, and interest in implementing computer codes and apply them to chemical problems.
 

(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 ( l). 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.

(You can find numerous presentations by members of the group  here

The Alberta Advantage :

1.  ICORE of Alberta supports over 50 graduate students through its Graduate student fellowships  that are awarded to NSERC postgraduate scholarship holders who choose to  study in an ICT-related field such as computational chemistry at an Alberta university. Specifically, for recipients of NSERC PGS-A scholarships, an additional $12,000 per year is granted by iCORE. Those who hold a PGS-B scholarship receive an additional iCORE award of $15,000 per year. Tenure of these iCORE Graduate Student Fellowships match the tenure of the NSERC scholarships.

2. AIF (Alberta Ingenuity Studentship Awards)Full-time Alberta doctoral or masters students in a science,engineering or agricultural field are eligible to apply for a Studentship Award. It consists of an annual stipend of $20,000 and a $1,500 research allowance. Students currently in their first year of graduate  studies and new students coming into Alberta are both eligible. NSERC PGS-A and PGS-B scholarship holders can receive a top-up grant worth $ 7,000.
ndergraduate Level

  NSERC USRA (Natural Sciences and Engineering Research Council of Canada Undergraduate Student Research Awards)

Postgraduate Level (M.Sc., Ph.D.)
 NSERC PGS A and PGSB (Natural Sciences and Engineering Research Council of Canada PostGraduate Scholarships)
KILLAM (Izaak Walton Killam Memorial Scholarships)
 

Postdoctoral Level
 NSERC PDF (Natural Sciences and Engineering Research Council of Canada PostDoctoral Fellowships) $35,000 a year over a period of two years, application deadline November 15, applicants must be Canadian citizens or permanent residents of Canada;
KILLAM (Killam Postdoctoral Fellowship) $35,000 a year over a period of two years, application deadline November 1, competition internationally open, one fellowship awarded at UofC each year;
 

Other Useful Links (there is money out there)
ScholarshipsCanada
Canadian PostDoc Fellowships and other links concerning science in Canada
Awards for Study in Canada (for non-Canadians by the Canadian Bureau for International Education)
UCLA Scholarship Resource Center (library of scholarship databases)

  back to index
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Current Research Projects in the Ziegler Group.
For possible projects go toCurrent Research Projects in the Ziegler Group

back to index