International Scholarships

General
The group is working in diverse fields, ranging from the development of quantum chemical methods and software to electronic structure theory and computational chemistry. Method development focuses on density functional theory (DFT), relativistic effects, and surface-molecule interactions. The groups research has resulted in the well-known quantum chemical code ADF, which is used worldwide. Much national and international collaboration contribute to a stimulating research environment. See http://www.chem.vu.nl/en/sec/tc/

Project
Theoretical study of oxidation catalysis at metallic centers (Fe, Mn, Cu) including solvent effects. Oxidation catalysis is very important both in biological systems(respiration) and in industry (bulk chemistry, bleaching, wastewater treatment). This research is aimed at elucidating the reaction mechanisms of oxidation at transition metal centers in solution, using computational and theoretical methods.

Theoretical methods will consist of density functional calculations of two types: DFT molecular orbital calculations with the ADF program for accurate calculation and electronic structure analysis, and Car-Parrinello MD calculations to obtain information on the dynamics of the reaction and on the solvent effects, in particular the effect of the solvent on the entropic contribution to the reaction barriers. Recently direct effects of the solvent on the electronic structure aspects of the reaction were shown to be very important, and will be further subject of the proposed investigated. The ultimate goal is theoretical exploration of catalyst improvement by modification of the various factors – form of “active” oxygen used or generated, metal involved and oxidation state of the metal, ligand environment, solvent chosen.

This project is part of the Research Programme of the National Research School Combination “Catalysis by Design”.

Requirements
The candidate for this position is expected to have completed a Master in chemistry or physics, in a theoretical direction or with a strong theoretical component.

Conditions
The initial contract is for one year, which upon mutual agreement and satisfaction will be extended by three years. You are supposed to have a thesis finished at the end of the fourth year. The gross monthly salary is  1.933,- during the first year, which increases to 2.502.- in the fourth year. The university campus in the southern part of the city, close to Schiphol airport (one train stop).

Send your application to
prof E. J. Baerends,
Faculty FEW/Chemistry,
De Bolelaan 1083,
1081 HV, Amsterdam, The Netherlands,
who can also be contacted for more information:
tel. +31 (0)20 59 87 621; email: ej.baerends at few.vu.nl
Applications should contain CV, including details on the educational program (which courses?) and references.

Tags: chemistry, Computational-Chemistry, PhD Student for Theoretical Chemistry Netherlands