Dear colleagues,

I hope you don't mind this advertisement that I kindly ask you to
forward to possibly
interested students and postdocs. My apologies in case you receive
this advertisement twice.

with best regards,

Luuk.

---- Advertisement starts here --------

Read this also on : http://www.chem.vu.nl/~visscher/Advertisement.htm

The research group of Lucas Visscher at the Vrije Universiteit
Amsterdam has vacancies for

Three PhD students and two Postdocs

in the project:

Seamless computational chemistry
Quantum chemical methods are nowadays routinely used to predict and
explain properties of small
to medium sized molecules. What is still difficult, however, is the
formulation of a consistent
approach to treat macromolecules and ensembles of many small
molecules. This research project
is directed towards the development of orbital free embedding schemes
that will seamlessly
connect various quantum and classical mechanical approaches. The
embedding scheme allows for
charge transfer and polarization effects and can incorporate high-end
(wave function) and
low-end (molecular mechanics) methods. The resulting divide-and-
conquer algorithm works
like a magnifying glass that provides details of interesting or
difficult parts of a large
system. This is essential for a wide range of applications; examples
are enzymatic catalysis,
the nuclear fuel recycling process and light harvesting, in which
respectively the reaction
mechanism, the coordination energy and the electronic absorption need
to be described by an
adequate quantum mechanical method.

The five subprojects for which positions are available are briefly
described below.
More information is available upon request (mail: visscher_at_chem.vu.nl).

1. QM and QM/MM molecular dynamics based on the ADF programme (1
postdoc)
The focus of this work will be the implementation of molecular
dynamics methods in the
ADF program system. Modern object oriented programming languages will
be employed to
obtain a generic tool that also allows for inclusion of other
electronic structure methods.
Applications of the method are planned in the framework of
subprojects 2 and 3, and the postdoc
is therefore expected to get involved in these projects as well.

2. Frozen density embedding (1 PhD student)
Initially the PhD student will work on extending the seamless
computational approach by
implementation of molecular gradients. This step is necessary for the
main subject of
the PhD project: the study of homogeneous catalysis by transition
metal complexes, both
in industrial and in biochemical applications.

3. Theoretical studies of actinide complexation and solvation (1 PhD
student)
The PhD student will apply computational chemistry techniques to aid
in the understanding
of the mechanism of complexation and transport of actinide and
lanthanide ions. Collaborations
with experimental groups working on actinide chemistry will be take
place within the EU network
of excellence ACTINET.

4. Gradients and Hessians for the relativistic coupled cluster method
(1 postdoc)
Main focus in this project will lie on implementation of molecular
gradients at the CCSD (T)
level of theory for the Dirac-Coulomb-Breit Hamiltonian. This method
will be applied to compute
molecular properties (see project 5) and in order to obtain precise
structures of complexes
that contain one or more heavy elements.

5. Calculations of molecular properties (1 PhD student)
The PhD student will apply the embedded relativistic coupled cluster
approach to compute the
experimentally important NMR chemical shifts of 129Xe. Long term goal
is to compute nuclear
shielding surfaces for various systems of experimental relevance. A
possible side line is the
study of molecular parity violation.

Requirements for the PhD students
- Master's degree in Chemistry or Physics
- Experience in the application of quantum mechanical methods

Requirements for the postdoctoral positions
- PhD degree in Chemistry or Physics with a relevant specialization
for the chosen subproject
- Experience with modern scientific programming languages

Information
For more information, please contact dr. Lucas Visscher,
visscher_at_chem.vu.nl, tel: +31 20 5987624.

Conditions
The PhD students will be appointed fulltime for an initial duration
of 12 months. After
satisfactory evaluation the appointment will be extended to a total
duration of 4 years
and completed with a thesis. The salary is determined according to
the collective rules (CAO)
of the Dutch universities. PhD students receive a gross salary of €
1.877,- per month in the
first year, gradually increasing to € 2.407,- per month in the last
year.

The postdoctoral positions are fulltime for duration of 24 months.
Salary for the postdoctoral
positions depends on qualification and experience. More information
(in dutch) is available
at www.vu.nl/vacatures.

Applications
Written application should be sent (write the vacancy number on the
top left side of the letter
and the envelope) within four weeks after this announcement to the
following address:
Vrije Universiteit, faculteit der Exacte Wetenschappen, Human
Resources Department,
De Boelelaan 1083a, 1081 HV Amsterdam.

You can also apply through mail: visscher_at_chem.vu.nl or FEW-
vacatures_at_few.vu.nl
Received on 2006-01-26 10:38:05