The Bowman Group in the Department of Chemistry and the Emerson Center
for Scientific Computation at Emory University, Atlanta, GA, has an
opening for a post-doc to work on ab initio modelling of small molecules.
Our interest is in studies of reaction dynamics and ro-vibrational
excitations. We use a combination of methods: electronic structure
calculations followed by global fitting to obtain a potential energy
surface, and then classical molecular dynamics, diffusion or
path-integral Monte Carlo, or direct solution of the Schroedinger
equation for the nuclear configuration. For a more detailed view of
aspects of this work please see Refs. [1-3]. Our desired candidate
will have an excellent background in scientific computing and experience
with some of the mentioned approaches.
Applications may be sent to Joel M. Bowman ([log in to unmask])
or to Bastiaan J. Braams ([log in to unmask]). We wish to fill
the position soon.
Emory University is an equal opportunity employer.
[1] Alex Brown, Bastiaan J. Braams, Kurt Christoffel, Zhong Jin, and
Joel M. Bowman: Classical and quasiclassical spectral analysis of CH5+
using an ab initio potential energy surface. J. Chem. Phys. 119
(2003) 8790-8793.
http://content.aip.org/JCPSA6/v119/i17/8790_1.html
[2] X. Huang, B. J. Braams, S. Carter, and J. M. Bowman, "Quantum
Calculations of Vibrational Energies of H3O2- on an ab Initio
Potential", J. Amer. Chem. Soc., in press. Web link.
http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja049801i
[3] Joel M. Bowman, Stuart Carter and Xinchuan Huang: MULTIMODE: a
code to calculate rovibrational energies of polyatomic molecules.
Internat. Rev. Phys. Chem. 22 (2003) 533-549 .
Bas Braams
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