A postdoctoral research position is available in the group of Professor
Gregory Ezra at Cornell University to work on the project
"Non-statisticality, selectivity and phase space structure in organic
This project is supported by the International Collaborations in
program in the Chemical Theory, Models and Computational Methods program
at NSF and involves senior co-investigators Stephen Wiggins
(Mathematics, Bristol University, UK)
and Barry Carpenter (Chemistry, Cardiff University, UK).
The proposed work is a theoretical and computational exploration of
nonstatistical dynamics in organic reactions and its relation to
phase space structure in classical Hamiltonian models for polyatomic
This work, motivated by recent experiments, addresses problems of
reactivity and selectivity in organic reactions exploiting
methodology and concepts from the theory of Hamiltonian dynamics.
The overall aim is the development of a phase space approach to understanding
and ultimately predicting nonstatistical dynamics in thermal
reactions of organic molecules.
The research will apply recent theoretical and computational advances in
dynamical systems theory to study reaction dynamics and phase space
structure in multimode molecules, and to probe the dynamical origins
of nonstatistical behavior.
A couple of relevant papers are:
Title: Microcanonical rates, gap times, and phase space dividing surfaces
Author(s): Ezra, Gregory S.; Waalkens, Holger; Wiggins, Stephen
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 130 Issue: 16
Article Number: 164118 DOI: 10.1063/1.3119365 Published: APR 28 2009
Title: Do we fully understand what controls chemical selectivity?
Author(s): Rehbein, Julia; Carpenter, Barry K.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue:
47 Pages: 20906-20922
DOI: 10.1039/c1cp22565k Published: 2011
Applicants should have a strong background in theoretical chemistry,
chemical physics, or
Hamiltonian mechanics, and experience with numerical and symbolic
Familiarity with the theory of chemical reaction rates
and/or phase space approaches to dynamics is desirable.
Regular exchange of researchers between the collaborating
institutions is planned.
The position is available immediately. The
appointment will be for an initial period of 1 year, with renewal
possible for an
additional 2 years subject to mutual agreement.
For further details, please contact:
Professor Gregory Ezra
Dept Chemistry and Chemical Biology
Tel: 607 255 3949
email: [log in to unmask]
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