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MOLECULAR-DYNAMICS-NEWS  November 2012

MOLECULAR-DYNAMICS-NEWS November 2012

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Subject:

Postdoctoral position: Theory @ Cornell University

From:

Greg Ezra <[log in to unmask]>

Reply-To:

Greg Ezra <[log in to unmask]>

Date:

Thu, 15 Nov 2012 12:06:42 -0500

Content-Type:

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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 
reactions".

This project is supported by the International Collaborations in 
Chemistry (ICC)
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 
molecules.
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 
computational software.
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
Cornell University
Ithaca
NY 14853
USA

Tel: 607 255 3949
email: [log in to unmask]

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