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MOLECULAR-DYNAMICS-NEWS  August 2012

MOLECULAR-DYNAMICS-NEWS August 2012

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Subject:

Sandia Postdoctoral Appointee in Theoretical and Computational Chemistry

From:

Judit Zádor <[log in to unmask]>

Reply-To:

Judit Zádor <[log in to unmask]>

Date:

Thu, 30 Aug 2012 00:38:40 +0100

Content-Type:

text/plain

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The Combustion Chemistry Department seeks a highly motivated postdoctoral fellow. The position is in the field of theoretical and computational chemical kinetics, and the appointee will be part of a team developing new strategies and a new computer code for high-accuracy ab initio gas-phase kinetics calculations. The position is based in Livermore, California, and is advised by Drs. Ahren W. Jasper and Judit Zádor. The position will involve occasional travel to Argonne National Laboratory, where the other half of this collaborative effort is based. 

The primary task of the postdoctoral fellow will be the development of new methods and a new open-source computer program for calculating elementary rate coefficients in the gas-phase. Topics of research include the development, validation, and application of new methods for: direct transition state theory calculations, vibrational anharmonicity corrections, tunneling corrections, collisional energy transfer simulations, master equation analysis, uncertainty analysis, etc. The work is funded by the Department of Energy's Basic Energy Sciences program.

This position falls under Job Opening 641301 -- All candidates must apply online at www.sandia.gov/careers

Required
Ph.D. in chemistry, physics, or closely related field, with emphasis on theoretical physical chemistry. The candidate must have a substantial interest in code development, and must be familiar with either Fortran, C++, or C. Good communication skills are a must. 

U.S. citizenship is _not_ required.

Desired
A good understanding of gas-phase chemical kinetics, experience with parallel programming, and familiarity with popular chemical kinetics, electronic structure, and/or chemical modeling codes is desired.

Salary: $85,700/year
Location: Livermore, CA, USA

Department Description:  The Combustion Chemistry program, under the principal sponsorship of the Department of Energy's Office of Basic Energy Sciences, seeks to reveal the key chemical processes that underlie the complex mechanisms of combustion. The program emphasizes determination of the rates and mechanisms of chemical reactions, characterization of molecular structure and energetics, and development of full descriptions of chemical composition and evolution of combustion systems.  Researchers in the program employ laser-based pump/probe techniques to interrogate chemical reactivity and structure, ion-imaging to simultaneously measure velocity and internal-state distributions of reaction products, experimental techniques in the picosecond and femtosecond domains to directly probe energy transfer and conversion within and between molecules, and laser-based methods directed at detection of combustion-generated particles.  In other work, molecular photolysis is coupled with absorption/fluorescence detection methods to determine the thermal rate coefficients and product distributions for reactions that constitute the individual steps in the combustion chain process. Current computational efforts include ab initio calculations of molecular structure and energetics and computer modeling of the complete kinetics of combustion processes in both laminar and turbulent environments.

Sandia National Laboratories is the nation's premier science and engineering lab for national security and technology innovation. We are a world-class team of scientists, engineers, technologists, post docs, and visiting researchers all focused on cutting-edge technology, ranging from homeland defense, global security, biotechnology, and environmental preservation to energy and combustion research, computer security, and nuclear defense.

Sandia National Laboratories is an Equal Opportunity Employer M/F/D/V.

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