Applications are invited for a postdoctoral position in theoretical/computational chemistry in the group of Prof. Zlatko Bacic at New York University, New York. The position is available immediately, but there is a flexibility of a couple of months regarding the starting date. The initial appointment will be for one year, and can be extended upon mutual consent.

Current research areas are:

Quantum dynamics of hydrogen molecules in confined geometries: clathrate hydrates, metal-organic frameworks, nanohorns, fullerenes (C60, C70, ...)

Rigorous, full-dimensional quantum treatment of the coupled translation-rotation (T-R) dynamics of multiple hydrogen molecules and methane inside the cages of clathrate hydrates whose framework is formed by hydrogen-bonded water molecules, metal-organic frameworks, carbon nanohorns, and other nanoporous materials, as well as the fullerenes C60 & C70. These nanoporous materials have emerged recently as highly promising hydrogen storage materials. Methane hydrates, deposited in vast amounts on the ocean sea floors, represent the largest source of hydrocarbon on Earth. On the fundamental side, these systems allow exploration of the intriguing behavior of highly quantum species in confined geometries having different shapes, symmetries, and sizes. This will be investigated quantitatively by means of fully coupled high-dimensional (up to 10D) calculations of excited T-R eigenstates of one or more encapsulated molecules, and by using the diffusion Monte Carlo (DMC) and path integral Monte Carlo (PIMC) methods. Our results will permit direct comparison with, and detailed interpretation of, a substantial body of experimental data, as well as guide future experiments.

Dynamical properties of molecule-doped quantum clusters of hydrogen and helium

Quantitative theoretical description, mainly utilizing DMC and PIMC calculations, of the dynamical properties of molecule-doped quantum clusters, for example the HF molecule in clusters of molecular hydrogen and helium-microsolvated large aromatic molecules (e.g., tetracene, pentacene, phthalocyanine). The emphasis will be on the size evolution of the structural and energetic aspects of quantum solvation, and comparison with experimental studies. Our recent papers on these topics are listed on my web page, http://chemistry.fas.nyu.edu/object/zlatkobacic.html

The work in both areas involves methodological and code development, and large-scale quantum dynamics and ab initio calculations. Candidates should be highly motivated, with a strong background in theoretical chemistry/chemical physics. Experience with state-of-the-art quantum dynamical methods (quantum Monte Carlo, multidimensional bound-state or scattering calculations) and good programming skills are essential.

NYU ( http://www.nyu.edu/ ) is in the heart of Greenwich Village, one of the most vibrant, creative, and historic communities of New York City. The NYU Chemistry Department ( http://chemistry.fas.nyu.edu/page/home ) has an unusually large number of faculty active in Theoretical Chemistry, providing a highly stimulating environment.

Please feel free to contact me for further details.

To apply, please send by e-mail a letter of intent, CV, and the list of publications. Also arrange for two-three letters of recommendation to be sent by e-mail directly to the address below.

Prof. Zlatko Bacic
Department of Chemistry
New York University
New York, NY 10003

E-mail: [log in to unmask]
Phone: (212) 998-8435
Fax: (212) 260-7905
URL: http://chemistry.fas.nyu.edu/object/zlatkobacic.html