The Theoretical Chemistry Section of the Chemistry Division, U.S. Naval Research Laboratory (NRL) has multiple openings for Postdoctoral Fellows in the areas of machine learning and theoretical chemistry of energetic materials. Available research topics and desired qualifications for each area are listed below. When responding to this ad, please provide a brief summary of your research interests and your CV.
Research in the machine learning area will focus on application of machine learning algorithms to analysis of existing and development of new synthetic routes to high-energy-density compounds of interest to the Navy. Available research topics include analysis of data available in commercial reaction databases, reaction data visualization for validation by human experts, design of customized machine representations for specific chemical transformations, on-the-fly augmentation of training data, and neural networks for feasibility ranking of machine- or human-proposed synthetic pathways.
Research in the theoretical chemistry area will focus on applications of atomistic first-principles methods to thermal, mechanical, and reactive properties of explosives and solid rocket propellants. Available research topics include ab initio molecular dynamics simulations of thermal and mechanical properties of molecular and ionic crystals, reaction path optimizations and transition state theory of condensed-phase decomposition reactions, infrared absorption and Raman spectroscopy of reaction intermediates, and high-temperature/high-pressure polymorphism in molecular crystals.
The applicants must be U.S. citizens or U.S. permanent residents and have Ph.D. in Chemistry, Physics, Chemical Engineering, Materials Science, or related discipline. The applicants must have experience of performing original research, as demonstrated by records of first-author publications in peer-reviewed journals, conference papers, and presentations.
In the machine learning area, priority will be given to candidates with demonstrated experience with high-level languages such as Python or MATLAB as well as basic understanding of organic chemistry principles and terminology. Prior experience with machine learning algorithms and libraries (Tensorflow, Scikit-Learn, RDKit, and others) is desirable but not required.
In the theoretical chemistry area, priority will be given to candidates with demonstrated knowledge of density functional theory and experience with quantum chemistry or solid-state physics codes (CP2K, VASP, Quantum Espresso, Gaussian, etc.). Prior experience with ab initiomolecular dynamics, computational infrared spectroscopy, or crystal structure prediction is desirable but not required.
The United States Naval Research Laboratory (NRL) is the corporate research laboratory for the United States Navy and the United States Marine Corps. It conducts basic scientific research, applied research, technological development and prototyping. NRL has served the Navy and the nation for 90 years and continues to meet the complex technological challenges of today's world. NRL was included in The Scientist's Best Places to Work as a Postdoc. NRL is an Equal Opportunity Employer.
The Theoretical Chemistry Section of the Chemistry Division conducts a broad basic research program in computational chemistry, materials science, and condensed-matter physics, covering topics such as energetic materials, heterogeneous catalysis, nanoelectronics, electrochemistry, and chemical dynamics under extreme conditions. The Section frequently interacts with a number of research groups in the Department of Defense, Department of Energy, and academia. Excellent computational facilities are available in-house and through the Department of Defense High-Performance Computing (DoD HPC) Modernization Program.
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