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Date: Sat Feb 11 13:25:57 2023
Subject: 23.02.11 Computational Chemistry Postdocs, Los Alamos National Laboratory, Los Alamos, New Mexico

Computational Chemistry Postdocs, Los Alamos National Laboratory, Los Alamos, New Mexico

Los Alamos National Laboratory (LANL) is seeking several highly motivated candidates for postdoctoral appointments to work with Ping Yang, Danny Perez, Enrique R. Batista and at the Theoretical Division of Los Alamos National Laboratory. The successful candidate will work in a very dynamic multidisciplinary research team. The positions are in support of several exciting research projects with a focus on f-elements chemistry, including data-science driven separation chemistry, fundamental chemical bonding and spectroscopy, and molten salt systems. Particular areas of interest include:

  • Quantum mechanical based semi-empirical methods for heavy elements
  • machine learning approaches for reaction network learning and optimal experiment design
  • Coordination chemistry, dynamics and kinetics in liquid phase and at interfaces
  • Chemical bonding and reactivity, spectroscopic signatures of organoactinide systems using electronic structure methods, including both DFT and wave-function based methods

The ideal candidate should have expertise in multiple areas. Projects can be tailored to combine several aspects, depending on the applicant's strengths and interests.

Candidates may also be nominated for a Director's Fellowship and outstanding candidates may be considered for the prestigious Darleane Christian Hoffman, Richard P. Feynman, J. Robert Oppenheimer, or Frederick Reines Fellowships. Applicants with US citizenship will also be considered for the Metropolis Postdoctoral Fellowship in Computational Physics. For these fellowships, the research scope can be broadened to include any topic of mutual interest.

For general information to the Postdoc Program go to

Minimum Requirements:

  • Demonstrated ability to carry out independent and collaborative research.
  • Solid understanding of relevant computational methodologies and fundamental chemistry, such as quantum mechanics, statistical mechanics, rate theories
  • Extensive experience with major quantum chemistry and/or condensed phase electronic structure computational packages.
  • Demonstrated ability to communicate both technically and interpersonally both orally and in writing.

Education/Experience: A Ph.D. in Computational Chemistry or Physics, earned within five years of the employment start date.

Desired Qualifications:

  • Experience in developing new simulation methodologies, especially that address challenges relevant to long-time simulations.
  • Experience with developing and applying machine learning approaches for chemical problems
  • Experience with developing or maintaining scientific software.
  • Experience in using large-scale high performance computing resources.

We Are Delivering Scientific Excellence
Los Alamos National Laboratory is more than a place to work. It is a catalyst for discovery, innovation and achievement. It's one of the reasons we attract world-class talent who contribute greatly to our outstanding culture. Professional development, work/life balance and a diverse and inclusive team foster lasting career satisfaction. Our onsite cafeterias and medical, fitness and breastfeeding facilities, education assistance and generous compensation and benefits reflect our commitment to providing our people with all they need for personal and professional growth.

Location: This position will be located in Los Alamos, NM.

COVID Vaccine:
The COVID vaccine is mandatory for all Laboratory employees, on-site contractors, and on-site subcontractors unless granted an accommodation under applicable state or federal law. This requirement will apply to those working on-site, those teleworking, and all new hires.

Notes to Applicants:

  • Applicants must apply online, and should submit a CV and a cover letter. The cover letter should address the minimum job requirements and desired skills of this position, with specific examples from your academic and research experience.
  • To receive full consideration, please ensure that your application package provides all of the information requested above.
  • Evaluation of applications will commence immediately and continue until the position is filled.
  • Contract Period: 24 months, extension to 36 months possible upon mutual agreement
  • No Clearance: Position does not require a security clearance. Selected candidates will be subject to drug testing and other pre-employment background checks.

Apply now:, search IRC114187 at:

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