Computational Chemistry PostDoc

Los Alamos National Laboratory
Los Alamos, New Mexico
Apr 21, 2021
Jun 20, 2021
Field of specialization
Computers / Computational / Informatics
Work Function
Job Type
Full time

Los Alamos National Laboratory (LANL) is a multidisciplinary research institution engaged in science and engineering on behalf of national security. We are seeking several highly motivated candidates for Computational Chemistry postdoctoral appointments to work with Danny Perez, Enrique R. Batista and Ping Yang at the Theoretical Division of Los Alamos National Laboratory.

Successful candidates will work with a very dynamic multidisciplinary research team. The positions are in support of several exciting research projects, including liquid phase coordination chemistry, chemical bonding and reactivity studies using electronic structure approaches, and methodology development and application for long-timescale methods for molecular dynamics. Particular areas of interest include:

Applications of state-of-the-art atomistic methods to a range of problems in computational chemistry, including:

  • Coordination chemistry, dynamics and kinetics in liquid phase and at interfaces
  • Chemical bonding and reactivity, as well as spectroscopic signatures of organo-metallic systems using electronic structure methods, including both DFT and wave-function based methods
  • Chemistry and dynamics of catalytic behavior of metal oxide surfaces

Computational method development:

  • Machine learning approaches for the efficient exploration of chemical space
  • Development of semi-empirical methods for heavy elements
  • Application, development and implementation, of long-timescale atomistic methods

The ideal candidate would 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


  • A Ph.D. in Computational Chemistry, Physics, Computational Science or closely related discipline, earned within the past five years
  • Solid understanding of relevant computational methodologies and fundamental chemistry, such as quantum mechanics, statistical mechanics and rate theories
  • Extensive experience with major quantum chemistry and/or condensed phase electronic structure computational packages
  • Demonstrated ability to communicate technically and interpersonally, both verbally and in writing
  • Preferred skills include experience in developing new simulation methodologies, developing or maintaining scientific software, running and analyzing molecular dynamics simulations and using large-scale, high-performance computing resources
  • Contract Period: 24 months; extension to 36 months possible upon mutual agreement

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.

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Los Alamos National Laboratory is an equal opportunity employer and supports a diverse and inclusive workforce. All employment practices are based on qualification and merit, without regards to race, color, national origin, ancestry, religion, age, sex, gender identity, sexual orientation or preference, marital status or spousal affiliation, physical or mental disability, medical conditions, pregnancy, status as a protected veteran, genetic information, or citizenship within the limits imposed by federal laws and regulations. The Laboratory is also committed to making our workplace accessible to individuals with disabilities and will provide reasonable accommodations, upon request, for individuals to participate in the application and hiring process. To request such an accommodation, please send an email to or call 1-505-665-4444 option 1.