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We have an opening for a postdoctoral researcher in computational modeling of chemically reactive degradation processes. You will focus on using all-atom quantum-based approaches to predict and screen gas-, surface-, and condensed-phase chemical reactions involving many potential antagonists that arise as materials age and degrade. Key aspects include the determination of thermodynamic drivers, reaction barriers, and rates for chemical reactions and identification of molecular-scale processes with potential to influence macroscopic material properties. You will be part of an interdisciplinary team and make connections to experimental observables (e.g., mass/vibrational spectra) and continuum-scale models for reactive transport phenomena. This position is in the Computational Chemistry Group in the Reaction Dynamics Group of the Materials Science Division in the Physical and Life Sciences (PLS) Directorate.
- Contribute to the conception, design, and execution of computational chemistry research to address defined problems in chemical degradation of materials.
- Conduct quantum-based modeling of chemical reactions in a wide range of organic and inorganic materials.
- Connect with experimentalists and modelers tackling complex multiscale, multi physics problems in materials science.
- Pursue independent but complementary research interests and interact with a broad spectrum of scientists internally and externally to the Laboratory.
- Present formal and informal overviews of research progress at regular meetings.
- Document research; write and publish papers in peer-reviewed journals, and present results within the DOE community, at working group meetings, and at conferences.
- Perform other duties as assigned.
- PhD in chemistry, chemical engineering, materials science, physics, or a related discipline.
- Experience with density functional theory (DFT) and other ab initio or semiempirical approaches as implemented in popular quantum chemistry codes such as Gaussian, GAMESS, VASP, CP2K, NWChem, or similar.
- Experience with computational approaches to determine reaction paths, barriers, and rates through tools such as the nudged elastic band and transition state theory.
- Experience in conceiving and implementing numerical methods or analysis with high level language used in scientific computing such as Python, BASH, C/C++, and Fortran.
- Proficient verbal and written communication and interpersonal skills as reflected in published peer-reviewed papers and effective presentations at seminars, meetings, and/or teaching lectures.
- Initiative and interpersonal skills with ability to work both independently and in a collaborative, multidisciplinary team environment.
- Experience with molecular dynamics simulations of chemically reactive processes.
- Experience with enhanced sampling methods such as metadynamics or steered dynamics.
- Experience in connecting atomistic simulation results to experiments and/or to continuum-based models.
Pre-Employment Drug Test: External applicant(s) selected for this position will be required to pass a post-offer, pre-employment drug test. This includes testing for use of marijuana as Federal Law applies to us as a Federal Contractor.
Security Clearance: This position requires a Department of Energy (DOE) Q-level clearance.
If you are selected, we will initiate a Federal background investigation to determine if you meet eligibility requirements for access to classified information or matter. In addition, all L or Q cleared employees are subject to random drug testing. Q-level clearance requires U.S. citizenship. If you hold multiple citizenships (U.S. and another country), you may be required to renounce your non-U.S. citizenship before a DOE L or Q clearance will be processed/granted. For additional information, please see DOE Order 472.2.
Note: This is a two year Postdoctoral appointment with the possibility of extension to a maximum of three years. Eligible candidates are those who have been awarded a PhD at time of hire date.
Lawrence Livermore National Laboratory (LLNL), located in the San Francisco Bay Area (East Bay), is a premier applied science laboratory that is part of the National Nuclear Security Administration (NNSA) within the Department of Energy (DOE). LLNL's mission is strengthening national security by developing and applying cutting-edge science, technology, and engineering that respond with vision, quality, integrity, and technical excellence to scientific issues of national importance. The Laboratory has a current annual budget of about $2.3 billion, employing approximately 6,900 employees.
LLNL is an affirmative action/ equal opportunity employer. All qualified applicants will receive consideration for employment without regard to race, color, religion, marital status, national origin, ancestry, sex, sexual orientation, gender identity, disability, medical condition, protected veteran status, age, citizenship, or any other characteristic protected by law.