Post Doctorate Research Associate – Computational Chemist

Overview We are seeking a Postdoctoral Research Associate who will focus on applying atomistic simulations, statistical mechanics, and machine learning methods to understand complex chemical processes including catalyst systems, and chemical, thermal, and electrochemical conversion processes at heterogeneous interfaces and in confined environments for catalysis-related applications. Computational methods will primarily involve density functional theory calculations and molecular dynamics simulations using classical, ab initio, and machine-learning potentials. The successful candidate will be in the Physical Sciences Division (PSD), Physical & Computational Sciences Directorate at Pacific Northwest National Laboratory (PNNL), as part of a multidisciplinary, multi-institutional team involving specialists, in theory, materials synthesis, surface characterizations, and spectroscopies. The successful candidate will also have opportunities to collaborate with a diverse range of staff from experimental and theory groups across PNNL. Responsibilities Conduct pioneering research in modeling and simulation of complex chemical processes including chemical, thermal, and electrochemical processes for catalytic conversions. Work with a diverse team of scientists seeking to advance scientific understanding of structures, energetics, and catalytic reaction mechanisms in confined environments and at heterogeneous interfaces. Independently plan and conduct simulations and work with experimentalists to help interpret spectroscopic results Possess excellent communication skills and be able to proactively communicate with other scientists/engineers internally and externally to build the teams Be responsible for preparing, presenting, and reporting research results and publishing scientific results in key peer-reviewed journals in a timely manner Qualifications Minimum Qualifications: Candidates must have received a PhD within the past five years (60 months) or within the next 8 months from an accredited college or university. Preferred Qualifications: A Ph.D. in theoretical or computational chemistry, physics or chemical engineering, with experience in modeling, simulations, and statistical mechanical analysis or closely related fields, completed within the last five years Experience or knowledge in some of the following areas: static Density Functional Theory (DFT) calculations (e.g., ORCA, Gaussian, NWChem), classical molecular dynamics simulations (LAMMPS, GROMACS) or DFT-based MD simulations (e.g., CP2K, Quantum Espresso, VASP), advanced free energy simulation methods (e.g., metadynamics, thermodynamic integration), development of machine-learning force fields for modeling of the solid/liquid interfaces, theoretical spectroscopies Hazardous Working Conditions/Environment Not applicable Additional Information Not applicable Testing Designated Position Not applicable About PNNL Pacific Northwest National Laboratory (PNNL) is a world-class research institution powered by a highly educated, diverse workforce committed to the values of Integrity, Creativity, Collaboration, Impact, and Courage. Every year, scores of dynamic, driven people come to PNNL to work with renowned researchers on meaningful science, innovations and outcomes for the U.S. Department of Energy and other sponsors; here is your chance to be one of them! At PNNL, you will find an exciting research environment and excellent benefits including health insurance, flexible work schedules and telework options. PNNL is located in eastern Washington State—the dry side of Washington known for its stellar outdoor recreation and affordable cost of living. The Lab’s campus is only a 45-minute flight (or ~3 hour drive) from Seattle or Portland, and is serviced by the convenient PSC airport, connected to 8 major hubs. Commitment to Excellence, Diversity, Equity, Inclusion, and Equal Employment Opportunity Our laboratory is committed to a diverse and inclusive work environment dedicated to solving critical challenges in fundamental sciences, national security, and energy resiliency. We are proud to be an Equal Employment Opportunity and Affirmative Action employer. In support of this commitment, we encourage people of all racial/ethnic identities, women, veterans, and individuals with disabilities to apply for employment. Pacific Northwest National Laboratory considers all applicants for employment without regard to race, religion, color, sex (including pregnancy, sexual orientation, and gender identity), national origin, age, disability, genetic information (including family medical history), protected veteran status, and any other status or characteristic protected by federal, state, and/or local laws. We are committed to providing reasonable accommodations for individuals with disabilities and disabled veterans in our job application procedures and in employment. If you need assistance or an accommodation due to a disability, contact us at [email protected]. Drug Free Workplace PNNL is committed to a drug-free workplace supported by Workplace Substance Abuse Program (WSAP) and complies with federal laws prohibiting the possession and use of illegal drugs. Mandatory Requirements Battelle requires employees to have a COVID-19 vaccine as a condition of employment, subject to accommodation. Applicants are required to disclose their vaccination status following a conditional offer of employment and must attest to being fully vaccinated with a Center for Disease Control (CDC)-approved COVID-19 vaccination, or provide documentation of need for medical or religious exemption from the COVID-19 vaccination requirement. Please be aware that the Department of Energy (DOE) prohibits DOE employees and contractors from having any affiliation with the foreign government of a country DOE has identified as a “country of risk” without explicit approval by DOE and Battelle. If you are offered a position at PNNL and currently have any affiliation with the government of one of these countries you will be required to disclose this information and recuse yourself of that affiliation or receive approval from DOE and Battelle prior to your first day of employment.