Electronic Structure and Data-Driven Materials Design

Brookhaven National Laboratory is committed to employee success and we believe that a comprehensive employee

benefits:

program is an important and meaningful part of the

compensation:

employees receive.

• Review more information at BNL |

Benefits:

Program In this position, you will conduct first-principles simulations and data-driven analyses to understand and design catalytic materials with targeted redox and adsorption behavior. You will combine density functional theory, thermodynamics, and automated Python-based workflows to generate physically grounded datasets describing oxidation states, defect formation, and surface reactivity under realistic conditions.

A central aspect of the role is the derivation of interpretable descriptors from electronic structure calculations and the application of machine-learning methods (e.g., Random Forest Trees and related ensemble models) to identify key controls governing catalytic performance. You will work closely with experimental collaborators to interpret spectroscopic and catalytic measurements and to guide future experiments.

In addition, this position will contribute to the development of reusable computational workflows, data products, and analysis approaches that support broader data-enabled research activities at the Center for Functional Nanomaterials, including potential integration with user-facing data services and facility-scale analysis pipelines.

Essential Duties and

Responsibilities:

• You will perform first-principles electronic structure and surface thermodynamics calculations to model redox processes, adsorption, and defect stability in catalytic materials.
• You will develop and use Python-based, automated computational workflows for simulation setup, execution on HPC resources, and systematic post-processing of results.
• You will derive physically interpretable electronic, geometric, and thermodynamic descriptors from simulation data and apply machine-learning methods (e.g., Random Forest Trees and related approaches) to identify governing trends.
• You will use computational spectroscopy and electronic structure analysis to interpret and rationalize experimental measurements, working closely with experimental collaborators.
• You will contribute to the development of reusable workflows, analysis tools, and data products that support data-enabled research and evolving user-facing data services at the Center for Functional Nanomaterials.

Required Knowledge,

Skills:

, and Abilities: • You have a Ph.D. in a relevant discipline (Materials Science, Physics, Electrical Engineering, or a related engineering discipline), conferred within the past five years or to be completed prior to the starting date.

• You have

experience:

modeling chemically non-trivial electronic structure, such as mixed or non-integer oxidation states, redox-active materials, defect states, or unconventional bonding environments, using first-principles methods.

• You have

experience:

using Python for scientific computing, including data analysis, automation, or workflow development.

• You have

experience:

applying machine-learning or statistical methods (e.g., Random Forest Trees, gradient boosting, or related approaches) to analyze scientific datasets.

• You have

experience:

working in a high-performance computing (HPC) environment, including job submission and management of computational workloads.

• You are committed to fostering an environment of safe scientific work practices.

Preferred Knowledge,

Skills:

, and Abilities: • You have

experience:

deriving and interpreting physically meaningful descriptors from simulation data to rationalize structure–property or structure–reactivity relationships.

• You have

experience:

with computational spectroscopy, using electronic structure calculations to interpret or rationalize experimental spectroscopic measurements (e.g., vibrational, electronic, magnetic, or core-level spectroscopy).

• You have

experience:

applying LLM-based tools for literature-informed data extraction within computational workflows.

• You have familiarity with modeling solvent effects and environmental conditions, such as implicit solvation, temperature, or gas-phase chemical potentials, in computational studies.
• You work effectively in a collaborative, interdisciplinary research environment and communicate clearly through technical writing, presentations, and well-documented code.

Other Information: •This is a 2-year Postdoc Assignment. •BNL policy requires that after obtaining a PhD, eligible candidates for research associate appointments may not exceed a combined total of 5 years of relevant work

experience:

as a post- doc and/or in an R&D position, excluding time associated with family planning, military service, illness, or other life-changing events. •Candidates must have completed all degree

requirements:

by the commencement. Brookhaven National Laboratory is committed to providing fair, equitable and competitive

compensation:

The full salary range for this position is $71900 - $82400 / year. Salary offers will be commensurate with the final candidate’s qualification,

education:

and

experience:

and considered with the internal peer group. Brookhaven National Laboratory requires all non-badged personnel including visitors to produce a REAL-ID or REAL-ID compliant documentation to access Brookhaven National Laboratory – view more information at www.bnl.gov/real-id. This is due to nationwide identification

requirements:

for federal site access as required by the federal REAL ID Act. Those not in possession of a REAL ID-compliant document will not be permitted to access the site which includes access to the Laboratory for interviews.

About:

Us Brookhaven National Laboratory (www.bnl.gov) delivers discovery science and transformative technology to power and secure the nation’s future. Brookhaven Lab is a multidisciplinary laboratory with seven Nobel Prize-winning discoveries, 37 R&D 100 Awards, and more than 70 years of pioneering research.

The Lab is primarily supported by the U.S. Department of Energy’s (DOE) Office of Science. Brookhaven Science Associates (BSA) operates and manages the Laboratory for DOE. BSA is a partnership between Battelle and The Research Foundation for the State University of New York on behalf of Stony Brook University.

BSA salutes our veterans and active military members with careers that leverage the

skills:

and unique

experience:

they gained while serving our country, learn more at BNL | Opportunities for Veterans at Brookhaven National Laboratory. Equal

Opportunity:

/Affirmative Action Employer Guided by our core values of integrity, responsibility, innovation, respect, and teamwork, Brookhaven Science Associates is an Equal Employment

Opportunity:

Employer-Vets/Disabled. We are committed to fostering a respectful and collaborative environment that fuels scientific discovery. We consider all qualified applicants without regard to any characteristic protected by law. All qualified individuals are encouraged to apply. We ensure that individuals with disabilities are provided reasonable accommodation to participate in the job application or interview process, to perform essential job functions, and to receive other

benefits:

and privileges of employment. Please contact us to request accommodation. *VEVRAA Federal Contractor BSA employees are subject to restrictions related to participation in Foreign Government Talent Recruitment Programs, as defined and detailed in United States Department of Energy Order 486.1A. You will be asked to disclose any such participation at the time of hire for review by Brookhaven.

The full text of the Order may be found at: https://www.directives.doe.gov/directives-documents/400-series/0486.1-BOrder-a/@@images/file Welcome. If you are looking for your next career move—to a place where your

skills:

and strengths contribute to groundbreaking discovery and innovation—Brookhaven National Laboratory may be where you belong. Here you can explore open positions and apply to the ones that suit you, your

skills:

, and strengths. You can also keep track of your progress in the selection process and new postings that might interest you. Thanks for your interest in joining the Brookhaven Lab team. At Brookhaven Lab, everyone has a role in discovery science and transformative technology that's helping power and secure the nation’s future.

We are home to world-class scientists, engineers, technicians, and other professionals as well as unique facilities that attract thousands of researchers annually from across the country and around the globe. Our track record includes seven Nobel Prize-winning discoveries, 37 R&D 100 Awards (the "Oscars of Innovation"), and countless other advances.