Computational Scientist

Alsym Energy; Malden (MA); On-site; USD 120,000 - 180,000; Full time

Benefits offered by this job

Prime Location within walking distance

Free on-site parking

On-site gym

Friday Lunch Delivery

Health & Dental Insurance

401k plans and stock options

Flexible PTO

Paid Family & Medical Leave

Job summary

Alsym Energy is seeking a Computational Materials Scientist to design cathode and anode materials for sodium‑ion batteries. You will join the Materials Simulation team and shape research priorities by combining atomistic modeling with materials chemistry to improve energy density, lifetime, rate capability, and safety.

PhD in a relevant field and strong Python/HPC skills are required; collaboration with synthesis and characterization teams to validate predictions will be essential for success.

Qualifications

• PhD with original research and independence.
• Solid‑state chemistry, thermodynamics, electronic structure knowledge.
• DFT for solids with phase stability and defects expertise.
• Connect atomistic results to electrochemical behavior; validate with experiments.
• Strong Python and scientific software skills; automate workflows.
• Publications or patents demonstrating impact.
• Identify problems, own direction, work in a team.
• Design and prioritize material families for experimental evaluation.
• First‑principles calculations on stability, redox, and transport.
• Develop reusable computational capabilities with robust validation.

Responsibilities

• Design and discover cathode/anode materials for sodium‑ion batteries.
• Propose compositions and structures; explain performance limits.
• Bridge fundamental discoveries to practical energy density improvements.
• Collaborate with synthesis and characterization teams to validate predictions.
• Build screening workflows connecting structure to properties.
• Apply ML methods to improve predictions and reduce materials space.

Skills

PhD in materials science

Solid-state chemistry

DFT for solids

atomistic results interpretation

Python & scientific software

experimental collaboration

computational workflow automation

data analysis & reproducibility

material design strategy

validation with experiments

voltage, capacity & transport analysis

structure-property relationships

publication/patent contributions

team mentorship

Education

PhD in materials science, computational chemistry, condensed-matter physics, chemical engineering, or closely related field

Tools

High-performance computing

Job description

Job Title: Computational Material Scientist (Scientist / Senior Scientist)

Job Summary: Alsym Energy is seeking an exceptional computational materials scientist to design and discover cathode and anode active materials for sodium-ion batteries. You will join the Materials Simulation team and work with the team lead to shape research priorities. Combining atomistic modeling with materials chemistry, you will propose new compositions and structures, explain performance limitations, and guide experimental development. Your work will connect fundamental discoveries to practical improvements in energy density, lifetime, rate capability, and safety.

Industry Background: Energy storage is one of the fastest-growing sectors in the global energy economy, with annual stationary storage capacity additions projected to grow 23% per year from 2025 to 2035, driven by surging electricity demand from electrification, data centers, and AI infrastructure. Alsym Energy is the leading developer of non-flammable, high-performance, low-cost sodium-ion batteries for AI data centers, utilities, commercial real estate and anywhere else energy storage is needed.

Key Qualifications:

• PhD in materials science, computational chemistry, condensed-matter physics, chemical engineering, or a closely related field, with a record of original research and increasing scientific independence.
• Deep understanding of solid‑state chemistry, thermodynamics, electronic structure, and structure‑property relationships, with demonstrated work on electrode materials or closely relevant functional materials.
• Research‑level expertise in DFT for solids, including method selection, convergence, and physically sound interpretation. Experience with phase stability, defects, redox processes, or ion‑migration calculations.
• Ability to connect atomistic results to measurable electrochemical or materials behavior, identify model limitations, and work with experimental colleagues to validate hypotheses.
• Strong Python and scientific software skills, experience automating computational workflows, and proficiency with HPC and reproducible data analysis.
• Evidence of exceptional scientific contributions through impactful publications, patents, research software, or industrial materials advances. Ability to identify important problems, take ownership, and influence research direction within a collaborative team.
• Contribute to computational projects for cathode and anode design, discovery, and development. Identify promising material families, formulate hypotheses, and prioritize candidates with a clear path to experimental evaluation.
• Use first‑principles calculations to investigate phase stability, redox behavior, voltage profiles, defects, and structural evolution. Apply atomistic methods to ion transport, surfaces, and interfaces as the scientific question requires.
• Propose composition, doping, defect, microstructure, and surface‑modification strategies. Investigate mechanisms that limit reversible capacity, initial efficiency, rate capability, cycle life, and thermal stability.
• Build screening and analysis workflows that connect structure, composition, and processing to properties. Apply statistical or ML methods where they improve predictions and reduce the cost of exploring materials space.
• Work closely with synthesis, characterization, and electrode teams to design experiments and validate predictions. Use discrepancies to improve models and convert findings into actionable material design rules.
• Evaluate candidates using voltage and usable capacity alongside transport, degradation, and structural stability. Partner with experimentalists to assess electrode energy density, synthesis feasibility, cost, and scale‑up constraints.
• Strengthen reusable computational capabilities through documented datasets, reliable code, and rigorous validation. Anticipate future development needs, contribute intellectual property, mentor colleagues, and communicate clear recommendations.

Preferred Qualifications

• Experience with sodium‑ion or lithium‑ion cathodes or anodes, including polyanionic or layered cathodes, graphite, hard carbon, or other relevant active materials.
• Experience with disorder, phase transitions, interfacial stability, or links between synthesis conditions and material structure; expertise in either cathodes or anodes with interest in the other.
• Experience with MD, nudged elastic band calculations, enhanced sampling, or machine‑learned interatomic potentials.
• Experience with materials informatics, graph neural networks, active learning, or Bayesian optimization, and a record of experimentally validated materials predictions.

Why Join Us?

At Alsym, we believe in equitable compensation and a healthy work‑life balance. Beyond a competitive salary, we offer a benefits package designed to support you both inside and outside the office.

• Prime Location: We are within easy walking distance of the train station.
• Commuter Friendly: Enjoy the convenience of free on‑site parking.
• Health & Wellness: Stay active with access to our free on‑site gym.
• Friday Fuel: We provide free lunch delivery every Friday to celebrate the end of the work week together.
• Health & Dental: Premium insurance coverage through Blue Cross Blue Shield.
• Financial Future: Every employee is eligible for 401k plans and stock options.
• Time to Recharge: A flexible Paid Time Off (PTO) program to help you find your balance.
• Family & Security: Full eligibility for PFML (Paid Family and Medical Leave).

Our Commitment to You

We maintain a firm Anti‑Harassment Policy that includes robust Diversity, Inclusion, Equity, and Gender Protections. We are an equal opportunity employer and value diversity at our company. We do not discriminate on the basis of race, religion, color, national origin, gender, sexual orientation, age, marital status, veteran status, or disability status.

Note: A full, detailed listing of all benefits will be provided following a formal offer of employment.