Computational Chemist

Alsym Energy; Malden (MA); On-site; USD 150,000 - 230,000; Full time

Benefits offered by this job

Prime Location

Free on-site parking

On-site gym

Friday lunch delivery

Blue Cross Blue Shield health & dental

401k + stock options

Flexible PTO

Paid Family Leave

Job summary

Alsym Energy seeks a Computational Physical Chemist to shape electrolyte discovery and development. You will blend physical chemistry with ML/AI, using MD or DFT to propose formulations and transfer insights into battery performance, lifetime, and safety.

Join the Discovery and Early Prototyping team to own research questions from hypothesis to experimental validation, driving high-impact advances for non-flammable sodium-ion batteries. Strong collaboration with experimentalists is essential.

Qualifications

• PhD in physical chemistry, computational chemistry, chemical engineering, electrochemistry, or closely related field with independent research.
• Thermodynamics, statistical mechanics, chemical kinetics, and electrochemistry knowledge.
• Experience with MD or DFT, including model selection and validation.
• ML/AI for scientific prediction with uncertainty assessment.
• Strong Python and scientific software skills and HPC workflows.
• Publish or patent-worthy contributions in relevant fields.
• Define and lead computational electrolyte research agenda and hypotheses.
• Use MD/DFT to study solvent, salt, and interfacial interactions.
• Develop ML/AI models combining simulation and experimental data.
• Investigate stability and interphase formation with diagnostics collaboration.
• Turn results into predictive design rules and ranked candidates.
• Collaborate with experimentalists to design discriminating experiments.
• Build reproducible computational workflows with version control.

Responsibilities

• Lead research questions from hypothesis through validation and transfer to experiments.
• Develop models that predict electrolyte properties from simulation and data.
• Create predictive design rules and select high-value candidates.
• Collaborate with experimental electrolyte scientists on discriminating tests.
• Communicate uncertainty and validation criteria; contribute to IP and tooling.

Skills

PhD in physical chemistry

MD/DFT expertise

ML for science

Python programming

HPC workflows

Interdisciplinary collaboration

Predictive design rules

Education

PhD in physical chemistry

Tools

MD packages

DFT packages

HPC workflows

Job description

Job Title: Computational Physical Chemist (Scientist/ Senior Scientist)

Job Summary: Alsym Energy is seeking an exceptional computational physical chemist to shape the scientific direction of electrolyte discovery and development. You will combine deep physical chemistry with machine learning and AI, supported by expertise in molecular dynamics (MD) or density functional theory (DFT), to propose new formulations and establish predictive design rules. Working within Discovery and Early Prototyping team, you will own research questions from hypothesis through experimental validation and translate molecular insight into improvements in battery performance, lifetime, 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 physical chemistry, computational chemistry, chemical engineering, electrochemistry, or a closely related field, with a record of original research and increasing scientific independence.
• Deep understanding of thermodynamics, statistical mechanics, chemical kinetics, and electrochemistry, with demonstrated application to liquid electrolytes, molecular liquids, or electrochemical interfaces.
• Research-level expertise in either MD or DFT, including sound choices of models and approximations, convergence or sampling checks, and interpretation of molecular mechanisms.
• Strong hands‑on ML and AI experience for scientific prediction, including model development, rigorous validation, uncertainty assessment, and recognition of data leakage and extrapolation limits.
• Strong Python and scientific software skills, experience with relevant simulation and ML packages, and the ability to build reproducible workflows on high‑performance computing systems.
• Evidence of exceptional scientific contributions through impactful publications, patents, research software, or industrial advances. Ability to initiate projects, collaborate with experimentalists, and explain how results change a development decision.
• Define and lead a computational electrolyte research agenda. Identify high‑value scientific questions, propose testable hypotheses, and recommend the formulations and experiments that should be pursued next.
• Use MD or DFT to understand solvent, salt, and additive interactions, including ion solvation and association, transport, reaction pathways, and electrode interfaces. Select methods appropriate to each question.
• Develop ML and AI models that combine simulation and experimental data to predict electrolyte properties and explore new composition spaces. Use active learning or Bayesian optimization where they improve candidate selection.
• Investigate chemical and electrochemical stability, interphase formation, and thermal decomposition. Work with diagnostics and cell‑safety colleagues to connect molecular mechanisms to experimentally validated degradation and thermal‑risk indicators.
• Turn results into predictive design rules and ranked candidates that balance transport, stability, interfacial compatibility, temperature range, cost, and formulation practicality. Test predictions on compositions beyond the training dataset.
• Partner with experimental electrolyte scientists to design discriminating experiments, interpret conflicting results, and update models. Define validation criteria and communicate uncertainty and limits clearly.
• Build reproducible computational workflows with documented data, version‑controlled code, and scalable execution. Contribute intellectual property, mentor colleagues, and communicate recommendations that guide development decisions.

Preferred Qualifications

• Experience with sodium‑ion or lithium‑ion electrolytes, concentrated or mixed‑salt systems, and solid‑electrolyte interphases.
• Expertise spanning MD and DFT, or experience with enhanced sampling, reaction kinetics, or machine‑learned interatomic potentials.
• Experience with molecular representations, graph neural networks, active learning, or Bayesian optimization applied to chemical discovery.
• Experience connecting simulations to spectroscopy, transport measurements, electrochemical data, DSC, ARC, or other thermal characterization.

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.