Chemicals Applications Lead

PSI Quantum; Palo Alto (CA); On-site; USD 182,000 - 214,000; Full time

Benefits offered by this job

Competitive health coverage

401(k) with company match

Equity grants

Wellness benefits

Job summary

PsiQuantum is seeking a Chemicals Applications Lead to drive computational catalysis work across chemicals, agrochemicals, and catalysis sectors. You will work with Business Development, Algorithms, and Product teams to translate R&D questions into computational roadmaps and customer programs.

The ideal candidate combines deep catalysis expertise with strong commercial judgment and the ability to align technical work with industrial decisions and market needs.

Qualifications

• PhD in computational/theoretical chemistry or related field with 3+ years in catalysis RD.
• Deep expertise in homogeneous/heterogeneous catalysis and modeling workflows.
• Strong understanding of electronic-structure methods for transition metals.
• Ability to lead cross-functional technical programs and communicate with executives.
• Familiarity with quantum algorithms or hybrid workflows is a plus.

Responsibilities

• Lead PsiQuantum's computational catalysis work across chemicals and agrochemicals, identifying and prioritizing use cases based on industrial relevance, technical feasibility, potential quantum advantage, validation path, and customer value.
• Translate industrial R&D questions and customer needs into clear computational specifications, including target systems, observables, accuracy requirements, baselines, validation data, and resource needs, in partnership with electronic structure, quantum algorithms, ML, compilation, and product teams.
• Diagnose key sources of uncertainty in catalyst modeling, helping to design workflows spanning classical pre- and post-processing, quantum algorithms, and emerging ML techniques.
• Stay current on ML-based simulation, candidate generation, and synthesis techniques for catalysis to inform PsiQuantum strategy and GTM plans.
• Lead technical discovery and customer engagements with chemical and agrochemical companies, owning selected customer programs.
• Build business cases linking FTQC-derived accuracy improvements to R&D outcomes and revenue forecasts.
• Develop technical briefings, proposals, white papers, and other customer-facing materials; represent PsiQuantum with scientific and executive audiences.

Skills

Computational catalysis

Catalysis expertise

Leadership

Commercial judgment

Education

Ph.D. in computational chemistry or related field

Tools

Electronic-structure methods

MD simulations

ML potentials

Job description

PsiQuantum's mission is to build the first useful quantum computers: machines capable of delivering the breakthroughs the field has long promised. Since our founding in 2016, our singular focus has been to build and deploy million-qubit, fault-tolerant quantum systems.

Quantum computers harness the laws of quantum mechanics to solve problems that even the most advanced supercomputers or AI systems will never reach. Their impact will span energy, pharmaceuticals, finance, agriculture, transportation, materials, and other foundational industries.

Our architectureand approachisbased on silicon photonics. Byleveragingthe advanced semiconductor manufacturing industry, including partners like GlobalFoundries, we use the same high-volume processes that already produce billions of chips for telecom and consumer electronics. Photonics offers natural advantages for scale: photonsdon'tfeel heat, are immune to electromagnetic interference, and integrate with existing cryogenic cooling and standard fiber-optic infrastructure.

That approach has since been tested at the highest level of scrutiny the U.S. government applies to emerging technology, and it has held up. In 2025,PsiQuantumclosed a$1 billionfunding round that valued the company at$7 billion. In 2026, the U.S. Department of Commerce signed a $100 million Letter of Intent under the CHIPS and Science Act, followed by a $125 million agreement with DARPA under Stage C of its Quantum Benchmarking Initiative,PsiQuantum'smost valuable U.S. government agreement to date. This year, we also broke ground on our utility-scale quantum computer in Brisbane, Australia, and continued building out our Chicago site. Victor Peng, our CEO, and co-founder Jeremy O'Brien, now ExecutiveChairman, lead a team and board that reflects how seriously the world is taking this build, joined this year by Intel's Lip-Bu Tan and Atomico's NiklasZennstrom.

PsiQuantumalso develops the algorithms and software needed to make these systems commercially valuable. Our application, software, and industry teams work directly with leading Fortune 500 companies, includingAirbus,LockheedMartin, Mercedes-Benz, Boehringer Ingelheim, and Mitsubishi Chemical, to prepare quantum solutions for real-world impact.

Quantum computing is not an extension of classical computing. Itrepresentsa fundamental shift, and a path to mastering challenges that cannot besolvedany other way. The potential is enormous, and we now havethe funding,the governmentvalidation, andthe sitesunder construction to make it real.

Job Summary:

As the Chemicals Applications Lead, you will work on PsiQuantum's Industry Applications team to lead PsiQuantum's work across the chemicals, agrochemicals, and catalysis sectors. You will work closely with PsiQuantum's Business Development, Algorithms, Computational Methodology, Product and Public Sector teams to identify where fault-tolerant quantum computing could improve chemicals R&D. You will turn the strongest technical opportunities into customer programs, product requirements, and application roadmaps.

The ideal candidate combines deep computational catalysis expertise with strong commercial judgment. You should be able to work backward from an industrial decision (e.g., which catalyst to synthesize, what controls selectivity, or what limits stability) to the underlying computational problem, and determine whether quantum computing is the right tool to address specific use cases.

Responsibilities:

• Lead PsiQuantum's computational catalysis work across chemicals and agrochemicals, identifying and prioritizing use cases based on industrial relevance, technical feasibility, potential quantum advantage, validation path, and customer value.
• Translate industrial R&D questions and customer needs into clear computational specifications, including target systems, observables, accuracy requirements, baselines, validation data, and resource needs, in partnership with electronic structure, quantum algorithms, ML, compilation, and product teams.
• Diagnose key sources of uncertainty in catalyst modeling (not limited to electronic structure, sampling, solvation, thermodynamics, kinetics, and transport questions), helping to design workflows spanning classical pre- and post-processing, quantum algorithms, and emerging ML techniques.
• Stay current on emerging developments of ML-based simulation, candidate generation, and synthesis techniques for catalysis to inform PsiQuantum strategy and GTM plans (e.g., self-driving labs).
• Lead technical discovery and customer engagements with chemical and agrochemical companies, catalyst and materials producers, national laboratories, academic groups, and other technology partners; own selected customer programs from use-case definition through scope, milestones, validation, risks, and follow-on opportunities.
• Build business cases linking FTQC-derived accuracy improvements to R&D outcomes (e.g., reduced experimental iterations, business value); provide market perspectives, market sizing and revenue forecasts.
• Develop technical briefings, proposals, white papers, and other customer-facing materials, and represent PsiQuantum with scientific and executive audiences.

Experience/Qualifications:

• Ph.D. in computational/theoretical chemistry, chemical engineering, physical chemistry, physics, or a related field and 3+ years of relevant experience in computational catalysis or industrial catalysis R&D.
• Deep expertise in at least one of homogeneous, heterogeneous, electro-, or photocatalysis; broad familiarity across reaction mechanisms and catalyst modeling workflows; working knowledge of reaction pathways, transition states, free energies, solvation, finite-temperature effects, and experimental validation.
• Strong understanding of electronic-structure methods and their limitations in catalysis, particularly for transition metals, open-shell or multireference system (bond breaking, charge transfer); experience with MD and, ideally, MLIPs.
• Experience connecting computational results to real scientific or industrial decisions.
• Ability to lead ambiguous, cross-functional technical programs and communicate effectively with scientists, product teams, commercial stakeholders, and executives.
• Strong product and commercial judgment, including the ability to compare technical approaches and assess where quantum computing does or does not add value.
• (Preferred): Experience translating technical capabilities into customer programs, research partnerships, product roadmaps, or government-funded work.
• (Preferred) Familiarity with quantum algorithms or hybrid classical-quantum workflows is a plus

PsiQuantum provides equal employment opportunity for all applicants and employees. PsiQuantum does not unlawfully discriminate on the basis of race, color, religion, sex (including pregnancy, childbirth, or related medical conditions), gender identity, gender expression, national origin, ancestry, citizenship, age, physical or mental disability, military or veteran status, marital status, domestic partner status, sexual orientation, genetic information, or any other basis protected by applicable laws.

Note: PsiQuantum will only reach out to you using an official PsiQuantum email address and will never ask you for bank account information as part of the interview process. Please report any suspicious activity to [e-mail].

We are not accepting unsolicited resumes from employment agencies.

Base pay is one part of the total compensation package. Full-time roles are eligible for equity and benefits. Our compensation ranges reflect the cost of labor across multiple U.S. geographic markets, and we pay based on defined geographic zones. This position may be filled within one of the following U.S. geographic zones, each with its own salary range.

• Zone 1- Bay Area and NYC
• Zone 2-Examples include LosAngelesandWashington DC
• Zone 3-Examples include Austin, Chicago,and Sacramento
• Zone 4-Examples include Nashville and Phoenix/Tempe and manyremote locations

This position includes the following benefits: competitive health coverage for you and your dependents, 401(k) with company match, equity grants, access to financial wellness tools and planning resources, wellness benefits, family support programs, life and disability insurance, paid leave programs, company-designated paid holidays, discretionary time off (DTO), and an end-of-year company shutdown. Some of these benefits have eligibility requirements and may vary based on location, role, or employment status. Many of these benefits are subsidized or fully paid for by the company.

The estimated annual base salary range for this role is:

• Zone 1: $182,200 — $214,100 USD
• Zone 2: $164,000 — $192,700 USD
• Zone 3: $145,800 — $171,300 USD
• Zone 4: $127,600 — $149,900 USD