Chemicals Applications Lead

PsiQuantum•Palo Alto, CA

3d•$127,600 - $214,100

About The Position

As the Chemicals Applications Lead on PsiQuantum’s Industry Applications team, you will lead the company’s work across the chemicals, agrochemicals, and catalysis sectors. You will collaborate with Business Development, Algorithms, Computational Methodology, Product, and Public Sector teams to identify where fault-tolerant quantum computing could improve chemicals research and development, and turn promising technical opportunities into customer programs, product requirements, and application roadmaps. The role calls for deep computational catalysis expertise and strong commercial judgment. You will work backward from industrial decisions—such as which catalyst to synthesize, what controls selectivity, or what limits stability—to the underlying computational problem, and assess whether quantum computing is appropriate for particular use cases. The role also involves customer discovery and program leadership, technical and market analysis, and communicating with scientific and executive audiences. PsiQuantum offers full-time roles equity and benefits. The position may be filled within one of four U.S. geographic zones, including many remote locations in Zone 4; the posting does not specify a particular workplace arrangement.

Requirements

Ph.D. in computational or theoretical chemistry, chemical engineering, physical chemistry, physics, or a related field.
At least 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 with reaction mechanisms and catalyst modeling workflows, including 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 and open-shell or multireference systems involving bond breaking or charge transfer.
Experience with molecular dynamics; ability to connect 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.

Nice To Haves

Experience with machine-learning interatomic potentials (MLIPs).
Experience translating technical capabilities into customer programs, research partnerships, product roadmaps, or government-funded work.
Familiarity with quantum algorithms or hybrid classical-quantum workflows.

Responsibilities

Lead computational catalysis work across chemicals and agrochemicals, prioritizing use cases by industrial relevance, technical feasibility, potential quantum advantage, validation path, and customer value.
Translate industrial R&D questions and customer needs into computational specifications, including target systems, observables, accuracy requirements, baselines, validation data, and resource needs, in partnership with electronic structure, quantum algorithms, machine learning, compilation, and product teams.
Diagnose sources of uncertainty in catalyst modeling, including electronic structure, sampling, solvation, thermodynamics, kinetics, and transport, and help design workflows spanning classical pre- and post-processing, quantum algorithms, and emerging machine-learning techniques.
Monitor developments in machine-learning-based simulation, candidate generation, and synthesis techniques for catalysis to inform PsiQuantum’s strategy and go-to-market plans, including self-driving labs.
Lead technical discovery and customer engagements with chemical and agrochemical companies, catalyst and materials producers, national laboratories, academic groups, and technology partners.
Own selected customer programs from use-case definition through scope, milestones, validation, risks, and follow-on opportunities.
Build business cases connecting fault-tolerant quantum computing accuracy improvements to R&D outcomes, such as reduced experimental iterations and business value; provide market perspectives, sizing, and revenue forecasts.
Develop technical briefings, proposals, white papers, and other customer-facing materials, and represent PsiQuantum with scientific and executive audiences.