Chemicals Applications Lead

PsiQuantum•Palo Alto, CA

About The Position

The Chemicals Applications Lead will work on PsiQuantum’s Industry Applications team, leading the company’s work across chemicals, agrochemicals, and catalysis. The role partners with Business Development, Algorithms, Computational Methodology, Product, and Public Sector teams to identify where fault-tolerant quantum computing could improve chemicals research and development, then turn the strongest opportunities into customer programs, product requirements, and application roadmaps. The ideal candidate combines deep computational catalysis expertise with commercial judgment. They can 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 an appropriate tool for specific use cases. The position leads customer discovery and technical programs, develops business cases connecting potential accuracy improvements to R&D outcomes, and creates customer-facing technical materials. The role also informs PsiQuantum’s strategy and go-to-market plans based on developments in machine-learning-based simulation, candidate generation, and synthesis techniques.

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.
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-metal, open-shell, or multireference systems involving bond breaking or charge transfer.
Experience with molecular dynamics; experience with machine-learning interatomic potentials is desirable.
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.

Nice To Haves

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, 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 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.
Track developments in machine-learning-based simulation, candidate generation, and catalysis synthesis techniques to inform PsiQuantum’s strategy and go-to-market plans, including self-driving laboratories.
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 connecting fault-tolerant quantum-computing-derived accuracy improvements to R&D outcomes, such as reduced experimental iterations and 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.