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Theoretical Computational Chemistry Jobs (NOW HIRING)

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Physical Chemistry Tutor

Starkville, MS · Remote

$18 - $40/hr

Ability to explain partition functions, Schrodinger equation solutions, molecular orbital theory ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

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Physical Chemistry Tutor

Johns Creek, GA · Remote

$18 - $40/hr

Ability to explain partition functions, Schrodinger equation solutions, molecular orbital theory ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

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Physical Chemistry Tutor

NV · Remote

$18 - $40/hr

Ability to explain partition functions, Schrodinger equation solutions, molecular orbital theory ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

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Physical Chemistry Tutor

Charleston, SC · Remote

$18 - $40/hr

Ability to explain partition functions, Schrodinger equation solutions, molecular orbital theory ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

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Physical Chemistry Tutor

Paramus, NJ · Remote

$18 - $40/hr

Ability to explain partition functions, Schrodinger equation solutions, molecular orbital theory ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

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Physical Chemistry Tutor

Norwalk, CT · Remote

$18 - $40/hr

Ability to explain partition functions, Schrodinger equation solutions, molecular orbital theory ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

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Physical Chemistry Tutor

Missouri City, TX · Remote

$18 - $40/hr

Ability to explain partition functions, Schrodinger equation solutions, molecular orbital theory ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

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Physical Chemistry Tutor

Des Plaines, IL · Remote

$18 - $40/hr

Ability to explain partition functions, Schrodinger equation solutions, molecular orbital theory ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

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How much do theoretical computational chemistry jobs pay per year?

As of Aug 21, 2026, the average yearly pay for theoretical computational chemistry in the United States is $129,414.00, according to ZipRecruiter salary data. Most workers in this role earn between $74,500.00 and $182,000.00 per year, depending on experience, location, and employer.

What is theoretical computational chemistry?

A Theoretical Computational Chemistry job involves using mathematical models and computer simulations to study chemical systems at a fundamental level. Scientists in this field develop and apply computational methods to predict molecular properties, reaction mechanisms, and material behaviors. They work on problems ranging from drug design to catalysis, often collaborating with experimental chemists to interpret and guide experiments. These roles typically require expertise in quantum mechanics, statistical mechanics, and programming.

What are typical projects or responsibilities in theoretical computational chemistry?

Professionals in theoretical computational chemistry often engage in projects such as modeling molecular structures, simulating chemical reactions, and predicting the properties of novel materials using advanced computational techniques. Daily tasks may include developing or optimizing algorithms, running large-scale simulations, analyzing results, and preparing reports or publications to share findings. Collaboration is common, both with experimental chemists and researchers from related disciplines, to validate models or advance interdisciplinary studies. This role typically involves a combination of independent work and teamwork within academic, governmental, or industrial research environments.

What are the key skills and qualifications needed for theoretical computational chemistry?

To excel in Theoretical Computational Chemistry, a strong background in physical chemistry, quantum mechanics, mathematics, and programming—often validated by an advanced degree (PhD or MS)—is essential. Familiarity with computational chemistry software packages (such as Gaussian, VASP, or GAMESS), experience in high-performance computing environments, and knowledge of scripting languages like Python or Fortran are highly valued. Exceptional problem-solving abilities, effective communication, and teamwork skills distinguish top candidates. These competencies are vital for designing, executing, and interpreting complex simulations, as well as for collaborating on interdisciplinary research projects.

Is theoretical computational chemistry a good career?

Theoretical computational chemistry is a specialized field that involves using computer simulations and quantum mechanics to study chemical systems. It offers opportunities in academia, industry, and research institutions, often requiring strong skills in programming, mathematics, and chemistry. Career prospects depend on advanced education, research experience, and proficiency with computational tools like molecular modeling software.

What can you do with a theoretical computational chemistry degree?

A theoretical computational chemistry degree prepares individuals for roles such as research scientist, computational chemist, or drug discovery analyst, often involving modeling, simulations, and data analysis using tools like quantum chemistry software. Graduates can work in academia, pharmaceuticals, or materials science industries, applying their skills to solve complex chemical problems. Strong programming, mathematical, and analytical skills are essential for success in these positions.
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theoretical computational chemistry jobs near you
Infographic showing various Theoretical Computational Chemistry job openings in the United States as of August 2026, with employment types broken down into 1% As Needed, 71% Full Time, 26% Part Time, and 2% Contract. Highlights an 82% Physical, 1% Hybrid, and 17% Remote job distribution, with an average salary of $129,414 per year, or $62.2 per hour.

Computational Chemistry / Theory Consultant

Astera Institute

Emeryville, CA • On-site

$82.66 - $165.31/hr

Other

Posted 28 days ago

Job description

About Astera

Astera is a private foundation on a mission to steer science and technology toward an abundant future. We believe the coming years will bring an era of unprecedented scientific and technological advancement as exponential progress in AI converges with central advances in other fields to dramatically accelerate innovation. This inflection point provides an unparalleled opportunity to fundamentally rethink the institutions, systems, and tools that drive scientific progress.

Unlike traditional non-profit research organizations, projects supported by Astera operate like high-velocity startups, allowing us to focus on ambitious goals, match structure to problem, and attract strong technical talent and leadership. You can read more about our mission, vision, and programming here.

Position Summary

The Astera Institute is seeking a Computational Chemistry / Theory Consultant to provide the specialist molecular-simulation and theory for a nanoscale electrostatic actuator — the electrostatics that drive it and the mechanics of its moving parts (charged plate, force transmitter, and amplifying linkage) — and predict the experimental quantities the team measures on the bench. This position reports to Dr. Jeremy Barton (Astera Institute Resident, Project Lead). This is a contract position.

Responsibilities

  • Model electrostatic actuation — how an applied field drives the charged DNA-origami plate through an ionic solution and into a polymer cushion — using appropriate methods (e.g., Poisson–Boltzmann, explicit-ion molecular dynamics, or continuum modeling) to predict the device's voltage–displacement and force behavior.

  • Model the actuator's nanomechanics: the stiffness and mechanical modes of the plate, force transmitter, and amplifying linkage, and the coupled electro-mechanical response.

  • Predict single-molecule fluorescence (FRET) distances, expected structural geometry (for cryo-EM comparison), operational force-distance-voltage surfaces, and surface-attachment energetics, giving the experimental team a quantitative theoretical baseline.

  • Deliver prediction-versus-measurement comparison reports that flag where the device diverges from theory and guide the next design iteration.

Qualifications and Experience

  • PhD-level expertise in molecular simulation and interfacial electrostatics (e.g., Poisson–Boltzmann, explicit-ion molecular dynamics, or continuum methods) and in nanomechanics, ideally at bio–inorganic interfaces.

  • Judgment about which method fits which question — in particular, when coarse-grained structural models are and are not adequate for electrostatics.

  • Demonstrated experience predicting experimental observables (fluorescence, force spectroscopy, electrostatics) and validating them against measurement.

  • Availability for a project-based contract engagement from the program's start, working closely with the design and device-physics leads.

Location

This position is hybrid at our office in Emeryville, CA. Some travel may be required from time-to-time for in-person collaboration and work.

Compensation

This is a contract engagement. Compensation is a competitive contract rate, commensurate with experience and the agreed scope and duration of work.

Cultural Alignment

  • Surprising problem-solver – you love finding unexpected solutions to problems we don't even know we have, and see options where others only see constraints.

  • Bias to action – you launch and iterate on thoughtful experiments rather than waiting for perfect plans, and you're energized by novel problems.

  • High standards, internally driven – you hold yourself to the bar of building world-class public goods without benchmarking against others.

  • Operate with the highest levels of integrity, judgment, and stewardship – you treat residents, peers, and vendors with genuine respect for their time and contributions.

  • Embrace the tools that define great work today – Astera is building for an AI-driven future and equips the team accordingly; we see these as genuine force multipliers, not optional extras.

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