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Theoretical Computational Chemistry Jobs (NOW HIRING)

Own computational chemistry programs across therapeutic modalities, disease targets, and ... Manage day-to-day operations of the Computational Theoretical Chemistry Team, mentor junior staff ...

Own computational chemistry programs across therapeutic modalities, disease targets, and ... Manage day-to-day operations of the Computational Theoretical Chemistry Team, mentor junior staff ...

Own computational chemistry programs across therapeutic modalities, disease targets, and ... Manage day-to-day operations of the Computational Theoretical Chemistry Team, mentor junior staff ...

Own computational chemistry programs across therapeutic modalities, disease targets, and ... theory (DFT) approaches, molecular dynamics (MD) simulations, including both standard MD and ...

Own computational theoretical chemistry programs across therapeutic modalities, disease targets, and indications * Ensure effective collaboration with the Biology, and Medicinal Chemistry teams by ...

Own computational theoretical chemistry programs across therapeutic modalities, disease targets, and indications * Ensure effective collaboration with the Biology, and Medicinal Chemistry teams by ...

Own computational theoretical chemistry programs across therapeutic modalities, disease targets, and indications * Ensure effective collaboration with the Biology, and Medicinal Chemistry teams by ...

Own computational chemistry programs across therapeutic modalities, disease targets, and ... theory (DFT) approaches, molecular dynamics (MD) simulations, including both standard MD and ...

$63 - $71/hr

Strong fundamental background in theoretical chemistry or physics. * Experience with computational chemistry methods and/or quantum mechanics calculations. * Experience with programming languages ...

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Theoretical Computational Chemistry information

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How much do theoretical computational chemistry jobs pay per year?

As of Sep 6, 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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What cities are hiring for Theoretical Computational Chemistry jobs?

Cities with the most Theoretical Computational Chemistry job openings:

What are the most commonly searched types of Theoretical Computational Chemistry jobs?

The most popular types of Theoretical Computational Chemistry jobs are:

What states have the most Theoretical Computational Chemistry jobs?

States with the most job openings for Theoretical Computational Chemistry jobs include:

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, 25% Part Time, 1% Temporary, and 2% Contract. Highlights an 87% Physical, 1% Hybrid, and 12% Remote job distribution, with an average salary of $129,414 per year, or $62.2 per hour.

Assistant Professor, Theoretical/computational chemistry and/or biochemistry, NMSU

CHARMM-GUI

Las Cruces, NM • On-site

$60 - $80/hr

Other

Posted 5 days ago


Job description

CHARMM is a versatile program for atomic-level simulation of many-particle systems, particularly macromolecules of biological interest. - M. Karplus

Assistant Professor, Theoretical/computational chemistry and/or biochemistry, NMSU

Date

2024-11-22

Location

Las Cruces, New Mexico

Description

The Department of Chemistry and Biochemistry of New Mexico State University (main campus) invites applications for a tenure-track faculty position at the Assistant Professor (Position 199290) level beginning August 2025. Applicants with teaching interests and research expertise in all areas of theoretical, computational, or data-driven chemistry and biochemistry, including related fields such as applied bioinformatics, are encouraged to apply.

A detailed job description is available on the university's website, https://careers.nmsu.edu/jobs/assistant-professor-las-cruces-new-mexico-united-states-05ad6eb4-7c0d-4feb-bcf6-3c6fbe3be2f6

How to Apply

Use the university's web site: https://careers.nmsu.edu/jobs/assistant-professor-las-cruces-new-mexico-united-states-05ad6eb4-7c0d-4feb-bcf6-3c6fbe3be2f6

Applicants should submit a curriculum vitae, a description of proposed research (limited to 3 pages), a statement of teaching interests and philosophy (1 page), a diversity and inclusion statement (1 page), and a statement that details your most significant contributions to science (1 page). Applicants must also include copies of undergraduate and graduate course transcripts. Applications lacking required components may not be reviewed. Please note that references may later be contacted for a letter of reference.

Application deadline: Nov 22 2024 at 23:50 MST

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