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Computational Chemistry Phd Jobs (NOW HIRING)

Mercor

Chemistry PhD - Safety Specialist

New York, NY · On-site +1

$65 - $70/hr

Chemistry Expert (PhD) -- AI Safety Type: Contract Compensation: $65-$70/hour Location: Remote ... Deep familiarity with modern laboratory and computational techniques in your subfield. * Strong ...

Iambic Therapeutics, Inc

$124K - $172K/yr

PhD or equivalent degree in computational chemistry (or related field) with 2+ years of relevant experience in drug discovery * Experience supporting active small molecule drug discovery programs

Synthires

Chemistry Research Scientist

San Francisco, CA · On-site

$65 - $70/hr

About the Job Chemistry Expert (PhD) - AI Safety Location: Remote (United States) Engagement Type ... and computational techniques within your specialization. • Excellent scientific reasoning ...

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How much do computational chemistry phd jobs pay per year?

As of Aug 23, 2026, the average yearly pay for computational chemistry phd in the United States is $48,298.00, according to ZipRecruiter salary data. Most workers in this role earn between $38,000.00 and $55,500.00 per year, depending on experience, location, and employer.

What is a computational chemistry PhD?

A Computational Chemistry PhD job involves using computer simulations, mathematical models, and theoretical methods to study chemical systems. Scientists in this role apply quantum mechanics, molecular dynamics, and machine learning to solve problems in drug discovery, materials science, and environmental chemistry. They work in academia, pharmaceutical companies, and technology firms to design molecules, predict properties, and optimize chemical processes.

What are the key skills and qualifications needed to thrive in the computational chemistry PhD position, and why are they important?

To thrive as a Computational Chemistry PhD, you need a deep understanding of quantum chemistry, molecular modeling, and statistical thermodynamics, typically supported by a doctoral degree in chemistry or related fields. Proficiency in computational tools and programming languages such as Gaussian, VASP, Python, and Linux environments is highly valued, along with experience using high-performance computing systems. Strong problem-solving skills, teamwork, and effective scientific communication help you excel in multidisciplinary environments. These skills enable you to design innovative research, interpret complex simulations, and effectively share findings with both technical and non-technical audiences.

What are the typical daily responsibilities of someone in a computational chemistry PhD role?

A typical day in a Computational Chemistry PhD role includes designing and running computational experiments, analyzing large datasets from simulations, and developing new computational methods or models. You may collaborate closely with experimental chemists, data scientists, and other researchers to interpret findings and shape research directions. Regular activities also include preparing scientific reports, contributing to publications, and participating in group meetings to discuss progress. This mix of independent analysis and teamwork ensures dynamic work and ongoing professional development.

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Computational Chemistry Phd jobs near you
Infographic showing various Computational Chemistry Phd 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 $48,298 per year, or $23.2 per hour.

26.07.09 PhD positions in computational materials science at the University of Nebraska-Lincoln

The Computational Chemistry List

Lincoln, NE • On-site

Other

This job post has expired 1 day ago. Applications are no longer accepted.

Job description

https://ccl.net/cca/jobs/joblist/mess0069534.shtml

CCL 26.07.09 PhD positions in computational materials science at the University of Nebraska‑Lincoln

The research group led by Prof. Dr. Vitaly Alexandrov at the University of Nebraska‑Lincoln (UNL), USA, invites applications for multiple fully funded PhD student positions. Our group focuses on interdisciplinary and highly collaborative research projects aimed at accelerating the discovery and understanding of materials for energy storage and conversion. Selected candidates will leverage advanced computational methods to investigate the atomistic and electronic origins of material behavior.

Potential research directions:
  • Electrocatalysis: Evaluating the activity, selectivity, and structural stability of novel electrocatalysts.
  • Photoelectrocatalysis: Unraveling the complex interfacial chemistry, charge‑transfer dynamics, and reactivity of semiconductor–liquid interfaces.
  • Complex Interfaces: Probing the fundamental structural and surface properties of complex‑oxide/liquid interfaces.
  • Low‑Dimensional Phenomena: Exploring the optoelectronic and magnetic properties of 2D materials and heterostructures.
Required Qualifications:
  • A Bachelor’s or Master’s degree in Chemistry, Physics, Materials Science, Chemical Engineering, or a closely related discipline.
  • A strong foundation in electronic structure theory, solid‑state physics, or theoretical/quantum chemistry.
  • Practical programming experience (preferably in Python) and familiarity with Linux environments and high‑performance computing (HPC) clusters.
  • Excellent problem‑solving abilities, strong communication skills, and the capacity to work both independently and collaboratively within a diverse, multidisciplinary team.
Preferred Qualifications:
  • Prior experience with density functional theory (DFT), ab initio molecular dynamics (AIMD), or machine learning interatomic potentials (MLIPs).
  • A solid conceptual background in electrochemistry.

Our graduate students are highly successful in their further careers, continuing their research as postdoctoral researchers at leading US universities and national laboratories, as well as securing faculty positions or industrial jobs.

Interested candidates should send an e‑mail with their résumé and representative publications to valexandrov2[]unl.edu. NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!! All @ signs were changed to [] to fight spam. Before you send e‑mail, you need to change [] to @. For example: change joe[]big123comp.com to joe@big123comp.com.

Please let your prospective employer know that you learned about the job from the Computational Chemistry List Job Listing at https://server.ccl.net/jobs. If you are not interested in this particular position yourself, pass it to someone who might be – some day they may return the favor.

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