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Freelance Density Functional Theory Jobs (NOW HIRING)

1910

Computational Theoretical Chemist I

Boston, MA

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist II

Boston, MA

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist I

Boston, MA

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

SES

Computational Materials Scientist

Woburn, MA · On-site +1

$180K - $200K/yr

Conduct and oversee DFT (Density Functional Theory), MD (Molecular Dynamics), and QM (Quantum Mechanics) simulations of battery components, including electrolytes, coatings, and electrodes. * Develop ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist II

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

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Freelance Density Functional Theory information

What are the key skills and qualifications needed to thrive as a Freelance Density Functional Theory (DFT) Specialist, and why are they important?

To thrive as a Freelance Density Functional Theory (DFT) Specialist, you need a deep understanding of quantum chemistry, solid-state physics, and computational modeling, usually supported by an advanced degree in chemistry, physics, or materials science. Proficiency with DFT simulation software such as VASP, Quantum ESPRESSO, or Gaussian, as well as experience with coding languages like Python or Fortran, is essential. Strong analytical thinking, problem-solving ability, and effective communication skills help you interpret complex data and collaborate with clients or research teams. These competencies are crucial to deliver accurate computational results, meet project goals, and build a reputation for expertise in a competitive freelance environment.

What are some common challenges freelance Density Functional Theory (DFT) specialists face when working with clients, and how can they be addressed?

Freelance DFT specialists often encounter challenges such as clarifying project scopes, managing client expectations regarding computational limitations, and ensuring secure data exchange. Communication is key—setting clear milestones, deliverables, and turnaround times helps manage expectations. Additionally, freelancers may need to guide clients who are less familiar with DFT methods about the feasibility and interpretation of results. Building trust through transparency and regular progress updates can lead to successful collaborations.

What is a Freelance Density Functional Theory (DFT) specialist?

A Freelance Density Functional Theory (DFT) specialist is a professional who works independently to perform computational simulations and analyses using DFT methods. DFT is a quantum mechanical modeling technique widely used in chemistry, physics, and materials science to study the electronic structure of atoms, molecules, and solids. Freelance DFT specialists often collaborate with research institutions, universities, or companies on a project basis, providing expertise in computational modeling, data interpretation, and scientific reporting. They may use software such as VASP, Quantum ESPRESSO, or Gaussian to conduct simulations and help clients understand material properties or chemical reactions at the atomic level.

What is the difference between Freelance Density Functional Theory vs Freelance Quantum Chemistry Specialist?

AspectFreelance Density Functional TheoryFreelance Quantum Chemistry Specialist
CredentialsAdvanced degrees in chemistry or physics, specialized training in DFTSimilar credentials, often with broader chemistry or physics background
Work EnvironmentResearch labs, academic projects, industry consultingResearch institutions, industry, consulting projects
Industry UsageMaterial science, nanotechnology, computational chemistryPharmaceuticals, materials, chemical industry

Freelance Density Functional Theory specialists focus on computational modeling of electronic structures using DFT methods, often in material science and nanotech. Freelance Quantum Chemistry Specialists have a broader scope, applying quantum chemistry techniques across various industries. Both roles require similar credentials but differ in specific application areas and project focus.

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Freelance Density Functional Theory jobs near you
Infographic showing various Freelance Density Functional Theory job openings in the United States as of July 2026, with employment types broken down into 1% As Needed, 85% Full Time, 12% Part Time, and 2% Contract. Highlights an 92% Physical, 3% Hybrid, and 5% Remote job distribution.

Postdoctoral Research Associate in Computational Materials Science - Department of Chemical Engineer

Hampton University Faculty

Hampton, VA • On-site

$64K/yr

Full-time

Posted 8 days ago

Job description

Required Qualifications
  • Ph.D. in Chemical Engineering, Materials Science and Engineering, Physics, Chemistry, Computational Materials Science, or a closely related discipline.
  • Demonstrated expertise in molecular dynamics simulations using LAMMPS.
  • Experience performing density functional theory calculations using VASP.
  • Strong background in atomistic modeling of crystalline materials, minerals, ceramics, metals, or solid-state materials.
  • Experience working in Linux/Unix computing environments and high-performance computing (HPC) clusters.
  • Knowledge of artificial intelligence (AI), machine learning (ML), or data-driven materials science. Experience applying AI/ML methods to computational chemistry, molecular simulations, or materials informatics is highly desirable.
  • Programming experience in Python, Bash, or similar scripting languages.
  • Excellent written and oral communication skills, with a strong publication record.
Position Details
The appointment is for one year and is renewable based on satisfactory performance and the availability of external research funding. Competitive salary and benefits are available in accordance with university policies.
Salary based on qualifications $64,000
Application Materials
Applicants should submit a single pdf to Dr. Zhang at liqun.zhang@hamptonu.edu. The PDF file should include:
  1. A cover letter describing research interests and relevant experience.
  2. A current curriculum vitae, including a list of publications.
  3. Contact information for three professional references.
  4. Up to three representative publications.

Review of applications will begin immediately and continue until the position is filled.

Apply