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Freelance Density Functional Theory Jobs (NOW HIRING)

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 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 · 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 ...

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 ...

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 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 ...

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Freelance Density Functional Theory information

What is a freelance density functional theory 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 are the key skills and qualifications needed to thrive as a freelance density functional theory specialist?

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 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 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 August 2026, with employment types broken down into 1% As Needed, 89% Full Time, 6% Part Time, and 4% Contract. Highlights an 86% Physical, 4% Hybrid, and 10% Remote job distribution.

Computational Theoretical Chemist III

1910

Boston, MA • On-site

Full-time

PTO

Re-posted 11 days ago

Job description

Company Overview
We are the only AI-native biotech, pioneering small and large molecule therapeutics discovery by integrating massive multimodal data, frontier AI models, and high-throughput lab automation into an infrastructure for AI-enabled drug discovery.
We hire top 1% talent to join our interdisciplinary team of scientists, engineers, researchers, operators, innovators, drug developers, business professionals, and technologists.
Join us to build the world's first AI infrastructure for tech-enabled drug discovery and to deliver a pipeline of diverse drug modalities for all major disease areas.
Computation is revolutionizing drug discovery. Advances in big chemical data, massive computing power, artificial intelligence, and molecular dynamics simulation are changing the way we develop new drugs. At 1910 , we put computation at the heart of drug discovery, blending expertise in computational chemistry, structural biology, pharmacology, data science, and software engineering to develop drugs for previously undruggable targets.
Role description
  • Own computational chemistry programs across therapeutic modalities, disease targets, and indications
  • Ensure effective collaboration with the Biology and Medicinal Chemistry teams by providing key computational chemistry insights to aid in the Hit-to-Lead and Lead Optimization phases of drug discovery operations
  • Ensure effective collaboration with the ML Engineering and AI Research team by providing key computational chemistry insights to aid in the development of AI/ML models for drug discovery as well as the incorporation of those models into drug discovery operations
  • Teach key computational chemistry principles to your cross-disciplinary colleagues from Medicinal Chemistry, AI Research, Machine Learning Engineering, Cell Biology, and Pharmacology
  • Manage day-to-day operations of the Computational Theoretical Chemistry Team, mentor junior staff, and represent the team in senior leadership meetings
  • Partner to improve 1910's existing process for progressing from computational hit to experimental hit to lead to drug candidate
  • Co-author provisional patents and peer-reviewed research papers
  • Progress a virtual hit to a biochemical/cellular hit
  • Validate a cellular hit in a clinically relevant animal model of disease
  • Update provisional patents with the animal model data
  • Nominate a lead candidate for progression into IND-enabling studies
  • Attend and present research at conferences and events related to computational modeling in drug discovery

Qualifications
  • Ph.D. in computational chemistry or related discipline
  • 3+ years of relevant industry experience within drug discovery or biotechnology
  • Played a key role in advancing a drug discovery program from early research phases to clinical development.
  • 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 both standard MD and enhanced sampling techniques such as metadynamics, umbrella sampling, and replica exchange MD, free energy simulations such as FEP and TI, and QM/MM methodologies for small and large molecular systems
  • Strong understanding of key concepts, including potential energy surfaces (PES), intermolecular and intramolecular forces/interactions, force fields, molecular properties, thermodynamic properties, solvation models (implicit/explicit), and conformational sampling
  • Proficiency in analyzing molecular properties such as solvation free energy, dipole moments, vibrational frequencies, electrostatic potential, charge distribution, and more.
  • Deep knowledge of implicit and explicit solvent models, with extensive experience modeling solvent effects on molecular systems and chemical reactions in various environments
  • Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e.g., EG, Schrodinger, MOE, CRESSET)
  • Experience working with HPC Clusters and cloud-based services like (e.g., Microsoft AZURE, AWS)
  • Ability to optimize computational simulation protocols for efficient resource usage
  • Proven experience working with small organic molecules and large biomolecular systems (e.g., peptides, proteins, etc.) for property prediction, conformational analysis, and structure-activity relationships (SAR)
  • Hands-on experience with Python and Bash scripting for automating workflows and data analysis
  • Familiarity with cheminformatics toolkits such as RDKit for molecular property prediction and data management
  • Basic knowledge of machine learning (ML) techniques applied to molecular property prediction, virtual screening, and related tasks
  • Strong desire to collaborate with AI scientists, data scientists, medicinal chemists, and biologists to interpret computational results and guide experimental design
  • Clear and effective communication of complex scientific ideas through reports, presentations, and publications

Nice to Haves
  • Publications in computational chemistry related to drug discovery

#LI-Onsite
Diversity and Inclusion (1910's Promise)
At 1910, we believe that a diverse, equitable, and inclusive workplace furthers relevance, resilience, and longevity. We encourage people from all backgrounds, ages, abilities, and experiences to apply. 1910 is proud to be an equal-opportunity workplace and is an affirmative action employer. We are committed to equal employment opportunity regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity, or Veteran status. If, due to a disability, you need an accommodation during any part of the interview process, please let your recruiter know. While 1910 supports visa sponsorship, sponsorship opportunities may be limited to certain roles and skills.
Benefits and Perks
  • Competitive compensation package
  • Above market benefits
  • Generous vacation and parental leave
  • Super cool team building activities
  • Great colleagues

Apply