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Density Functional Theory Jobs (NOW HIRING)

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 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 ...

Ucf

Post Doctoral Scholar

Orlando, FL

$57K/yr

Demonstrated expertise in density functional theory calculations and hold (or expect to obtain soon) a PhD in computational materials physics or a related field; Excellent oral and written ...

Uasys

Associate Professor of Physics

Fayetteville, NC · On-site

Specifically, we seek a candidate who will combine density functional theory and other computational approaches to the theory of ferroelectric materials while also pursuing an experimental research ...

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How much do density functional theory jobs pay per hour?

As of Jun 8, 2026, the average hourly pay for density functional theory in the United States is $28.85, according to ZipRecruiter salary data. Most workers in this role earn between $20.67 and $28.85 per hour, depending on experience, location, and employer.

What are the typical daily responsibilities of someone working with Density Functional Theory in a research or industry setting?

Professionals specializing in Density Functional Theory commonly spend their days conducting quantum mechanical simulations, running and optimizing DFT calculations, and analyzing large datasets to understand material properties or chemical processes. They often develop or refine computational models, write and debug code, and document their findings in detailed reports or scientific publications. Collaboration is key—you'll frequently interact with experimental scientists, other theorists, and sometimes industry stakeholders to interpret results and guide research directions. This role is intellectually stimulating and highly iterative, with ample opportunities to contribute to cutting-edge discoveries in materials science, chemistry, and nanotechnology.

What are the key skills and qualifications needed to thrive in the Density Functional Theory position, and why are they important?

To thrive in a Density Functional Theory (DFT) research or specialist role, a strong background in physics, chemistry, materials science, or a related field—often supported by a master's or PhD—is essential. Experience with quantum chemistry software (like VASP, Gaussian, or Quantum ESPRESSO), programming languages (such as Python or Fortran), and familiarity with high-performance computing environments are typically required. Strong analytical skills, meticulous attention to detail, and effective communication abilities set top candidates apart. These competencies are vital for accurately modeling complex systems, interpreting computational results, and collaborating on interdisciplinary scientific projects.

What is a Density Functional Theory job?

A Density Functional Theory (DFT) job typically involves using quantum mechanical modeling to study the electronic structure of materials, molecules, or surfaces. Scientists and researchers working in DFT apply computational techniques to predict material properties, chemical reactions, and electronic behaviors. These jobs are common in academia, national labs, and industries such as semiconductors, pharmaceuticals, and energy. Roles often require expertise in physics, chemistry, or materials science, along with proficiency in computational tools like VASP, Quantum ESPRESSO, or Gaussian.

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Density Functional Theory jobs near you

Computational Theoretical Chemist II

1910

Boston, MA

Full-time

PTO

Posted 13 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
  • 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
  • 2 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