Remote Computational Chemistry Expert (Contract)

Crossing Hurdles; United States; On-site; USD 55,000 - 83,000; Part time

Job summary

Crossing Hurdles is seeking a Computational Chemistry Expert for a remote contract role. You will design and critique advanced computational workflows to support AI benchmarking, applying molecular simulations and cheminformatics pipelines.

The ideal candidate holds a PhD in chemistry or related field, has deep experience with Python and industry tools (Gaussian, ORCA, Psi4, GROMACS, RDKit), and can document methods clearly for knowledge transfer to teams and customers.

Qualifications

• PhD in chemistry, computational chemistry, or closely related field, or equivalent industry/research experience.
• Deep expertise with computational chemistry methods and simulation-heavy environments is desirable.
• Proficiency with industry-standard tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel would be ideal.
• Strong scientific programming and analytical workflow experience, especially using Python.
• Excellent quantitative, analytical, and scientific reasoning skills.
• Outstanding written and verbal communication abilities, with the ability to clearly document and explain technical concepts.
• Track record of rigorous scientific problem-solving in complex chemistry domains.

Responsibilities

• Design, evaluate, and critique advanced computational chemistry workflows to support AI benchmarking initiatives.
• Provide expert-level insights on molecular simulations, electronic structure methods, and cheminformatics pipelines.
• Assess and optimize simulation parameters and scientific software configurations for accuracy and reproducibility.
• Analyze data from molecular dynamics, quantum chemistry, and drug discovery projects, providing actionable recommendations.
• Leverage domain knowledge to guide the development and validation of chemistry-related AI models and tools.
• Communicate complex scientific concepts clearly, both in writing and verbally, to technical and non-technical collaborators.
• Document findings, methodologies, and best practices to ensure knowledge transfer across the customer s team.

Skills

Python

Analytical thinking

Scientific communication

Education

PhD in Chemistry

Tools

Gaussian

ORCA

Psi4

NWChem

GROMACS

LAMMPS

AMBER

RDKit

OpenBabel

Job description

Crossing Hurdles is seeking a Computational Chemistry Expert for a remote contract role. You will design and critique advanced computational workflows to support AI benchmarking, applying molecular simulations and cheminformatics pipelines.

The ideal candidate holds a PhD in chemistry or related field, has deep experience with Python and industry tools (Gaussian, ORCA, Psi4, GROMACS, RDKit), and can document methods clearly for knowledge transfer to teams and customers.