Remote Ab Initio Developer Jobs in Rahway, NJ (NOW HIRING)

Specialised Part-Time Consulting Opportunity for Computational Materials ScientistsWe are sharing a specialised part-time consulting opportunity for experienced computational materials scientists with deep expertise in atomistic modelling, surface and interface science, first-principles simulation, and computational catalysis.

This long-term role supports an advanced AI research initiative focused on materials science and the physical sciences. Selected professionals will apply expert-level knowledge of atomistic simulation, electronic structure, surfaces, adsorption, and reaction energetics to develop scientific training data, evaluate AI-generated reasoning, and create technically rigorous problems and reference solutions.

Key ResponsibilitiesAtomistic & Materials ModellingApply first-principles and molecular simulation methods to complex materials-science problemsWork with approaches including DFT, ab initio molecular dynamics, classical molecular dynamics, and Monte Carlo methodsDevelop technically accurate simulation setups and reference analysesEvaluate assumptions, boundary conditions, convergence choices, and modelling methodologyApply professional scientific judgment to realistic computational materials scenariosSurface, Interface & Reaction ModellingDevelop and evaluate models involving surfaces, interfaces, adsorption, and reaction phenomenaWork with slab models, surface reconstructions, and adsorption configurationsAnalyse reaction pathways, transition states, and activation energeticsApply NEB and related methods where appropriateEvaluate microkinetic and surface-reaction models within relevant scientific contextsScientific Evaluation & Problem DevelopmentDesign and solve challenging expert-level problems in atomistic and surface modellingReview AI-generated scientific reasoning for technical accuracy and completenessIdentify errors involving simulation methodology, energetics, structure, or physical interpretationRate and rank model outputs against defined scientific criteriaProvide concise written reasoning supporting evaluation decisionsTechnical Data DevelopmentStructure simulation methods, parameters, workflows, and results into organised model-ready dataDevelop high-quality reference material for scientific training and evaluationEnsure technical information is internally consistent and reproducibleTranslate specialised computational knowledge into clear written explanationsDeliver reliable work according to defined project timelines and quality standardsIdeal ProfileStrong candidates may have: Hands-on expertise in atomistic modelling using first-principles or molecular simulation methodsExperience with DFT, ab initio molecular dynamics, classical MD, Monte Carlo, or related techniquesSubstantial experience modelling surfaces, interfaces, adsorption, or chemical reactionsFamiliarity with slab models, surface reconstructions, transition-state analysis, NEB, or microkineticsExperience with semiconductor-relevant materials or computational heterogeneous catalysisStrong scientific reasoning and quantitative problem-solving skillsAbility to explain complex computational methodology clearly and conciselyAvailability for at least 10 hours per weekCurrent residence in the United StatesEducational BackgroundA PhD in materials science, chemistry, physics, chemical engineering, or a closely related field is expectedSeveral years of research experience beyond the PhD may strengthen an applicationStrong research experience in computational materials science, surface science, or catalysis is particularly valuableNice to HaveExperience with VASPFamiliarity with Quantum ESPRESSO, CP2K, or GPAWExperience with LAMMPSProficiency with ASE, pymatgen, or related computational materials toolsBackground in semiconductor materials modellingExperience in computational heterogeneous catalysisExpertise in reaction-energy calculations and transition-state modellingExperience connecting atomistic simulations with experimental or materials-characterisation resultsPrior experience with scientific AI evaluation, annotation, or structured technical reviewWhy This OpportunityApply advanced computational materials expertise to frontier AI researchWork with realistic atomistic, surface, interface, and reaction-modelling problemsHelp improve scientific reasoning across materials science and physical-science applicationsCreate and evaluate technically demanding expert-level contentParticipate in a long-term remote engagement with flexible weekly hoursContribute between approximately 10 and 40 hours per week depending on availability and project needsContract DetailsIndependent contractor roleFully remote within the United StatesLong-term, ongoing engagementMinimum commitment of approximately 10 hours per weekPotential workload of up to approximately 40 hours per weekCompensation of up to $80 per hour depending on expertise and project scopeWeekly payments via Stripe or WiseProjects may be extended, shortened, or adjusted depending on scope and performanceWork will not involve access to confidential or proprietary information from any employer, client, or institutionAbout the PlatformThis opportunity is available through 24-MAG LLC. We connect experienced professionals with remote consulting opportunities across technical, evaluation, and project-based workstreams.

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