Company Overview
Hydron Energy is a clean technology with commercialized gas separation technology . We are seeking a senior computational chemist to join our technical team and help accelerate the discovery, modelling, and optimization of next-generation adsorbent materials.
Role Overview
The Senior Computational Chemist will perform computational modelling and simulation activities related to Hydron Energy’s gas separation projects. This role is intended for a senior or PhD-level candidate with strong expertise in computational chemistry, theoretical chemistry, molecular modelling, and simulation of porous materials.
The successful candidate will use computational tools to model gas-material interactions, predict adsorption performance, evaluate selectivity, screen porous material databases, and guide experimental synthesis and material optimization decisions. The position requires close collaboration with Hydron’s laboratory team to connect simulation results with experimental adsorption, surface area, structural, and characterization data.
Key Responsibilities
· Stay current and screen organic and inorganic porous material databases and literature for process applications.
· Design, build, and manage computational workflows for modelling gas solid surface interaction in porous materials.
· Perform Grand Canonical Monte Carlo simulations to obtain physical and chemical properties.
· Conduct Density Functional Theory calculations for binding energies, charge distribution, and species interactions.
· Model gas-solid interaction thermodynamics and structure-property relationships in porous materials.
· Interpret computational results and translate them into practical material design recommendations.
· Compare simulation outputs with analytical, surface chemistry, and experimental data.
· Interpret data from XRD, SCXRD, NMR, FTIR, Raman, UV-Vis, SEM, TEM, AFM, BET, TGA, DSC, XPS, ICP-OES, ICP-MS, CHNS, EDS, EDX, XRF, DLS, TPD, TPR, TPO, and Zeta Potential.
· Work closely with experimental chemists, materials scientists, and engineers.
· Develop data analysis workflows for processing simulation and experimental datasets.
· Prepare technical reports, presentations, and recommendations for internal project teams.
Required Qualifications
· MSc or PhD in chemistry, computational chemistry, materials science, theoretical chemistry and related fields.
· Strong background in computational chemistry, molecular modelling, or theoretical chemistry.
· Demonstrated experience modelling porous materials, adsorbents, MOFs, zeolites, carbons, or related materials.
· Experience with Grand Canonical Monte Carlo simulations, molecular simulations, or adsorption modelling.
· Experience with Density Functional Theory calculations and interpretation of electronic structure results.
· Mastered relationship between thermodynamics, chemistry, physical properties, and process application
· Ability to interpret computational results and connect them to experimental material performance.
· Experience building, managing, or automating computational workflows.
· Strong data analysis, problem-solving, and scientific communication skills.
· Ability to work in a collaborative, interdisciplinary research environment.
Preferred Qualifications
· PhD and Post Doc level research experience in computational chemistry of MOFs.
· Worked with high-throughput computational modeling for MOF screening.
· Experience with gas separation applications.
· Experience working in clean technology, carbon capture, energy materials, or industrial R&D environments.
· Experience developing computational methods or custom scripts for adsorption modelling and data analysis.
· Expert in force field selection, charge assignment methods, pore characterization in molecular simulations.
Technical Skills
Relevant software, tools, and platforms may include the examples below. Candidates with equivalent software expertise and a strong foundation in computational chemistry and adsorption modelling are encouraged to apply.
· GCMC and molecular simulation tools such as RASPA, MUSIC, or similar adsorption simulation codes.
· DFT and electronic structure software such as VASP, Gaussian, CP2K, Quantum ESPRESSO, or similar platforms.
· Materials modelling platforms such as Materials Studio or related software.
· Programming and data analysis using Python and related scientific libraries.
· Linux-based computational environments.
· High-performance computing systems, job scheduling, and workflow management.
· Data visualization, statistical analysis, and scientific reporting tools.
· Experience working with crystallographic structures, CIF files, MOF databases, and porous material descriptors.
Collaboration with Experimental Team
This position will work closely with Hydron Energy’s laboratory team to ensure computational modelling directly supports experimental material development. The Senior Computational Chemist will help interpret and compare computational predictions with experimental results, including:
· ASAP, TGA isotherms and regression to mathematical models
· BET surface area and pore volume measurements
· PXRD and structural characterization
· NMR and interpretation of structure
· FTIR and interpretation of structure
· Performance trends across material families
The successful candidate should be comfortable translating modelling insights into practical guidance for synthesis, activation, testing, and material optimization.
Main Deliverables
· Computational workflows for gas adsorption and selectivity prediction.
· GCMC and molecular simulation models for MOFs and other porous adsorbents.
· DFT calculations supporting gas binding site and adsorption energy analysis.
· Screening results from MOF and porous material databases.
· Structure-property relationship analysis for adsorbent performance.
· Technical reports comparing computational predictions with experimental data.
· Recommendations for material selection, synthesis direction, and optimization.
· Data-driven insights to support Hydron Energy’s gas separation technology development.
Salary Range
$75,000–$85,000 CAD per year, based on experience and qualifications.
Why Join Hydron Energy
Hydron Energy offers the opportunity to work on meaningful clean technology challenges at the intersection of materials science, and industrial gas separation. This role provides a high-impact opportunity to shape the development of advanced adsorbent materials and directly influence experimental research, material discovery, and technology commercialization.
The successful candidate will join a collaborative and growing team focused on developing practical solutions for carbon capture, gas purification, and clean energy applications.
Application Instructions
Interested candidates are invited to submit their resume and a brief cover letter outlining their experience in computational chemistry, molecular modelling, adsorption simulations, porous materials, and gas separation applications.
Applicants are encouraged to highlight relevant experience with GCMC simulations, DFT calculations, MOF modelling, computational screening, high-performance computing, and collaboration with experimental research teams.
