Computational Chemist - @Entalpic

We are a dedicated team at the forefront of AI and chemistry, working to accelerate the energy transition. Our focus is on discovering new chemicals and materials that can lead to more sustainable practices in sectors where the need for change is most urgent. Specifically, we develop a modern generative AI platform to discover new catalysts that optimize chemical reactions, significantly reducing CO2 emissions and thus making a substantial impact on the environment. As an early-stage AI-driven startup backed by significant funding (>5m), we base our approach on state-of-the-art academic research to drive practical business solutions. We value clear communication and simplicity in our approaches, promoting a constant optimization mindset. Join Entalpic to be part of a growing team, eager to learn and adapt, united by the belief that our technology can make a significant positive impact and contribute to transforming carbon-intensive industries for a sustainable future. Co-founders:Mathieu Galtier, Victor Schmidt, Alexandre Duval Reporting & Job Location You will report to the CTO of Entalpic and will be located in our Paris offices. Mission Highlights As a Computational Chemist, you will play a key role in our materials discovery pipeline by setting up and running first principle simulations for chemical reactions. This will serve two main use-cases: creating our proprietary dataset and evaluating promising samples before they are passed to our academic & industrial partners. You will collaborate closely with our research and engineering teams (10 people) to enhance the performance, scalability and impact of our AI-driven solutions, while also engaging with clients to answer their needs and deliver superior materials. Role & responsibilities This position directly supports the company's mission of discovering materials to optimize carbon intensive industries. You will be responsible for: DFT workflow: establish from scratch and maintain an automated, efficient and reproducible DFT workflow to calculate the electronic properties of catalysts involved in chemical reactions, using off-the-shelf DFT software. Proprietary dataset creation: lead the development and curation of cutting-edge proprietary datasets based on computational chemistry simulations, central to the materials discovery effort. Active learning: Participate in the active learning strategy and implementation process to refine sample selection and model performance. Candidate evaluation: evaluate and validate top catalysts candidates generated by the AI pipeline using both ab-initio method and experimental data. Collaboration: Work closely with ML engineers, material scientists, and chemists to deliver promising material candidates for targeted applications. Profile: PhD in Computational Chemistry, Physics, Material Science or a closely related scientific discipline. Experienced computational chemist with solid understanding of electronic structure methods, chemical kinetics and surface reactivity calculations. Proven ability to create materials datasets using off-the-shelf DFT software. Excellent communication skills in English. Proven ability to work with interdisciplinary teams. Strong analytical skills and problem solving ability. Thrives in a fast-paced, evolving startup environment. Bonuses: Proven track record in computational screening of materials through ab initio and data-driven methods for heterogeneous catalysis. Expertise: Computation chemistry: in-depth knowledge of physics and chemistry: electronic structures methods, chemical kinetics and surface reactivity calculations. DFT software: extensive experience with Density Functional Theory tools (eg VASP, Quantum Espresso). Data analysis: skilled in data pre-processing, cleaning and visualization techniques relevant to material science dataset. Programming: proficient in Python, with good understanding of software development best practices and version control systems such as Git. Machine Learning: familiarity with ML theories and practices, particularly those related to machine learning potentials Compensation & benefits We are a no-nonsense startup, where we favor a sustainable culture promoting work-life balance and good compensation over foosball tables and free food. We offer: A competitive salary Equity (BSPCE), to reflect the value you bring to Entalpic and to foster a shared journey Comprehensive health insurance (Alan blue) French level paid leave and time-off work Dynamic work setting. Although our preference is for in-person collaboration, we will be flexible with occasional remote work arrangements. and more to come as we grow Entalpic is dedicated to equal opportunity employment and fosters an environment that is open and respectful of diversity. All applicants are encouraged to apply, even if you don't meet all above requirements. If you have passion for our mission and believe you can contribute, we want to hear from you. APPLY HERE #J-18808-Ljbffr