Computational Chemistry

Research high-strength steels for naval applications through integrated computational materials engineering. The project combines computational thermodynamics, data-driven modelling and physical metallurgy to accelerate alloy development. Work takes place at IIT Kanpur and IIT Madras. The initial temporary contract lasts one year and may be extended based on performance and project needs.

Tenure-stream appointment beginning July 1, 2027, focused on statistical mechanics applied to chemical systems. Develop theoretical and computational research on molecular structure, dynamics and collective behaviour, potentially including nonequilibrium phenomena, soft matter and biomolecular systems. Responsibilities include an independent externally funded research programme, teaching and service. A relevant PhD and evidence of research and teaching excellence are required. Salary: CAD 130,000–170,000 annually. Apply online with a cover letter, CV, research statement, teaching dossier, equity and diversity statement, and three referees. All materials and reference letters are due November 2, 2026, 11:59 p.m. Eastern Time. Canadians and permanent residents receive priority.

Study solid polymer electrolytes for metal-anode batteries using molecular dynamics and density-functional theory. The project connects chemical structure with electrolyte properties to identify improved battery materials. This master’s fellowship is based at the Institute of Chemistry in Araraquara and requires full-time dedication. Applications remain open until 30 November 2026. Follow the investigator’s application instructions to submit a Lattes CV, transcript and brief cover letter. A relevant undergraduate degree must be completed by the beginning of the January 2027 academic term; prior simulation experience is helpful but not compulsory.

The Simons Foundation invites two-year research proposals that use Empire AI's multinode GPU clusters to address fundamental questions in computational astrophysics and physics, computational biology, mathematics, neuroscience or computational physical chemistry. Proposals must develop and use foundational machine-learning models for the scientific problem; data curation may be considered only when the resulting data are used to solve scientific problems within the same proposal. The programme expects to fund six to twelve awards from a total budget of six million US dollars.

Develop machine-learning methods for generative drug discovery and turn research prototypes into usable scientific models. The role combines multimodal data, high-throughput experimentation and modern generative architectures, with work on model evaluation, production implementation and computational infrastructure. This is an on-site research position. Applications are available on the employer’s current vacancy page, with no fixed deadline stated.

Lead computational chemistry contributions to drug programmes from early discovery towards candidate selection. Combine structure-based and ligand-based design with AI predictions, work closely with machine-learning scientists and experimental teams, and guide external research activities. The role includes scientific leadership and mentoring. The employer’s exact vacancy is currently accepting applications without a stated fixed deadline.

Build machine-learning and computational-chemistry software supporting molecular property prediction, virtual screening, reaction optimisation and drug design. Work spans production pipelines and methods such as molecular dynamics, docking, free-energy calculations and retrosynthesis, in collaboration with discovery scientists. The advertised salary range is USD 200,000–241,500. Applications are currently available; no fixed deadline is stated.

Join the Chair of Atomic-Scale Simulation to develop and apply electronic-structure methods, including advanced hybrid functionals and many-body perturbation theory. Research themes include nonempirical functionals, defect physics, GW vertex corrections and optical spectra. The position includes teaching duties and access to EPFL computing facilities. Start is available from 1 October 2026. The initial one-year appointment may extend for a second year by agreement and funding; selection continues until a suitable candidate is found.