Computational Chemist & Cheminformatics Scientist Lousado

Computational Chemist & Cheminformatics Scientist
Braga
Lousado, Braga, Portugal

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Computational Chemist & Cheminformatics Scientist, Lousado

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Client:

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Job Category:

Other

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EU work permit required:

Yes

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Job Reference:

1e709e5f4e98

Job Views:

5

Posted:

13. 07. 2025

Expiry Date:

27. 08. 2025

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Job Description:

Job Description

Key Targets of the Job:

• Develop and optimize computational workflows integrating quantum simulations, molecular descriptors, and predictive machine learning models
• Apply advanced cheminformatics and
  - driven approaches for virtual screening, property prediction, and reaction mechanism analysis
• Design and implement automated pipelines for
  - throughput quantum chemical calculations and machine learning model training
• Model and simulate complex chemical reaction mechanisms across diverse environments using quantum mechanical and ML-assisted approaches
• Analyze simulation results to extract
  - level insights and support experimental design or product development
• Conduct comprehensive literature reviews and generate
  - quality technical documentation, reports, and presentations
• Collaborate effectively within an interdisciplinary team of computational scientists, chemists, physicists, and materials engineers
• Support external collaborations, joint research projects, and technology scouting initiatives
• Demonstrate a willingness to travel occasionally for project meetings, conferences, and collaborative activities

Qualifications

• Ph
  D in quantum chemistry, computational chemistry, cheminformatics, materials science, physics, or a closely related field (mandatoryacademic background)
• Proven
  - on experience with quantum chemistry methods (, DFT, ab initio) and related software (, Gaussian, ORCA, VASP, CP2K, DMol³)
• Strong background in cheminformatics, including experience with molecular representations and libraries such as RDKit and Open Babel
• Demonstrated ability to incorporate machine learning (,
  - learn, Py
  Torch, Tensor
  Flow) into computational chemistry workflows
• Experience in modeling reaction mechanisms, energy landscapes, or catalytic processes at the atomic or molecular level - good to have
• Proficiency in Python (preferred), along with experience using scientific computing libraries such as Num
  Py, pandas, and ASE
• Familiarity with molecular dynamics tools (, GROMACS, LAMMPS) is a plus
• Postdoctoral or several years of industrial experience in the field is highly preferred
• Excellent written and spoken English communication skills, with the ability to articulate complex technical concepts to diverse audiences
• Strong analytical thinking, creativity, and a proactive,
  - oriented approach to problem solving
• Ability to work independently and collaboratively within
  - functional and interdisciplinary teams
• Portuguese languages skills written and spoken is a plus

Additional Information

Integration in a challenging and international work environment, featured by the existence of
-
-
- art technologies
Local employment contract with attractive remuneration package and benefits
Continuous professional training and excellent possibilities of personal and professional development