Your first project

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First steps: extensive literature review

• Make sure you master all the basics of DFT calculations in VASP, the VASP documentation, and the content of our internal wiki relevant to your project.
• Print 20-50 papers related to your project. Give priority to those recent, published in high-impact journals, and cover both theoretical and experimental ones.
• Read these papers (Seriously!). Highlight all information relevant to you. Start at least with the 20-25 you find more relevant.
• Sketch some ideas: What you can and cannot get from DFT (and related) simulations. What information will be useful to you.
• Update your paper list each week, including at least one new paper. Keep reading throughout all your project.
• You have the responsibility of knowing the most recent advances in your field. Do take the literature review seriously.

Second phase: the objectives

• Establish your research objectives in the light of the ideas you got from literature, your supervisor, and your colleagues.
• Plan which calculations you need to submit to cover these objectives.
• Plan how you want to process such data.

Third phase: the paper

• Write a first draft of the paper, even a crude one, containing at least the objective, the methods, and a backbone of the discussion. Aim at clarity. Avoid circumlocution.
• Include an early abstract and conclusions. If you find later on that your initial thoughts were wrong, do not be afraid to strongly edit those sections.
• Identify any potential gap in logic that would need to be filled, and cover it (Akin to Feynman's technique).
• Select a target journal in the light of the expected impact. Adapt the Manuscript to the Journal's format early on.
• Update your coworkers and collaborators on a regular basis. Mind uploading your draft into iciq's mysharepoint (for Word) or Overleaf (for LaTeX).
• Use an automated reference manager. Recommended: Mendeley (Word) and Bibtex (LaTeX).
• Do all line art in Origin. Mind the Colour_codes standard in the group.
• See recent group publications and adapt your style (colours, structures in Blender or xcrysden, nomenclature, etc.) to the group.
• Upload all relevant structures into iochem-BD. Examples of automated uploads via command line can be found in this folder /home/rgarcia/upload (accessible only from tekla2):

Fourth phase: peer review

• Be humble when you write your Reply to reviewers. Keep reviewing all previous steps.
• Once you get your paper accepted, and before publication, contact the Scientific Communication department at ICIQ and prepare relevant notes.