Aim and goal of the postgraduate education

After your postgraduate exam, you should
  1. have become an independent researcher
  2. be able to plan, carry through, and present a research project, in particular to search litterature, discuss literature, and formulate constructive ideas. In particular, it is important to be able to divide the work into appropriate units, presented as separate articles.
  3. be able to write a good research article
  4. be able to present results in a seminar
  5. have presented results on international conferences
  6. have tested and master many different theoretical methods and programs (see below)
  7. have a firm ground in the foundations of theoretical and computational chemistry
  8. know your strengths and weaknesses
  9. have practical experience from teaching or system administration

Mål enligt allmäna studieplanen i kemi (N-fakultet, LU; 030605)
Den som examineras skall:
  1. ha erhållit fördjupade ämneskunskaper
  2. ha utvecklat sin förmåga att tänka kreativt och kritiskt
  3. kunna formulera frågeställningar kring en uppgift, kunna planera och geomföra arbetet inom givna tidsramar samt utvärdera resultaten
  4. kunna arbeta självständigt såväl som i grupp
  5. kunna, i såväl nationella som internationella sammanhang, ändamålsenligt presentera och diskutera forskningsresultat både muntligt och skriftligt för olika målgrupper
  6. kunna föra en kritisk vetenskaplig diskussion och kunna försvara sin egen ståndpunkt
  7. ha tillämpat ett etiskt korrekt förhållningssätt i forskningsarbetet.

To write an article

Our research is much concentrated on writing articles. Therefore, your PhD time will be divided in a number of projects, each leading to one article. By these articles, you will learn the life of a researcher. In the beginning I will do most of the planning and writing, but for each article you will do more and more according to the following plan. It is based on the assumtion that we will write six articles during the PhD time. Normally you will run more than one project at the same time. Moreover, various restrictions will lead to that we do not follow the scheme exactly, but it is at least our aim.
 
 
Issue
Planned time (article number)
Actual time
1. Formulate an idea
6
 
2. Search the literature
2
 
3. Write the introduction
4
 
4. Do the calcuations
1
 
5. Write the method
1
 
6. Write the results
2
 
7. Write the discussion
5
 
8. Do more calculations
1
 
9. Write the abstract
3
 
10. Finish the article
3
 
11. Submit the article
2
 
12. Revise the article
3
 

 

Methods

This is a check-list for methods, we use. You should have tested most of them and master some at the end of you postgraduate time.
 
Method
Tested
Master
MM
 
 
Semiempirical
 
 
DFT
 
 
MP2
 
 
CASPT2
 
 
CC
 
 
QC/MM
 
 
ComQum-X
    
     
Electrostatic methods
 
 
geometry optimisation
 
 
transition-state optimisation
 
 
solvation energies
 
 
frequency calculations
 
 
MD
 
 
MC
 
 
force-field parameterisation
 
 
charge estimation
 
 
 
 
 
Superposition
 
 
Physicochemical properties
 
 
QSAR
 
 
Multivariate methods
 
 
Docking
 
 
3D-QSAR
 
 

 
 
Eight Steps to Developing an Effective Manuscript Outline

according to San Francisco Edit (www.sfedit.net)

 There is no single best way to prepare a scientific manuscript, except as determined by the individual writer and the circumstances. You should know your own style of writing best. Whatever you decide to do, you should follow at least these steps before beginning to write your manuscript.

Remember, at this stage, you are only constructing an outline. You are not writing; you just need to put down some notes to guide your thinking.

1.    Develop a central message of the manuscript

Prepare a central message sentence (20-25 words). If you were asked to summarize your paper in one sentence, what would you say? Everything in the manuscript will be written to support this central message.

2.    Define the materials and methods

Briefly state the population in which you worked, the sampling method you employed, the materials you used, and most importantly, the methods you used to carry out the study

3.    Summarize the question(s) and problem(s)

What was known before you started the study? What answers were needed to address the problem(s)? List the key points pertaining to the question(s) and problem(s). What did you do to answer the question(s)?

4.    Define the principal findings and results

Your central message sentence probably encapsulates the most important findings. There may be others that you feel ought to be included. List these in note form. Don't worry about the order or about how many you put down.

5.    Describe the conclusions and implications

Make brief notes on each of the implications that arise from your study. What are the principal conclusions of your findings? What is new in your work and why does it matter? What are the limitations and the implications of your results? Are there any changes in practice, approaches or techniques that you would recommend?

6.    Organize and group related ideas together

List each key point separately. Key points can be arranged chronologically, by order of importance or by some other pattern. The organizing scheme should be clear and well structured. You can use a cluster map, an issue tree, numbering, or some other organizational structure.

Identify the important details, describe the principal findings, and provide your analysis and conclusions that contribute to each key point.

7.    Identify the references that pertain to each key point

8.    Develop the introduction

Before beginning on the introduction, read through the notes you have made so far in your outline. Read them through and see whether there is a coherent and cohesive story and a unifying theme that runs through the outline.

Your introduction outline should start with the main message, describe what the purpose or objective of your study was, how you went about doing the study, what you found and what are the implications of what you found.