Through this research experience, there is also a skill that I was eager to put into practice and that is blogging. The way that I work most of times is through streaks of intense work, then followed by a lot of days menial to almost zero work. That means that it is an issue of discipline. The short but constant act of write a summary throught the day is definitively going to help me building consistency in my work habits.

Setting up a blog in GitHub using Jekyll.

GitHub Pages is a free way to host your own blog while dealing with few web hosting configuration. Blog posts are written using Markdown language, which is really easy to handle as it can be written directly from a simple text editor such as TextEdit or Notepad.

To learn how to set up The DataChemist's Journey I watched this great video series.

My databases

As I've had mentioned, there are two type of projects with which I've been working in this internship: B3DB and building chemical databases. There are three initial databases with which I am currently working, and these are the following:

  • Methyl chlorines, methyl amines, sulfur oxides, and anions
  • Alkalides
  • Li/Na/K/Rb coulomb explosion

The three databases are of different complexity levels. The first one contains molecules that are quite simple but make out a good first database to start working with the workflow of this project. Alkalides are some exotic molecules, in which alkali metal gain an electron. The third database will be constructed to study the behaviour of molecular clusters when charge is changed. The idea is to construct molecular databases either from already existing geometries or start some from scratch.

The first thing to do will be to get familiar with the molecules and objectives of the studies and after that,

Comments to Li/Na/K/Rb database:

  • Range of atoms to consider
  • Charge range
  • Multiplicity range
  • Research about the phenomenom we try to study (Coulomb explosion).

About data:

  • Type of calculation (level of theory)?
  • Just one normal termination qWithout normal termination for N_13
  • What would be an appropriate strategy to generate the structures? 1) take structures of other atoms and use them as input for geometry optimization (for example carbon clusters, silver, gold, or Na clusters) 2) draw them?

Sources for geometries: