"It was a game, a very interesting game one could play. Whenever one solved one of the little problems, one could write a paper about it. It was very easy for any second-rate physicist to do first-rate work. There has not been such a glorious time since. It is very difficult now for a first-rate physicist to do second-rate work."
-Paul Dirac
Impacts
My work has focused on nitrophenols, a set of molecules which exhibit a natural yellow color. This yellow is in part what constitutes the brown smoke one observes in a wildfire. These nitrophenols are produced in a fire, they begin to break down due to various chemical reactions. The type of reactions I have focused on involve sunlight coming in and potentially bleaching these molecules, the same sort of fade that happens when something is left outside in the sun for too long.
A deeper look at data
March 5, 2023
As data science becomes increasingly popular, many professionals in various fields are looking for ways to incorporate it into their work. One such field is chemistry, where the use of data science can lead to significant advancements.
As an aspiring chemist, I have always been fascinated by the power of data to help solve complex problems. This is why I have been working towards creating a career that merges data science and chemistry. My goal is to use data to better understand chemical reactions, develop new materials, and make chemical processes more efficient.
To achieve this goal, I have been taking courses in both chemistry and data science. I have also been participating in research projects that involve the use of machine learning, data visualization, and statistical analysis to study various chemical phenomena. These experiences have given me a solid foundation in both fields and have enabled me to develop a unique skill set that is highly valued by employers.
One of the key benefits of combining data science and chemistry is the ability to make predictions and design experiments more efficiently. By analyzing large amounts of data, researchers can identify patterns and make informed decisions about which experiments to conduct. This can save time and resources and can lead to faster and more accurate results.
Another advantage of incorporating data science into chemistry is the ability to design new materials with specific properties. By analyzing data on the atomic and molecular level, researchers can predict how different materials will behave under certain conditions. This can lead to the development of new materials with improved strength, flexibility, or other desirable properties.
Overall, the integration of data science and chemistry has the potential to lead to significant advancements in the field. As someone who is passionate about both data science and chemistry, I am excited to continue exploring this intersection and creating a fruitful career that merges the two.
DaltonView - Technical Notes
February 23, 2023
DaltonView is a simple one-file application script which can be used to display and export TD-DFT data from raw output files. This program spawned mostly out of convenience toward my own work, making it simple to generate an absorption spectrum for a molecule, modify the parameters of the spectrum in real-time, and easily export to a CSV for use in Matlab, IGOR, etc. It is important to note that the spectra is normalized to the strongest absorption band, so all information related to absolute oscillator strength is gone.
The current options include…
Lineshape: Lorentzian or Gaussian
The Lorentzian function will give you sharper peaks, at the cost of slightly long tailing off each peak. This one is best for spectra with convoluted absorption bands. The Gaussian function gives more realistic blob-like absorption bands.
Peak Width:
This option sets the half-width at half-maximum for each absorption peak.
If you are interested in trying it out, a executable (.exe) version is available for download: download
The source code is also available on GitHub: download
https://github.com/daltonian/DaltonView
If you ever run into any glitches/bugs/errors, feedback would be much appreciated. Posting an issue to the Github repository would be most effect. Alternatively, send details to info@daltonian.co and I will work toward making updates.