Product Showcase Details
Gaussian 16 Database
Description:
As a former theoretical and computational chemist, I maintained my interest in the field, even after it was no longer a profession. I would run molecular structure calculations using the Gaussian 16 program, but I needed a place to organize and summarize the resulting output data. Originally, I was using a Microsoft Access database, but I transitioned that over to a SQL database and built a fully functional front end in C# using a Windows Forms Application.
Impact of the Product:
The application allowed me to store, organize, review, and synthesize, the results of the quantum mechanical electronic structure calculations I performed using Gaussian. While I have not moved to making the application available to others, I do believe it would be suitable for university research teams to use for the same purpose I do.
Challenges:
The data structure is quite complex, because of the different interrelated data elements (calculation types, calculation methods, basis sets, electronic states/spin states, molecules of interest, etc.), requiring multiple related data entry/data viewing forms. Some of these forms required in-line data entry for multiple lines (based on a one-to-many relationship), which needed to be done on a single form to maintain data entry efficiency.
Technologies Used:
- .NET;
- .NET 5;
- C#;
- Class Library;
- Dapper;
- SQL;
- SQL Server Database Project;
- Windows Forms Application;