6 Works
Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories.
Henry Rzepa
The history of the development of two tools for managing research resources and the data produced from them is summarised. These tools are a portal or electronic laboratory notebook for computational chemistry interfaced in one direction to a high-performance computing resource and in the other direction to a modern research data repository. The essential features of both these tools are described over two generations of each, with examples of student work cited as examples using...
TS3 for C-O break, rotamer, species 4, G = -807.919250
Henry Rzepa
Gaussian 16 (C01) calculation
Catalytic amidation using a single-boron catalyst model for B(OMe)3
Henry Rzepa
Gaussian 16 calculations
Dumon
Henry Rzepa
Portal project
Amidation
Henry Rzepa
Portal project
Removal of OMe from B(OMe)3 by acetic acid, => Displacement of MeOH by MeNH2, TS2, G = -923.491815, IRC
Henry Rzepa
Gaussian 16 (C01) calculation