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

Registration Year

  • 2022
    6

Resource Types

  • Collection
    3
  • Dataset
    3

Affiliations

  • Imperial College London
    6
  • World Association of Theoretical and Computational Chemists, WATOC
    6