Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 4 of 4 for “"Reaction Database"”.
-
Algorithmic Approaches for Context-Informed Reaction Prediction
… an ecosystem of tools for understanding chemical reactions is under development with the ultimate aim of accelerating lab-based workflows. This thesis makes contributions across this ecosystem of computational tools, including knowledge representation, data preparation, and model development. The …
-
High Energy Coupled Nucleon Tranpsort in One Dimension
… transport code along with a sophisticated reaction database for nuclear and atomic scattering. The method is applied to typical space shielding applications and comparisons are made with the HETC Monte Carlo benchmarks. The BRYNTRN results compare well with HETC while requiring …
-
Computer vision and deep-learning tools for automatic data extraction from chemical reaction schemes
… intelligence tool for image-mining chemical reaction schemes. In particular, the aim of this work is the development of an autonomous, high-throughput tool for converting visual data into machine-readable formats. Data extracted in this manner can be used for the creation of databases and …
-
Computational Analysis of Molecules and Chemical Reactions from Cheminformatic Databases
A large number of organic reactions feature post-transition state bifurcations. Selectivities in such reactions are difficult to analyse because they cannot be determined by comparing the energies of competing transition states. Molecular dynamics approaches can provide answers but are …