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Filtering by: Creator Yan, Kai-tuan Kelvin Committee Member Blakemore, Paul Degree Field Chemistry

Rationalization and innovative design of asymmetric organocatalysts through computational investigation

Creator:

Johnston, Ryne Connell

Abstract:

My work on computing complex catalyzed organic transformations reveals that only a few subtle chemical factors, e.g. non-classical hydrogen bonding, (hyper)conjugation and steric effects, common across different catalyst manifolds are critical for catalysis and selectivity. Rational manipulation and exploitation of these factors has led to improved catalyst designs, which has...

Resource Type:

Dissertation
Towards the Perfect Marriage Between Theory and Experiments in Drug Discovery and Synthesis : Insights into Structure Determination of Complex Natural Products and Mechanistic Understandings of Lactam Synthesis

Creator:

Snyder, Kevin M.

Abstract:

In this report, three studies are presented that aid in the development of drug discovery and their synthesis. In each, the importance of the marriage between computations and experiments is highlighted. Continued efforts in this vein are essential for future efforts towards improving human health. The first case study investigated...

Resource Type:

Masters Thesis

Full Text:

over ten picoseconds (ps) from 0 to 300 Kelvin under constant volume and periodic-boundary conditions