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- 29Chemistry
- 23Organic compounds. Synthesis.
- 22Catalysis
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Testing the Limits of Approximate Solutions of the Quantum-Classical Liouville Equation for Modelling Quantum Processes Occurring in Condensed Phase Environments
DownloadFall 2018
Many methods exist for simulating the nonadiabatic dynamics of mixed quantum-classical systems, some of which are more accurate than others. Some of the most accurate methods are based on solving the quantum-classical Liouville equation (QCLE) represented in the adiabatic basis, in terms of an...
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The [1,2]-Stevens Rearrangement of Oxonium Ylides: Synthetic Applications and Mechanistic Studies
DownloadSpring 2016
The Stevens [1,2]-rearrangement of onium ylides has been employed as a valuable synthetic method to construct new C-C bonds. Oxonium ylides are reactive intermediates that undergo facile Stevens rearrangement under mild conditions. In the last several decades, the Stevens rearrangement of oxonium...
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The Behaviour and Interactions of the Silica/Water Interface Studied through Nonlinear Optics
DownloadFall 2020
The chemistry of silica in contact with water is rich and diverse. These two substances are among the most ubiquitous on the surface of the Earth. Yet, despite many investigations into the interactions between silica and water, there is still more to discover. In aqueous solution, the silica...
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The Catalytic Role of a Single Water on Keto-Enol Tautomerization Explored by Fourier Transform Microwave Spectroscopy and Ab Initio Calculations
DownloadFall 2019
Keto-enol tautomerization plays important roles in biochemistry, atmospheric chemistry, and crystallography. It has attracted much attention for a long time. Solvation (hydration) is found to play essential roles in controlling this tautomerization process. Here, the effects of a single water...