Browsing Department of Chemistry Faculty Publications by Title
Now showing items 83-86 of 86
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The Vibration-Rotation-Tunneling Levels of N2–H2O and N2–D2O
(2015-03-30)In this paper, we report vibration-rotation-tunneling levels of the van der Waals clusters N2–H2O and N2–D2O computed from an ab initio potential energy surface. The only dynamical approximation is that the monomers are ... -
Vibrational Spectra of Halide-Water Dimers: Insights on Ion Hydration from Full-Dimensional Quantum Calculations on Many-Body Potential Energy Surfaces
(2017-12-30)Full-dimensional vibrational spectra are calculated for both X (H2O) and X (D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential ... -
Visual Observation of Redistribution and Dissolution of Palladium During the Suzuki–Miyaura Reaction
(2016-03-21)Now you see it, now you don't: A specially designed reactor that heats only a small area of Pd foil during a Suzuki-Miyaura coupling permits observation of the surface changes during the reaction. Dissolution of Pd occurs ... -
Water-triggered spontaneous surface patterning in thin films of mexylaminotriazine molecular glasses
(RSC, 2015-04-08)Surface patterning that occurs spontaneously during the formation of a thin film is a powerful tool for controlling film morphology at the nanoscale level because it avoids the need for further processing. However, one ...