A5054547092- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- Crystallization and Solubility Studies
- Phase Equilibria and Thermodynamics
- High-pressure geophysics and materials
- biodegradable polymer synthesis and properties
- Carbon dioxide utilization in catalysis
- Photochromic and Fluorescence Chemistry
- Atmospheric chemistry and aerosols
- Advanced Physical and Chemical Molecular Interactions
- Metal-Organic Frameworks: Synthesis and Applications
- Magnetism in coordination complexes
- Organic Chemistry Cycloaddition Reactions
- Supramolecular Chemistry and Complexes
- Dental materials and restorations
- Advanced Polymer Synthesis and Characterization
- Catalytic Processes in Materials Science
- Atmospheric Ozone and Climate
University of California, Riverside
2016-2021
Riverside
2016-2017
University of California System
2017
California State University, Fullerton
2014
Chiang Mai University
2014
A combined experimental/computational analysis of photomechanical anthracene derivatives reveals their kinetic behavior is not simply related to the monomer-photodimer energetics.
Ligand centered reactions are capable of conferring structural switching between a metastable, self-assembled Fe-iminopyridine aggregate and stable M2L3 helicate. The reactivity is directed accelerated by the stability final product structure. Under aerobic conditions, both substitution oxidation occurs at ligand, exploiting atmospheric oxygen as oxidant. In absence air, reaction more slowly, forming less product. Control ligands show preference for simple substitution, but self-assembly...
Accurate electronic structure calculations for the structures and simulated Raman spectra of high-pressure carbon dioxide suggest phases III VII are identical, phase diagram should be revised.
The mild yet promiscuous reactions of nitrogen dioxide (NO2) and phenolic derivatives to produce nitrous acid (HONO) have been explored with density functional theory calculations. reaction is found occur via four distinct pathways both proton coupled electron transfer (PCET) hydrogen atom (HAT) mechanisms available. While the parent phenol may not be significant in gas phase, donating groups ortho para positions facilitate reduction by electronically stabilizing product phenoxy radical....
The $\ensuremath{\lambda}$ phase of nitrogen was reported in 2016 and is one more than a dozen high-pressure solid forms that have been discovered. However, its crystal structure could not be solved unambiguously from powder diffraction alone; rather the determined by combining experimental monoclinic lattice parameters with atomic positions an earlier, computationally predicted had similar unit cell dimensions. Here, we revisit this using density functional theory higher-level...
The structure of nitrogen phase $\ensuremath{\zeta}$ remains unknown decades after it was first observed spectroscopically, despite numerous experimental and theoretical investigations. present computational study performs crystal prediction using ab initio random searching density functional theory to identify candidate structures. These candidates are then analyzed for consistency with experiment in terms their simulated x-ray diffraction patterns Raman spectra. While none the structures...