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The theoretical prediction of x-ray absorption spectra (XAS) has become commonplace in electronic structure theory. The ability to better model and understand L-edge spectra is of great interest in the study of transition metal complexes and a wide variety of solid state materials. However, until...
Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error in computed shieldings due to basis sets...
PerCon SFA, Co-Investigator Vivian Lin earned her PhD in organic chemistry from the University of California, Berkeley with Professor Chris Chang, developing fluorescent probes for imaging redox active small molecules. Afterward, she traveled to Switzerland for a postdoctoral fellowship in the...