Recent content by Dan Zar

My questions are related to the article "Self-hybridization within non-Hermitian localized plasmonic systems" http://sci-hub.tw/10.1038/s41567-017-0023-6 I am aware that within the nanophotonics field, the use of precisely engineered nanoparticles in space and time leads to arrays in the form...

Homework Statement Hello, I have a bunch of UV-Vis spectra to analyze and I am having a hard time choosing what the "onset" of each spectrum is, which I will use to calculate the optical band gap of each spectrum. Homework EquationsThe Attempt at a Solution I read somewhere that plotting...

Hello, I performed an optimization and frequency calculation at the ub3lyp 6-311g level of theory. The compound has the formula C39H41PS2. Using Molden, I am having a hard time identifying the frequency corresponding to the stretching of a phosphorus carbon double bond present in the molecule. I...

Hello, I have been I am trying to optimize a molecule (crowded) with the chemical formula C60H52O18P4S4W2. The problem arises after 2 days, which means that the initial geometry was not a problem. " GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization...

Homework Statement Hello, I am using CasaXPS to model synthetic peak models for X-ray photoelectron spectroscopy data. I am fitting. The software has a lot of manuals online but they do not explain how they yield a Residual Standard Deviation, after each fit iteration. Most software use...

Hello, I am trying to create peak models for some XPS spectra. I have a decent intuition of the chemistry of the samples, and I obtain really good residual standard deviation values for the modeled data; however, some of the FWHM of the modeled oxidized species (C and P) on the narrow scans are...

Homework Statement I am given a numerical example (to be solved with pen, paper and calculator only) of an RBS spectrum of a AuAgCu-alloy on a glass-substrate. The question is "Can you get the composition? How accurate is the result?Homework Equations All the Rutherford Backscattering...