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...
Hello,
I am trying to optimize a molecule with the chemical formula C60H52O18P4S4W2.
I have tried using different Basis Sets on my input file but I keep getting the following error:
" Standard basis: Aug-CC-pV5Z (5D, 7F)
Atomic number out of range in CCPV5Z.
Error termination via Lnk1e in...
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...