For example, Sr2FeIrO6 has two magnetic atoms Fe and Ir. I want to know the charge states(oxidation states ) of them using VASP. How can it be done?
That could be done by a Bader Charge Analysis, building on Bader's Atoms in Molecules approach. Looks like a group at the University of Texas has implemented that:
http://theory.cm.utexas.edu/henkelman/code/bader/
Instead of checking only the mRNA level, I want to check the active protein level of MMP-1 in Liver tissue from mice. How can I do that?
03 March 2021 1,763 2 View
I want to analyses the proportion of swimming sperm of three species of fish in two salinities. To analyse the proportion of swimming sperm in a Generalized Linear Model, I would use a Binary...
03 March 2021 2,297 3 View
03 March 2021 8,272 1 View
Hi. Please tell me what guidelines should i need to follow for questionaries' type research work in India. It is not hospital based work, we are conduction basic institutional based qualitative...
03 March 2021 2,037 3 View
Hi, I implemented a code to gabor filter cifar10 data but the images after being filtered and stacked are not clear like the original images. I think the problem is in the way I am using the...
03 March 2021 6,317 1 View
i am try to classify the x-ray images. During classification , can i block unwanted images (except x-ray image).
03 March 2021 7,100 1 View
03 March 2021 5,360 2 View
The term miscibility refers to the single-phase state in thermodynamics. I do not mean the compatibility of different components. To determine the miscibility I know several techniques such as...
03 March 2021 4,107 4 View
If the detection range is in ng/ml but the reference range is in ug/ml for a molecule or protein in serum or plasma .how to dilute and what is the initial volume to be taken for quantitative analysis
02 March 2021 7,670 3 View
02 March 2021 5,204 3 View
Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.
03 March 2021 7,174 5 View
Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...
03 March 2021 9,989 2 View
When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...
03 March 2021 4,892 5 View
dear community, my model is based feature extraction from non stationary signals using discrete Wavelet Transform and then using statistical features then machine learning classifiers in order to...
03 March 2021 6,994 5 View
Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...
02 March 2021 2,431 3 View
(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...
02 March 2021 3,309 2 View
I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...
28 February 2021 6,282 9 View
28 February 2021 5,433 3 View
I am simulating helix antenna in hfss, right now, giving excitation with 50 ohms port. When I see the results of Z parameter (real). It shows lower than 50 ohms. Do not understand, if it can be...
27 February 2021 4,218 7 View
It is said that fixed point theory has lot of applications not in the field of mathematics only but also in various areas. So I am looking for applications in Chemistry only..
26 February 2021 3,533 1 View