Did anybody face the bond changing after freezing (just heavy atoms) and optimization?
In some cases, VEDA does not show the correct calculated freq.
06 July 2018 2,021 0 View
Is it possible to run Gaussiuan16 on GPU without using Linda workers?
11 December 2017 1,303 0 View
I optimized a two-layer ONIOM structure. Is there any scientific support for using part of the optimized structure in freq. calculation?
02 March 2017 1,585 0 View
when do we use charge embed in ONIOM calculation? How do we decide about all or part of structure?
01 February 2016 1,325 1 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View
I am puzzled about the properties of gelatin, when used for tissue-embedding. Hard gelatin can be melt again by temperatures about 40°C. Formalin-fixed gelatin is like crosslinked protein and...
07 August 2024 1,686 1 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
My name is Apurva Saoji. I am a Ph.D scholar in Computer engineering in India. I am looking for international expert in reviewing my PhD thesis, "Competitive Optimization Techniques to Minimize...
07 August 2024 4,600 2 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...
03 August 2024 4,787 2 View
If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...
03 August 2024 3,927 2 View
Do these peaks in the curve indicate primer dimer or non-specific products?
01 August 2024 7,466 0 View
What is the best way to freeze the rat brain - liquid nitrogen, Dry ice , isopentane - after isolation for later protein investigation by Elisa?
01 August 2024 1,722 1 View
I need to Postfix mice brains. I slice the brains using microtome at 40 microns. These are Postnatal days 7, 11, 14, and 21. I am using half the brain for other analysis, so I need to fresh freeze...
31 July 2024 1,123 4 View