ELECTRON DENSITY DIFFERENCE MAP
For example, in phenol, how to calculate the bond dissociation enthalpy of each bond using gaussian? What are steps?
08 September 2019 4,731 3 View
Why the theoretical values (vibrational and NMR ) obtained through Gaussian is higher than experimental values? NMR was computed using GIAO technique and vibrations were calculated using B3LYP...
05 June 2019 8,487 5 View
What are the books/papers to learn about quantum confinement in 1D, 2D and 0D nanostructures? What are books/papers to know more about nanoelectronic devices?
31 December 2018 1,370 8 View
How to commence simulations in nanoscale? In which part of the code do we introduce the nano dimensions?
11 December 2018 6,127 7 View
How to calculate thermal and electrical conductivity of an organic compound using Molecular dynamic simulations?
10 November 2018 671 4 View
How to view the conformation change in protein after 50 ns MD simulations?
01 February 2018 9,363 3 View
In Non-linear optical activity what does negative polarizability of an isolated molecule indicate (through gaussian calculation)?
10 November 2017 4,793 1 View
We have multidisciplinary Journal in the college (St. Joseph's Journal of Humanities and science). We publish Research articles in all the disciplines. Till now we have published 8 issues as four...
09 October 2017 3,274 5 View
Can anyone suggest books/papers which clearly explains pi-alkyl, pi-pi T shaped and pi-Sulphur interaction?
09 October 2017 2,225 4 View
I do MD simulations in SGE cluster using gromacs 5.0.2 version. After exporting the path and libraries correctly, I gave the following commands gmx grompp -f mdp/eql2.mdp -o eql2 -pp eql2 -po...
08 September 2017 9,335 3 View
i have problem in preparation of liver tissue with bad cell organelles and how i can adjust osmolarity
03 March 2021 8,890 1 View
Need to image mesoporous silica nanoparticles using the TEM. Also, need high resolution TEM images to see the mesoporous structure. Kindly suggest what kind of grids to use. Thanks, Shatadru
02 March 2021 1,787 2 View
Hello everyone, I had run a mediation model in SmartPLS using questionnaires that were already validated among my statistical population. A professor who edited my paper -though she is not...
01 March 2021 3,052 3 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
Hello, I have three hypothesis to test, all with the same IV. I am testing if the effect of the IV on the first DV is mediated by awe. I am then measuring whether the effect of the IV on a...
26 February 2021 8,399 5 View
Dear All, We are using Autodesk cfd to calculate the air flow in a single sided naturally ventilated room, where air flow depends only on buoyancy due to temperature difference between inside and...
25 February 2021 9,602 4 View
Hi I am very new to proteomics analysis. I have got raw files from core facility running thermofisher TMT 16plex 4 hours. I cannot find on maxquant the option TMT16Plex there is only up to 11...
25 February 2021 1,675 3 View
Need Help Does anyone Know how to make a Fractional impervious surface (FIS) map from NDVI map, in ArcGIS environment? Thanks in advance
24 February 2021 8,455 2 View
I need to clean the hydrocarbon contamination on the carbon substrate of TEM grid. However, I heard that substrate could be broken by the powerful plasma. My substrate is pure carbon, with ~3nm,...
23 February 2021 3,262 5 View
There exists a confusion of generating fire-hazard maps with MODIS data as that way, we cannot distinguish between shifting agriculture and wildfires. I am looking for a source that provides me...
22 February 2021 9,616 2 View
