01 January 2019 8 2K Report

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?

More S. Xavier's questions See All
What are the steps to calculate bond dissociation enthalpy in gaussian?

For example, in phenol, how to calculate the bond dissociation enthalpy of each bond using gaussian? What are steps?

08 September 2019 5,174 3 View

Why the theoretical values (vibrational and NMR ) obtained through Gaussian is greater than experimental values?

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 8,671 5 View

How to proceed with molecular dynamic simulations in nanoscale?

How to commence simulations in nanoscale? In which part of the code do we introduce the nano dimensions?

11 December 2018 6,285 7 View

How to calculate thermal and electrical conductivity of an organic compound using Molecular dynamic simulations?

How to calculate thermal and electrical conductivity of an organic compound using Molecular dynamic simulations?

10 November 2018 842 4 View

How to view the conformational change in the protein after MD simulations of protein ligand complex?

How to view the conformation change in protein after 50 ns MD simulations?

01 February 2018 9,503 3 View

In gaussian calculation, what does negative polarizability of an isolated molecule indicate?

In Non-linear optical activity what does negative polarizability of an isolated molecule indicate (through gaussian calculation)?

10 November 2017 5,004 1 View

How to make a Journal indexed in Scopus?

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 3,422 5 View

What is meant by pi-alkyl, pi-pi T shaped and pi-Sulphur interaction in protein-ligand binding?

Can anyone suggest books/papers which clearly explains pi-alkyl, pi-pi T shaped and pi-Sulphur interaction?

09 October 2017 2,583 4 View

How to fix the following mpirun error?

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 9,522 3 View

How to run MD simulations using gromacs in SUN GRID ENGINE (SGE)?

How to prepare the script file, namely job.sh while submitting it as qsub job.sh to SGE using single processor? How to set GROMACS environment in the script file?

07 August 2017 5,107 1 View

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CAD File of human's & rat's respiratory airways ?

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In terms of chaos, what is the necessary and sufficient condition for authoritarianism, permanent or temporary, to come to exist and persist?

Since 2016 Brexit, the world needed to change the thinking behind traditional democracy as the democratic landscape changed, yet traditional democratic thinkers and actors have been acting as if...

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Cell optimization in 1D Nanotubes?

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How to classify 3D Bioprinting as a part of Additive Manufacturing?

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