[Pw_forum] Single molecules under high pressure-reg

[Yedu Kondalu]

Dear Professors thank you so much for your useful replies.

I really don't know the idea is novel or not. My idea is to understand the
non covalent interactions between two molecules at ambient pressure and if
we can able to them closer by some external thermodynamic parameter, then
how the interaction changes as a function of thermodynamic parameter and
cluster size.
For instance, consider two benzenes which are apart from each other and
they interact through sandwich pi-pi stacking. If we can able to bring them
by applying pressure then how the pi-pi interaction varies as a function of
pressure.  Is it possible to simulate ?

Thanking you all



On Fri, Mar 10, 2017 at 2:20 PM, Yedu Kondalu <nykondalu at gmail.com> wrote:

> Dear Users/Experts,
>
>    I studied crystalline solids under high pressure using Quatum espresso.
> Can some body suggest me to carry out the high pressure calculations for
> single molecules ?
>
> --
> Regards
> Dr. Neelam Yedukondalu, RA
> Centre for Molecular Modelling ,
> Indian Institute of Chemical Technology,
> Hyderabad - 500007, Telangana, India.
> Mobile No : +919490782129 <+91%2094907%2082129>; +917660942206
> <+91%2076609%2042206>
>



-- 
Regards
Dr. Neelam Yedukondalu, RA (WC),
c/o Dr. G. Narahari Sastry
*,*
Centre for Molecular Modelling ,
Indian Institute of Chemical Technology,
Hyderabad - 500007, Telangana, India.
Mobile No : +919490782129; +917660942206
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