> 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 ?
You can simulate them si
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 interac
Not sure whether this can help but, in 2008 I worked with Cammi, Tomasi and
Mennucci on this
http://www.sciencedirect.com/science/article/pii/S0301010407005691
"Towards the elaboration of a QM method to describe molecular solutes under the
effect of a very high pressure” Chemical Physics 344, I
On 10/03/2017 09:50, Yedu Kondalu 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 ?
>
> --
Well, it probably doesn't make much sense for a molec
On Friday, March 10, 2017 9:50:06 AM CET Yedu Kondalu wrote:
> Can some body suggest me to carry out the high pressure calculations for
> single molecules ?
What do you mean by high pressur of single molecules?
If the molecules are still in a gas phase, then the effect is almost
exclusively ther
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 Technolog
