How to measure intra-molecular vibrational properties of materials in ab - initio way ?

11 November 2017 1 8K Report

Specifically in softwares like quantumwise (computational nanotech), how to probe intra & intermolecular vibrations of nano materials similar to the way experimentally one can measure by Raman spectroscopy, IR spectroscopy etc.

Md Al Helal

I had used CASTEP to calculate the vibrational properties of some perovskite materials. If you have it, then it would be possible to help you.

Badges
Science topic

More Kunal Biswas's questions See All

How to probe the charge transfer interaction between two nano-scaled materials interface ?

I want to diagnose experimentally the charge-transfer interaction phenomenon at the interface of two nano- dimensional systems.

10 November 2017 3,441 2 View

How to quantify the presence of 2D nanosheets in bacterial cells post treatment ?

Pls inform how to quantify the presence of 2D nanosheets in bacteria post treatment ?

09 October 2017 9,349 0 View

Can anybody mention the best solvent for single layer graphene oxide and graphene nanoplatelet, such that it doesn't gets pelleted at the bottom ?

I want a proper protocol for several carbon nano materials like fullerene, nh2 functional used swcnt, oh functionalised swcnt, mwcnt .

09 October 2017 3,414 6 View

Is There Any Feasible Method To Test Fluorescent Compounds Other Than Fluorescence Spectrometers ??

Is There Any Feasible Method To Test The Efficiency Of Fluorescent Compounds Other Than UV Spectrometers ? Suggestions Would Be Appreciated !

02 March 2021 5,785 3 View

What are the new 2D nanomaterials were used for Silver nanoparticles stabilization?

In the stabilization of AgNPs are vital in current research interest. However, some of the 2D nano-materials like graphene oxide, MoS2, etc... previously used to stabilize it. But still they shown...

01 March 2021 2,207 3 View

Apart from Nanosilica and CNT's what are the other nanomaterials readily available to use in concrete mixture?

Nanotechnology in concrete materials

01 March 2021 3,379 3 View

What is the density for pva electrospining?

I'm Juan Carlos, a high school student who is working with electropinning, I made an electropinning machine with a 21g needle and a 30kv high voltage source and the distance between my needle is...

28 February 2021 298 3 View

Why initial concentration of Pb not the same as calculated one when testing using AAS?

I am currently doing research on the adsorption of heavy metal using magnetic reduce graphene oxide. I use AAS to determine the concentration of the heavy metal. I prepare the Pb solution with...

26 February 2021 9,580 4 View

Is this the write procedure for acid digestion of soil for heavy metal analysis using AAS?

How to do acid digestion of soil sample with 3:1 aquaregia in an open vessel?

23 February 2021 3,053 7 View

How can I simulate the optical absorption spectrum of a biomaterial (like DNA or protein) in COMSOL?

I need to simulate the optical properties of a biomaterial, namely DNA, in COMSOL. Basically I need to simulate the IR absorption spectrum of a cylinder filled with a 'concentration' of DNA. I am...

21 February 2021 3,043 3 View

How to calculate refractive index (n and kvalue) against energy (in eV) data for alloyed nanomaterials through Independent Phase Approximation method?

Suggest me the method or some other software to calculate the above said data for nanoparticles.

21 February 2021 3,350 7 View

Small displacement measurement in vacuum?

Hello, I have a question. there is a circular thin foil which vibrates in vacuum, the foil restricted and moves up and down. it is like a diaphragm between two pipes . both sides are in vacuum but...

18 February 2021 8,075 3 View

What is the best substrate for exfoliating few layers of hexagonal boron nitride (hBN) using traditional scotch tape method?

Unlike graphene, it is usually very difficult to exfoliate few layers (~10 nm thick) of hBN on SiO2 substrate due to lip-lip interaction at the edges. Au substrates have been proven very useful...

16 February 2021 2,635 2 View