What is the difference between graphene and graphene nanowalls ?

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How to find the optimized geometry obtained from the guassian 09 is the minimum energy geometry without calculating the vibrational frequencies ?

Is there a way by which we can know the optimized geometry of a molecule is local minima without actually performing the frequency calculations. I just want to know is there any alternative way...

06 July 2017 9,986 1 View

How to calculate total charge transfer between surface and molecule using Bader Analysis ?

I generated cube files for (a) Surface (b) Molecule and (c) Surface + Molecule. Forumula: Charge Transfer = Bader Charge of (c) - Bader Charge of (a) - Bader Charge of (b). But it gives change...

01 February 2016 2,319 8 View

How to calculate the energy levels for acetylene using Huckel Molecular orbital Theory ?

I just want to know how one can use huckel MO theory for acetylene (2 pi bonds~4 electrons).

06 July 2014 8,314 10 View

How to calculate dynamic dielectric constant for a particular concentration of solution?

I optimized a molecule in a specific concentration of solvent (methanol) with dielectric constant (eps)=68.0 (from experiment) using G09. But for doing a frequency calculation it requires eps(inf)...

06 July 2014 7,633 3 View

How can you calculate the dielectric constant for 1:3 ratio (methanol:water) solvent?

I want to use a dielectric constant of a specific concentration of solvent to optimize a molecule in gaussian g09

05 June 2014 5,197 2 View

How to optimize a molecule in a specific concentrated solvent using gaussian g09?

I did an experiment in a specific solvent 1:3 (methanol : water) ratio. I want to calculate the optimized geometry of the molecule in the same concentration of solvent using PCM as implemented in...

05 June 2014 5,672 2 View

How to calculate the bond polarizability in a molecule?

I want to calculate the value of polarizability of the bond in the presence and absence of external field for a molecule

11 December 2013 6,493 10 View

How to get the potential energy surface (PES) for adenine interacting with graphene using DFT?

I want to calculate the minimum energy geometries (mutiple minima) of adenine on surface of graphene

11 December 2013 609 10 View

How to differentiate polarizability of a sp bond compare with sp2 bond?

Is there any technique or property by which I can distinguish sp and sp2 bonds theoretically?

11 December 2013 7,487 2 View

Which molecular dynamics technique gives the interaction of small molecules?

I want to study the interaction of non covalent interaction of amino acid and naphthalene.

11 December 2013 6,605 5 View

Short Synthesis of Graphene Oxide from Natural Graphite Flakes?

I am in search of a modified Hummer's method, which can be used to synthesis graphene oxide within 6-8 hours. As I am a student it is not allowed for us to work after 5 in the laboratory. So I am...

01 August 2024 8,368 2 View

How can I separate graphene from amorphous carbon of similar particle sizes?

The starting material is a finely ground powder. Some particles contain more graphene than others.

30 July 2024 3,978 2 View

Graphene and graphene oxide as cancer factor?

Please, can any one inform us about risks of graphene and graphene oxide as a factor of cancer growth?

28 June 2024 6,815 4 View

How to eliminate imaginary phonon frequency in phonon dispersion of Coved Graphene Nanoribbons?

Dear all, I want to calculate the phonon dispersion of 4CNR-1-0 (structure is in Fig. 2 (b) in this article Designing coved graphene nanoribbons with charge carrier mob... ) and then calculate...

17 June 2024 6,911 2 View

Do we need a femto laser for good LIG?

Do we really need a femtosecond laser for Laser-induced graphene(LIG) production on polymers? Other than better resolution and lesser thermal damage is there any other advantages?

13 June 2024 5,294 0 View

I synthesized Graphene oxide Two times but I got Peak at 8 degree first time. And second time I got a Peak at 6 degree. What will be possible reasons?

Please help me.

01 June 2024 1,598 3 View

What is the difference between absorption and adsorption?

30 May 2024 4,447 27 View

Does Graphene Powder really exist?

It is said that graphene layers accumulate again if they are produced and are not in a suitable solvent. So how are these pristine graphene powders supplied? I do not mean graphene oxide or...

29 May 2024 378 1 View

Good Afternoon ,I, Anjum F Sayed Student of Homi Bhabha State University but i am unable to form sponge ???

I am able to prepare Go and Rgo which I have confirmed with Xrd data but sponge formation is difficult. initially solid sponge type structure was formed but it was Fragile . Actually my main...

22 May 2024 1,056 0 View

How to develop an input file for a composite material in Quantum ESPRESSO (QE)?

Currently, I want to investigate the structural, electronic, and other properties of a composite material, but have trouble in developing the necessary input file for Quantum ESPRESSO (QE). So...

21 May 2024 3,409 3 View