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

06 July 2017 9,844 1 View

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

01 February 2016 2,146 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 8,182 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 7,544 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 5,077 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 5,555 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 6,380 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 519 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 7,379 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 6,506 5 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

Thermal reduction of graphene oxide.?

I am trying to reduce graphene oxide by thermally but I have no proper information regarding this. Can any one help me regarding the details about temperature and time for the reduction of...

23 February 2021 4,155 4 View

Is there an ideal incubation time of RGO-modified SPCE before subsequent use, i.e., electrochemical characterization or further modification?

I notice that upon washing and air-drying of my RGO/SPCE surface and characterizing again via DPV, the current response towards ferricyanide probe significantly decreases. My worry is that the...

22 February 2021 5,324 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

How can I calculate teh crystallinity degree of graphene oxide?

I had treat my XRD diffraction pattern by Highscore to calculate the crystallinity degree Xc and I have the formula but I dont no the 2Theta of Ac and Aa to calculate Xc. Is it like polymers...

10 February 2021 6,305 5 View

About XRD details of pristine and doped RGO?

Hi Can anyone please help me know the XRD details of reduced graphene oxide, Nitrogen doped reduced graphene oxide, Sulphur doped reduced graphene oxide, Nitrogen and Sulphur co-doped reduced...

08 February 2021 3,033 3 View

What is the difference between Graphene Oxide and Expanded Graphite?

What are the main differences between Graphene Oxide and Expanded graphite, in terms of surface functionalities, conductivity, d-spacing and other features? Is the term expanded graphite...

06 February 2021 9,810 4 View

How to apply graphene oxide on an gold electrode?

Dear Fellows, now it is the time to push graphene applications further in terms of easy and low cost production surroundings. Thus I recently dived in the materia and I am facing tons of papers,...

02 February 2021 6,284 2 View

How to perform hydrogen underpotential in hydrophobic material?

I have a working electrode composed of deposited graphene material (confirmed from Raman).The graphene is porous and has deposited Pd nanoparticles. I am trying to perform hydrogen underpotential...

01 February 2021 3,199 1 View

What is the dispersion relation in polycrystalline graphene?

Hi, We all know the dispersion relation for an ideal graphene in hexagonal lattice. Since graphene is polycrystalline by nature, assuming a perfect graphene crystals with average size La, nm...

24 January 2021 4,747 2 View