I have exfolited graphene directly and wants to deconvoulate its 2D raman peak. Shall I use lorentzian function for it or can I use gaussian also.
Please comment me what to write or explain about scattering of graphene flake thickness. In my case flake thickness is about 1.5nm.
05 June 2018 4,674 0 View
05 June 2018 4,211 0 View
I have directly exfoliated graphene using gelatin. I dried powder and then calculated the molar absorption coefficient value as "0.04338mL mg-1 cm-1". As this value is very low. I don't know the...
01 February 2018 6,041 0 View
I have exfoliated graphene from graphite directly using surfactant (not GO method) But from XRD I am not able to differentiate between graphite and graphene. So how can I distinguish between them....
07 August 2016 9,628 16 View
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
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
The starting material is a finely ground powder. Some particles contain more graphene than others.
30 July 2024 3,978 2 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...
11 July 2024 2,498 1 View
I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...
08 July 2024 7,551 1 View
I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...
01 July 2024 4,192 3 View