I am running some DFT calculations on several terpene gases including limonene. I want to know the bandgap energy of this gas in order to verify the correctness of my calculation
I am trying to make a Silver nanoparticle covered with FMN ligand. I tried docking using AutoDock but only a molecule can be docked on the nanoparticle but more than hundreds are required to cover...
08 October 2020 2,315 6 View
I was separately performing adsorption of terpene gas and methanol on transition metal oxide nanocluster using DFT. I observed a large difference in charge transfer between two gases and metal...
29 June 2020 2,125 2 View
I want to perform adsorption using DFT code but I can only create nanosheet like structure - supercells from primitive and use them to check their adsorbing selectivity towards certain gas. I...
06 June 2020 1,815 5 View
I am designing a gas molecule-limonene using Quantum ESPRESSO. In the input file for Quantum ESPRESSO, I have to define the choice of bravais lattice and cell dimension and cell parameters. But...
25 March 2020 9,366 4 View
I am working on a project regarding gas sensors using nanoparticles. Is there any software that I can use to computationally analyze the gas sensing abilities of different metals/materials?
04 February 2020 839 3 View
I am working on a project regarding the Terpene adsorbing capabilities of different metals/materials. I wasn't able to find adsorbing properties of any material specifically towards limonene. Can...
04 February 2020 6,176 3 View
Approximate concentrations are require in compared with the WHO permissible limts
11 August 2024 2,723 1 View
Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...
09 August 2024 5,444 7 View
I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...
08 August 2024 8,329 0 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.
07 August 2024 8,782 3 View
Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...
06 August 2024 4,953 0 View
Hello guys! Do you have experience running a Oaxaca-Blinder decomposition on R applying person weights. How do you suggest doing it? I have a variable PERWT which gives more information on how...
04 August 2024 6,033 0 View
I used humic acid at 0.044 g/kg soil in my pot experiment. But finally, I have to recommend kg/ha. Each pot's soil weight was 11 kg. What is the solution?
02 August 2024 7,186 6 View
Dear all! Oxygen vacancies do raise negatively the Fermi level by increasing the negative charge in the semiconductor crystal structure. In the case of n-type semiconductors, I wonder if this...
30 July 2024 8,339 2 View
Hi everyone, I'd like to better separate two close peaks coming from a bioconversion sample, I'm currently using a C18 KromaPhase 4,6mm Ø.I. SCHARLAU, particle size (µm): 10, pore size (Å): 100,...
30 July 2024 435 3 View