I want to know what changes i need to make for relaxing the structure for vibrational density of states and what is best way to proceed
Bonjour Farook,
J'ai transféré votre message à ma doctorante KHOULOUD, c'est elle qui a fait le calcul des propriétés vibrationnelles du germanène avec le VASP
Could you recommend some articles on Urban Transportation System optimization and Innovation?
13 August 2024 2,595 3 View
I am working on microalgae cultivation using waste water. The initial concentration of nutrients were less but the microalgae has achieved biomass growth of 2 g/L. The final concentration of...
08 August 2024 4,812 2 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View
Articles on" Gender disparities i leatherwork education"
07 August 2024 2,500 0 View
Hello. I am working on ROS production of two systems: system A is cerium oxide and hydrogen peroxide, system B is cerium oxide nanoparticle, hydrogen peroxide and potassium bromide. I did some...
04 August 2024 5,974 3 View
I want to Estimate surface heat fluxes using MyLake, but I don't have all the initial values in model parameters section and other sections,is there a way?
04 August 2024 1,537 1 View
If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...
03 August 2024 4,787 2 View
Why is the molecule's orientation with an electric field affect polarizability? Electrons are diffuse enough to be independent with respect to orientation and effect of electric field on...
03 August 2024 7,843 1 View
why don't d-orbitals split themselves because of themselves without the presence of ligands? Electrons are indistinguishable. Why wouldn't it be more correct that protons from a ligand split the...
03 August 2024 3,589 3 View
I'm guessing it's because the ligand experiences too much electron repulsion or proton repulsion from the chromium to insert them close to the 3d-orbitals which are close to the metal nucleus. Is...
03 August 2024 1,370 1 View
Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...
07 August 2024 486 5 View
I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...
07 August 2024 2,283 2 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
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
I have seen plenty of existing works on applied Reinforcement Learning (RL) policies for optimized scheduling in IoT networks including Q-learning, DQNs, and the newer ones including PPO for...
01 August 2024 8,754 2 View
I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.
29 July 2024 8,248 2 View
Hello everyone, I am try to understand the differences interaction between insoluble and soluble polymers in water with metal ions and how theit charge density (of metal ions) affect the interaction.
29 July 2024 6,350 3 View
DOS version.
29 July 2024 6,064 1 View
Here, I have attached the UPS graph. I'm trying to calculate the DOS/DOVS from the UPS.
29 July 2024 4,971 1 View