i want to do DFT calculations for a triple cation mixed crystal. Can somebody help me in this regard?
I want to perform DFT calculations for a triple cation mixed crystal. Which software is preferable and free?
28 June 2024 5,255 2 View
How MOFs like MIL 101 (Cr), ZIF, and UiO 66 be incorporated on metals via spin, spray, or electrochemically? Is any particular literature available?
27 March 2024 5,128 2 View
Title: Low Copper Recovery and Non-linear Graph in ICP-MS Analysis: Seeking Explanations Description: We are encountering challenges in our ICP-MS analysis, specifically in the recovery of copper...
11 March 2024 6,527 4 View
Join us for the NetSim Webinar on Jan 11, 2024, at 15:30 IST, focusing on vehicular ad hoc networks with NetSim & SUMO co-simulation. Learn about advanced techniques and applications in...
07 January 2024 1,602 1 View
I have digitized single channel eeg signal from online database, I want to use the eeg signal to check my eeg acquisition circuit. i.e. I want to design a eeg simulator circuit that would create...
19 July 2023 2,291 2 View
Asked 1 minute ago I am trying to use EEG data from GigadB repository. The data is archived and compressed in tar.gz file. The data is in .mat format: memory size of compressed file is around 226...
31 March 2023 8,114 1 View
Answer this question.
20 February 2023 7,142 0 View
Explanation needed to study the nature of interaction among the components.
26 May 2021 6,585 2 View
What is the effective procedure to coat Zn over stainless steel via electrodeposition? Is it effective against long term corrosion protection?
09 March 2021 278 8 View
I understand that the presence of pi-conjugation in coordinating ligands traps the incoming electron and participates in redox event and interferes with the metal-redox. The question is, would the...
03 March 2021 3,545 4 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
During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...
06 August 2024 726 3 View
What information we can get from PXRD analysis other than from SCXRD analysis of a crystal ?
30 July 2024 6,261 4 View
How to apply magnetic field parallel to b axis of any crystal
29 July 2024 4,083 2 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I want to study the thermal properties of a mixed system which is constructed by virtual crystal approximation in VASP. When I try to run the ab initio Molecular Dynamics of this system in VASP, I...
19 July 2024 6,569 3 View
I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...
18 July 2024 1,794 2 View
Let's say I rotate a hexagonal crystal using Euler angles (φ1, φ2, φ3); and rotate another similar crystal using Euler angles (ψ1, ψ2, ψ3). What would be the angular difference between the final...
17 July 2024 5,582 1 View