I would like to find references having the tight-binding model of bulk Nb with parameters fitted to some first-principle calculations. Thanks.
I would like to learn how to calculate the Chern number by following a paper in 2005 by Fukui et al., (JPSJ 74 1674). However, based on their arguments, their method seems to be used when all...
01 January 1970 6,889 1 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. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...
30 July 2024 9,824 2 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
Do You Believe VP Harris Would Show Empathy to Tech Companies in Her Administration as POTUS? I ask in light of the fact that, the ACP was not re-funded this round. So many and businesses need...
24 July 2024 4,732 3 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 performed mmpbsa of protein-protein complex simulation on gromacs. My binding free energy is +166781. This complex is stable when experimentally produced in wet lab. In index.ndx I grouped...
19 July 2024 4,120 5 View
I have conducted virtual screening using Schrödinger on a database of 17,000 molecules. Unfortunately, I cannot use the system with the Schrödinger license at the moment. I am trying to find a way...
18 July 2024 2,881 4 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
I have been running native page for FAM DNA substrate ( fluorescence samples) for protein DNA binding reaction. Binding is there but towards the end of the lane , I am loosing signals...
17 July 2024 6,213 4 View
Excess post-exercise oxygen consumption
16 July 2024 366 3 View