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12:38 AM
-2
Q: How is Perchloric Acid (HClO4) a stable molecule?

Pasta ManI understand that chlorine only needs 1 electron to fill the 3p orbitals and make it stable, but how can it have 7 bonds to oxygen and still not fill the 3d orbitals? Does it have 2 lone pairs that I don't know about? Isn't it still missing 4 electrons to fill the 3d orbitals?

 
 
5 hours later…
5:17 AM
0
Q: Mapping of half-life decay for all elements/isotopes

VenomFangsIs there an open resource that helps illustrate all paths of decay for all isotopes (e.g. $\ce{^{99}Mo}$ decaying to $\ce{^\mathrm{99m}Tc})?$ I know the result state/transition map would be massive, but am curious if anyone knows if something exists in open domain. Bonus: In addition to the natur...

 
 
13 hours later…
6:16 PM
posted on January 12, 2022 by /u/unnamed_account_2k

Dear all, I recently completed an internship wherein I learnt how to use VASP for simulations pertaining to the band structure ,NMR,DOS of 2D materials. The problem :- My institute has a MedeA VASP (GUI) license so I can't use my own code and scripts for calculations. The MedeA vasp is shared so 20-30 people use the server (5-6) jobs are always in the que.This results in a rather large run

 
 
4 hours later…
10:27 PM
0
Q: How to move atom coordinates along a normal mode given the eigenvector?

Daniel KonstantinovskyI need to displace atoms along a complicated normal mode involving many atoms. I have the normal mode eigenvector, I just don't know how to turn the eigenvector into an algorithm to translate the actual points "along" the normal mode by a given distance for the normal coordinate. I can't find the...

 
11:01 PM
posted on January 12, 2022 by /u/imamorphist

Hi! I am an undergrad and am currently doing lab work under a materials chemistry professor. Still very new to computational chem, but I really want to learn and get into it as early as now. Our lab work is currently focused on gold nanoparticles and ligand exchanges, and most of the stuff people are doing in the lab are just synthesis and preps and TEM imaging and not much computation-related

 
11:20 PM
0
Q: Is there a way to set different special bonds for different atom groups in the same structure in LAMMPS?

PineappleI am running some simulations on a metal organic framework and I need to set different 1-4 coul and lj parameters for different components on my MOF. I need to set it to be 0 1 for the inorganic part and 0.833 0.5 for the organic part. The line I want in LAMMPS is "special bonds" but I'm not sure...

 

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