« first day (1363 days earlier)      last day (44 days later) » 

r/comp_chem
r/comp_chem
5:44 AM
Computational Chemistry: Those of you who did ML related projects for your PhD, where are you now?
posted on March 27, 2024 by /u/1995lesaber

I got an admission offer for PhD program in Canada, talked to potential supervisor already. The project will be heavily related to ML. I have 0 programming experience so there will be a steep learning curve. Now I wonder what are the career options after the PhD. Not planning to stay in academia. Can I work in tech? Thank you all in advance! submitted by /u/1995lesaber [lin…

 
 
6 hours later…
r/comp_chem
r/comp_chem
12:11 PM
Computational Chemistry: RMS meaning
posted on March 27, 2024 by /u/Worldly-Candy-6295

Hi everyone, Could someone explain what RMS (with Amber) means? I’ve come across it several times and can’t figure it out. Thanks! submitted by /u/Worldly-Candy-6295 [link] [comments]

 
 
2 hours later…
Feeds
Feeds
1:49 PM
0
Q: How does orbital ordering in Qiskit Nature work?

QuantumCoderWhen I define a molecule with qiskit's PyscfDriver, it has a certain number of (spatial) orbitals. In this example, I define a NaH molecule and get an object with 10 spatial orbitals. I would like to reduce this number by reducing some orbitals from the active space. I intend to the FreezeCoreTr...

python chemistry qiskit
 
 
7 hours later…
Feeds
Feeds
9:05 PM
0
Q: Why atomic isotopes cause a different melting/boiling point?

NooraDifferent experiments show that replacing atoms with isotopes can change intermolecular forces. For example, heavy water has a higher melting point than normal water, and D2 has a higher boiling point than H2. But the trend is not always "the heavier the higher", as C13-methanol and ethanol, have a

physical-chemistry quantum-chemistry
 
 
2 hours later…
r/comp_chem
r/comp_chem
10:47 PM
Computational Chemistry: What is stability energy? How is it different from ∆G? (I use VASP)
posted on March 27, 2024 by /u/vante17

In VASP they give out TOTEN in the OUTCAR output file after a basic SCF job. I understand conceptually that the lower this energy the more stable the structure. Is this the same as stability energy? Is this the ∆G? I am confused because many papers make distinction between the two and I don't know which is being referred to submitted by /u/vante17 [link] [comments]

 

« first day (1363 days earlier)      last day (44 days later) »