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r/comp_chem
r/comp_chem
1:02 PM
Computational Chemistry: Bond scan with frequencies?
posted on March 12, 2023 by /u/Ljes1221

I’m using Gaussian 16 to look for a variational transition state, using the modredundant bond scan function. Does anyone know if there is a way to get Gaussian to automatically do a freq calculation at each individual step in the bond scan? Or if not, is there a way to save individual checkpoint files for each intermediate geometry? submitted by /u/Ljes1221 [link] [comm…

 
 
3 hours later…
r/comp_chem
r/comp_chem
4:00 PM
Computational Chemistry: How to assess molar fractions if the barierless hydrogen atom transfer takes place?
posted on March 12, 2023 by /u/farmaceutyka

Hello, Using with QM methods I work on the system presented in the picture below . I need to assess molar fractions of each species at pH=7.4 . Nonetheless, while thethe second deprotonation takes place from C3' group of the side ring, actually the system optimizes as depicted — namely, barierrless hydrogen atom transfer takes place between OH residue and -COOH of sugar. This got the conse…

 
 
1 hour later…
Feeds
Feeds
5:09 PM
0
Q: Why is the colour of [Ni(H2o)2(en)2]^+2 blue - purple and colour of [Ni(h2o)6] is green whereas the colour of [Ni(en)3]^+2 purple?

Mithun M RAccording to Crystal Field theory, complexes with stronger ligands must absorb light with higher frequency hence would emit corresponding complementary colour. But the above example goes against this statement. Any plausible explanation available?

inorganic-chemistry coordination-compounds color crystal-field-theory
-1
Q: Why do H and Li react so much diferently with a hydroxide?

SergeyI am sure I am asking a very basic question but before coming here, I have made multiple attempts to find an answer elsewhere. Or maybe I am simply asking the wrong question, in some sense. If someone could nudge me in the right direction, I would be infinitely grateful to them. Here is what I am...

physical-chemistry thermodynamics quantum-chemistry
 
 
1 hour later…
user1271772
user1271772
6:24 PM
0
A: Finding a career as a researcher without any PhD, work experience, and relevant academic degree

user1271772 "Is it possible for me to find a job as a researcher? If positive, where can I find it?" It's certainly possible for you to find a job as a researcher, so let's focus on the second question, which is where you can find such a job. Universities Your StackExchange profile provides links to five ...

MMSE answer mentioned here:
in Discussion between ZeroTheHero and user1271772, 35 mins ago, by user1271772
You said that the OP's "research interests are not well-aligned with industry research", but I disagree, because all of these employers are interested in quantum chemistry which involves relativistic effects if one wants good accuracy, or any accuracy at all, when dealing with molecules that have elements heavier than krypton, as I explained an hour before I first commented on your post:
 
 
5 hours later…
r/comp_chem
r/comp_chem
11:14 PM
Computational Chemistry: Is there any demand for comp chemists in industry sectors besides drug design? E.g. catalysis, or…
posted on March 12, 2023 by /u/DeputizedPenguin

Using machine learning to do QSAR seems to be all the rage in drug discovery right now. When I search for computational chemist jobs, that's all I'm finding (in industry). I'm interested in that sector, but I also want to make sure I'm casting a wide enough job search net. I can imagine how machine learning for QSPR would be equally valuable for other industry sectors like the o…

 

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