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6:55 AM
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Q: Why 1p orbital is not possible

BlacklistWhat makes 1p, 1d, and 1f orbitals impossible in an atom? My teacher said that the number of angular node will become -1 By the formula n-l-1= number of nodes

quantum-chemistry atoms
 
 
2 hours later…
r/comp_chem
r/comp_chem
9:22 AM
Computational Chemistry: Orca IR spectrum prediction vs experimental
posted on April 25, 2024 by /u/Honest_Document5776

Dear all, I am relatively new to orca, but have been reading non-stop for the past few days so I am slowly getting accustomed to it. My purpose for using orca is to simulate an IR spectrum and to compare it to an experimentally observed one. To begin, I simply wanted to simulate the spectrum of sodium carbonate in order to assess the accuracy of Orca and see if I grasped the tool correctly. A…

 
 
3 hours later…
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12:35 PM
-2
Q: Installing Metrohm Nova for Electrochemical Analysis on Mac via Parallels Desktop

AinniI am trying to install a software called Metrohm's Nova software (2.1.7 version) on my Mac to run electrochemical measurements for electrocatalysis work. This Nova software is primarily for Windows, so I am using Parallels Desktop to operate Windows-based applications on my Mac. But, I am encount...

software electrocatalysis
 
 
4 hours later…
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4:45 PM
0
Q: More potent caffeine analogs (In-silico study)

C418Is it possible to do a Structure Activity Relationship for caffeine given that it's structure is similar to that of adenosine? Maybe more potent analogues can be made using caffeine as lead compound? What could I do to conduct an in-silico study, say I make a new molecule (modified caffeine), in ...

biochemistry cheminformatics
 

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