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2:23 AM

unfreeze thaw

3:04 AM

Computational Chemistry: Do anybody know how to fix this for quantum espresso here using command of Linux as result is not…

posted on March 25, 2023 by /u/Ok-Gift-8042

submitted by /u/Ok-Gift-8042 [link] [comments]

9 hours later…

r/comp_chem

12:07 PM

Computational Chemistry: QM/MM in condensed phase with FEP/MC Sampling

posted on March 25, 2023 by /u/chemistry-gal

Hello! I'm a new student in the comp area and I'm hoping to perform QM/MM calculations with Free energy of perturbation coupled with Monte Carlo sampling to measure solvent effects on organic reactions but have some very fundamental questions. I know the QM region would be the reaction itself, so my reactants would be the only ones that would be evaluated with QM while the solvent would…

1 hour later…

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1:13 PM

Q: Why is anhydrous trans-Bis(glycinato)copper(II) more stable than it's cis isomer?

As is shown in Ref.1, the trans isomer is much more stable, at least at molecular level. Based on the crystal structural data from Ref.2 and atomic radii of O and N from wikipedia and some little calculation, it seems that steric effects can be neglected. What else factors can contribute to this...

2 hours later…

r/comp_chem

3:07 PM

Computational Chemistry: Gaussian: Homolytic Bond Cleavage

posted on March 25, 2023 by /u/Routine_Dealer145

Hey everybody! I would like to simulate a homolytic bond cleavage (formation of two radicals) in Gaussian. Since I'm not just interested in the thermodynamics of the reaction but also its kinetics, I require transition state energies. I need to know how the energy changes over distance. Is it possible to do a bond length scan in this scenario? How does this work in practice? How do I accou…

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