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  • Output of a Diffractometer - Chemistry Stack Exchange
    The crystal on the pin (or the loop) of the goniometer head, the diffraction experiment is the gradual movement around multiple axes (or circles) to access a reasonably large portion of the reciprocal space around the crystal One of the more frequent setups is a 4-circle diffractometer (credit UPenn) With the crystal symbolized by the cube in the center you have circles $\phi$, $\omega$, $2
  • Can we run PBEh-3c in Gaussian? - Chemistry Stack Exchange
    Can someone help with with setting up a calculation to run the new composite scheme PBEh-3c in Gaussian? The code has been implemented in Turbomole and ORCA and it's pretty easy to run it there
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    This run was meant to be a sort of mock-forensics experiment There is DNA from the "crime scene", "suspect 1", and "suspect 2" There are 3 samples from each, one is untreated, one is digested with EcoRV, and one is digested with PstI
  • nmr spectroscopy - Qualitative explanation of how COSY works . . .
    2D experiments are measured much in the same way, except instead of running the pulse sequence once, we run it multiple times, changing some variable and collecting all of the data into one set which will later become the 2D spectrum [*] The standard COSY experiment is one of the simplest 2D experiments to understand
  • What causes the DNA fragments to stop moving in gel electrophoresis?
    Also today it is quite common to have the DNA stain already in the gel while the electrophoresis is running (instead of adding a staining solution at the end of the run) This allows to follow the DNA run in "real time"
  • Convergence issue in Gaussian - Chemistry Stack Exchange
    Just few suggestions for finding a stationary point You can add some additional angular flexibility into the basis by changing it to, say, 6-31G(2df,p) or even switch to more modern Ahlrichs' def2 bases (Def2SVP to start from) Besides, you'd better use UltraFine integration grid and tight optimization criteria and do geometry optimization and frequency calculation in a single run: Opt=Tight
  • nmr spectroscopy - Chemistry Stack Exchange
    This is the basis of (for example) the $\ce {D2O}$ shake test, and is also the reason why peptide protein NMR is commonly run using $90\%~\ce {H2O} 10\%~\ce {D2O}$ as a solvent (or else the NH peaks would be unobservable) What causes them to disappear from the spectrum?
  • How to construct a QST2 input file for Gaussian16 for multiple . . .
    How to construct a QST2 input file for Gaussian16 for multiple reactants and products? Ask Question Asked 8 years, 3 months ago Modified 8 years, 3 months ago Viewed 8k times
  • Ultrasonic bath operation time - Chemistry Stack Exchange
    My colleague told me that if I'm not giving a rest to the bath after every 90 min run, then the ultrasonic generator will be broken very soon So, in general, how much time should be between the runs? Can external chilling enhance the safe treatment duration? It is a 3 liter, 100 W, 40 kHz Finnsonic bath with a heater
  • kinetics - Calculation of the specific rate constant (k) - Chemistry . . .
    Suppose we found that the reaction of Red#3 with bleach is 1st order in hypochlorite The observed rate constant ($k_\mathrm {obs}$) for one of the trials was measured to be $\pu {0 00400 s^ {-1}}$ If the concentration of hypochlorite was fixed at $\pu {0 134 M}$, calculate the specific rate constant ($k$) for that trial





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