Aug 15, 2024 · 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 …

Oct 9, 2023 · 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 …

Sep 28, 2017 · 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 …

Aug 29, 2016 · 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' …

Feb 26, 2014 · 3 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 …

Jul 11, 2013 · Yes, all exergonic reactions are exothermic. Consider a reaction occurring spontaneously we know that energy would be released i.e. '$\ce {\Delta H}$ is negative' (since a reaction or process …

Dec 1, 2016 · Alternatively, if you are only interested in the frequencies, normal modes, and/or IR spectrum, you can edit the atomic masses in the .hess file after the run is completed and use the …

Nov 9, 2018 · I'm reading a procedure on size exclusion chromatography and it says that the first step is to equilibrate the column with buffer. What does this mean?

Apr 14, 2016 · I would like to perform a relaxed scan in Gaussian09 on my molecule using the modredundant optimization. Because I want to scan over two bond lengths simultaneously, I defined …

Jan 19, 2017 · Can anyone help me to run a geometry optimization and frequency calculation using B2PLYP-D3 functional including the DFT-D3 dispersion correction? I went through Gaussian …