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 …

Jan 31, 2023 · My synthesized compound is 3,4-dihydropyrimidone derivative, which has 2 nitrogen in the ring. The $\\ce{NH}$ protons are not appearing in the H NMR spectrum and the solvent used was …

May 25, 2012 · 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 …

Feb 26, 2014 · 3 Suppose we found that the reaction of Red#3 with bleach is 1st order in hypochlorite. The observed rate constant (kobs k o b s) for one of the trials was measured to be 0.00400 s−1 …

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 …

In my inorganic chemistry class, we were introduced to computational chemistry. We are told to use B3LYP theory in the program, but we never actually learned any of the computation yet. Could anyone

Jul 11, 2013 · Both exergonic and exothermic reactions release energy, however, the energies released have different meanings as follows: Exothermic reaction Energy released is just called energy …

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 …