5 Questions 13 Answers 0 Followers
Questions related from Patrick Batoon
I'm looking to carry out conformational searches of flexible small molecules in the gas phase that I would eventually like to put through quantum chemical calculations. I used to be able to do...
01 January 2018 1,627 2 View
I have a series of computed IR spectra for a variety of gas-phase conformations of a molecule (calculated through Gaussian) in addition to the experimental spectra obtained using IRMPD-MS...
03 March 2016 7,652 3 View
Attached is an image of two molecules for which I would like to carry PES calculations- as a proton is migrated from one molecule to the other. I've been trying the attached input in Gaussian09...
02 February 2016 9,993 5 View
I've noticed that some IRMPD spectroscopy papers (particularly gas-phase biomolecules) have computational data that were carried out at 300K instead of the standard 298.15K. Why is that? *Some...
11 November 2015 3,308 1 View
I have a series of N-acetylated peptides in the form of Ac-AnK-OH, where n = 2-6. They are of decent purity ~80% but still have some residual TFA and smaller contaminants that make it difficult...
03 March 2015 3,814 7 View