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Author: karl irikura
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51. Comment on The Reaction HCl+ + CF4 HCF4+ + Cl: Implications for the Heat of Formation of CF3+ (Ferguson et al., JCP 118, 2130, 2003)
Karl K Irikura
Prompted by the suggestion that entropy is important in gas-phase ion-molecule reactions, Ferguson et al. recently re-examined the reaction between HCl+ and CF4 (Ferguson et al., JCP 118, 2130, 2003). Both the rate of the reaction and the products f ...
52. How Good Are Force Fields for Gas-Phase Protonated Peptides?
Christopher Kinsinger, Karl K Irikura
With the increase in mass-spectrometry-based proteomics, many research projects depend on the chemistry of peptide fragmentation. Elucidating fragmentation mechanisms requires a thorough exploration of the potential energy surface. Conformational s ...
53. How Well Do DFT and MP2 Treat Intramolecular Hydrogen Bonding in Protonated Amino Acids?
John K Merle, Karl K Irikura
We have re-examined the amine-N to carbonyl-O proton transfer of protonated glycine using high-level coupled-cluster methods to resolve a discrepancy involving hydrogen-bonding interactions at different theoretical levels. While at the uncorrelated H ...