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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)
Published: Date unknown
Author: Karl K Irikura
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831912

52. How Good Are Force Fields for Gas-Phase Protonated Peptides?
Published: Date unknown
Authors: Christopher Kinsinger, Karl K Irikura
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831980

53. How Well Do DFT and MP2 Treat Intramolecular Hydrogen Bonding in Protonated Amino Acids?
Published: Date unknown
Authors: John K Merle, Karl K Irikura
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831996



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