Peptide radical cations: gender determines dissociation chemistry. [PDF]
Mass Spectrom (Tokyo), 2013 Peptide radicals play a significant role in biology as well as mass spectrometry. They can be differentiated into two groups: conventional hydrogen-deficient radicals, e.g. M(+•) as in electron ionization, and much more rare hydrogen-abundant radicals, e.g. [M+2H](+•), as in electron capture/transfer dissociation.
A Zubarev R.
europepmc +8 more sources
Chemistry in Quantum Cavities: Exact Results, the Impact of Thermal Velocities and Modified Dissociation [PDF]
arXiv, 2020 In recent years tremendous progress in the field of light-matter interactions has unveiled that strong coupling to the modes of an optical cavity can alter chemistry even at room temperature. Despite these impressive advances, many fundamental questions of chemistry in cavities remain unanswered.
Dominik Sidler +3 more
arxiv +12 more sources
Dissociation chemistry of hydrogen halides in water [PDF]
The Journal of Chemical Physics, 2004 To understand the mechanism of aqueous acid dissociation, which plays a fundamental role in aqueous chemistry, the ionic dissociation of HX acids (X=F, Cl, Br, and I) in water clusters up to hexamer is examined using density functional theory and Møller–Plesset second-order perturbation methods (MP2).
Srinivas Odde +4 more
semanticscholar +6 more sources
Cosmic ray dissociation of molecular hydrogen and dense cloud chemistry [PDF]
2020RNAAS...4...78S, 2020 Dissociation of molecular hydrogen by secondary electrons produced by cosmic ray or X-ray ionization plays a crucial role in the chemistry of the densest part of molecular clouds. Here we study the effect of the mean kinetic energy of secondary electrons on this process.
Gargi Shaw +2 more
arxiv +8 more sources
Protonated α-N-Acetyl Galactose Glycopeptide Dissociation Chemistry [PDF]
Journal of the American Society for Mass Spectrometry, 2022 International ...
Jordan M. Rabus +5 more
semanticscholar +4 more sources
Electron Attachment to 5-Fluorouracil: The Role of Hydrogen Fluoride in Dissociation Chemistry. [PDF]
Int J Mol Sci, 2022 We investigate dissociative electron attachment to 5-fluorouracil (5-FU) employing a crossed electron-molecular beam experiment and quantum chemical calculations. Upon the formation of the 5-FU− anion, 12 different fragmentation products are observed, the most probable dissociation channel being H loss.
Arthur-Baidoo E +5 more
europepmc +5 more sources
Dissociation Chemistry of Hydrogen-Deficient Radical Peptide Anions [PDF]
Journal of the American Society for Mass Spectrometry, 2011 The fragmentation chemistry of anionic deprotonated hydrogen-deficient radical peptides is investigated. Homolytic photodissociation of carbon-iodine bonds with 266 nm light is used to generate the radical species, which are subsequently subjected to collisional activation to induce further dissociation.
Benjamin Moore +6 more
semanticscholar +5 more sources
Determination of the Dissociation Constants (pKa) of Eight Amines of Importance in Carbon Capture: Computational Chemistry Calculations, and Artificial Neural Network Models [PDF]
Liquids, 2023 This work focuses on determining the dissociation constants (pKa) of eight amines, namely, 3-(Diethylamino) propylamine, 1,3-Diaminopentane, 3-Butoxypropylamine, 2-(Methylamino) ethanol, Bis(2-methoxyethyl) amine, α-Methylbenzylamine, 2-Aminoheptane, and
Venkata Sai Priyatham Varma Alluri +2 more
doaj +2 more sources
Cavity-modified unimolecular dissociation reactions via intramolecular vibrational energy redistribution [PDF]
arXiv, 2021 While the emerging field of vibrational polariton chemistry has the potential to overcome traditional limitations of synthetic chemistry, the underlying mechanism is not yet well understood. Here, we explore how the dynamics of unimolecular dissociation reactions that are rate-limited by intramolecular vibrational energy redistribution (IVR) can be ...
Derek S. Wang +3 more
arxiv +3 more sources
On basis set optimisation in quantum chemistry [PDF]
ESAIM: Proceedings and Surveys, 2023 In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-state one-body density matrix of the system and the other based on the ...
Cancès Eric +3 more
doaj +2 more sources