Molecular Hydrogen as a Proton Donor in H—H···F Hydrogen Bonds—BF4 −···(H2) n Clusters
Sign Up to like & getrecommendations! Published in 2025 at "Chemphyschem"
DOI: 10.1002/cphc.202500243
Abstract: The MP2/6‐311++G(d,p) calculations are performed to analyze geometric, energetic, and topological parameters of BF4 −···(H2) n clusters (n up to 8). These analyses are supported by the Natural Bond Orbitals method and the Quantum Theory… read more here.
Keywords: proton donor; bf4 clusters; hydrogen bonds; hydrogen proton ... See more keywords
Prospects of molecular hydrogen in cancer prevention and treatment
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Cancer Research and Clinical Oncology"
DOI: 10.1007/s00432-024-05685-7
Abstract: Gas signaling molecules, including carbon monoxide (CO), nitric oxide (NO), and hydrogen sulfide (H2S), have been shown to have cancer therapeutic potential, pointing to a new direction for cancer treatment. In recent years, a series… read more here.
Keywords: prospects molecular; cancer; treatment; molecular hydrogen ... See more keywords
Molecular hydrogen suppresses Porphyromonas gingivalis lipopolysaccharide-induced increases in interleukin-1 alpha and interleukin-6 secretion in human gingival cells.
Sign Up to like & getrecommendations! Published in 2021 at "Molecular and cellular biochemistry"
DOI: 10.1007/s11010-021-04262-7
Abstract: Periodontitis is defined as a multifactorial polymicrobial infection accompanied by inflammatory reactions. Porphyromonas gingivalis (Pg) is known as a major pathogen in the initiation and progression of periodontitis, and a major virulence factor is Pg… read more here.
Keywords: interleukin alpha; molecular hydrogen; secretion; porphyromonas gingivalis ... See more keywords
Ionization of molecular hydrogen and stripping of oxygen atoms and ions in collisions of Oq++H2 (q=0–8): Data for secondary electron production from ion precipitation at Jupiter
Sign Up to like & getrecommendations! Published in 2017 at "Atomic Data and Nuclear Data Tables"
DOI: 10.1016/j.adt.2016.04.003
Abstract: Abstract Energetic oxygen and sulfur ion precipitation into the atmosphere of Jupiter is thought to produce an X-ray aurora as well as to contribute to ionization, heating, and dissociation of the molecules of the atmosphere.… read more here.
Keywords: molecular hydrogen; production; ion precipitation; ionization ... See more keywords
Complete collision data set for electrons scattering on molecular hydrogen and its isotopologues: I. Fully vibrationally-resolved electronic excitation of H2(X1Σg+)
Sign Up to like & getrecommendations! Published in 2021 at "Atomic Data and Nuclear Data Tables"
DOI: 10.1016/j.adt.2020.101361
Abstract: Abstract We present a comprehensive set of vibrationally-resolved cross sections for electron-impact electronic excitation of molecular hydrogen suitable for implementation in collisional-radiative models. The adiabatic-nuclei molecular convergent close-coupling method is used to calculate cross sections… read more here.
Keywords: molecular hydrogen; electronic excitation; vibrationally resolved; excitation ... See more keywords
Thermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.11.043
Abstract: Abstract The solid molecular hydrogen under hydrostatic pressure varying from 0 up to 2.2 GPa at low temperatures is studied by path-integral Monte Carlo simulations in the isothermal-isobaric ensemble. The quantum contribution to the vibrational energy… read more here.
Keywords: molecular hydrogen; integral monte; monte carlo; carlo simulations ... See more keywords
Photoelectrochemical activity of CdS/Ag/TiO2 nanorod composites: Degradation of nitrobenzene coupled with the concomitant production of molecular hydrogen
Sign Up to like & getrecommendations! Published in 2019 at "Electrochimica Acta"
DOI: 10.1016/j.electacta.2019.135124
Abstract: Abstract TiO2 nanorods decorated with CdS and Ag0 were prepared and anchored on to a fluorine doped tin oxide (FTO) electrode in order to investigate the photoelectrochemical (PEC) oxidation of nitrobenzene coupled with simultaneous reduction… read more here.
Keywords: nitrobenzene coupled; molecular hydrogen; production; hydrogen ... See more keywords
Gas production in the radiolysis of Poly(dimethysiloxanes)
Sign Up to like & getrecommendations! Published in 2018 at "Radiation Physics and Chemistry"
DOI: 10.1016/j.radphyschem.2017.01.027
Abstract: Abstract A variety of small poly(dimethyl siloxanes) were irradiated with γ-rays followed by the determination of the production of methane and molecular hydrogen and characterization of spectroscopic changes in the medium. The yields of methane… read more here.
Keywords: molecular hydrogen; production; gas production; radiolysis poly ... See more keywords
Adsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Surface Science"
DOI: 10.1016/j.susc.2016.10.001
Abstract: Abstract Molybdenum carbides are increasingly used in heterogeneously catalyzed hydrogenation reactions, which imply the adsorption and dissociation of molecular hydrogen. Here a systematic density functional theory based study, including or excluding dispersion terms, concerning the… read more here.
Keywords: adsorption dissociation; molecular hydrogen; moc 001; dissociation ... See more keywords
Iridium-Catalyzed Hydroiodination and Formal Hydroamination of Olefins with N-Iodo Reagents and Molecular Hydrogen: An Umpolung Strategy.
Sign Up to like & getrecommendations! Published in 2022 at "Organic letters"
DOI: 10.1021/acs.orglett.2c00392
Abstract: We herein report a convenient method to convert olefins to organic iodides and amines using an Ir/ZhaoPhos catalyst, molecular hydrogen, and an electrophilic iodine(I) reagent. High yields and regioselectivities were obtained under mild conditions. In… read more here.
Keywords: hydrogen; iridium catalyzed; hydroiodination formal; molecular hydrogen ... See more keywords
Understanding high pressure molecular hydrogen with a hierarchical machine-learned potential
Sign Up to like & getrecommendations! Published in 2020 at "Nature Communications"
DOI: 10.1038/s41467-020-18788-9
Abstract: The hydrogen phase diagram has several unusual features which are well reproduced by density functional calculations. Unfortunately, these calculations do not provide good physical insights into why those features occur. Here, we present a fast… read more here.
Keywords: phase; molecular hydrogen; understanding high; high pressure ... See more keywords