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Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice
10.1039/C8CP01175C 2018-04-11 In dense interstellar environments, Polycyclic Aromatic Hydrocarbons (PAHs) are likely to condense onto or integrate into water ice mantles covering dust grains. Understanding the role of ice in the photo-induced processes involving adsorbed PAHs is therefore... |
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Vibrational Satellites of C2S, C3S, and C4S: Microwave Spectral Taxonomy as a Stepping Stone to the Millimeter-Wave Band
10.1039/C8CP01102H 2018-04-11 We present a microwave spectral taxonomy study of several hydrocarbon/CS2 discharge mixtures in which more than 60 distinct chemical species, their more abundant isotopic species, and/or their vibrationally excited states were detected using chirped-pulse and... |
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A Computational Exploration on CO2 Reduction via CO Dimerization on Mixed-Valence Copper Oxide Surface
10.1039/C8CP00592C 2018-04-11 The catalytic role of Cu ions in the CO2 reduction on oxide-derived Cu has been elusive. In the presence of oxygen vacancy, the CO••CO dimerization is predicted to be thermodynamically favorable with an accessible barrier on Cu4O3(202). The material mixed val... |
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Phonons, Phase Transitions and Thermal Expansion in LiAlO2: An ab-initio Density Functional Study
10.1039/C8CP01474D 2018-04-11 We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The electronic band structure as well as phonon spectra are calculated for various pha... |
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Products and mechanism of the OH-initiated photo-oxidation of perfluoro ethyl vinyl ether, C2F5OCFCF2
10.1039/C8CP01392F 2018-04-11 The OH-initiated photo-oxidation of perfluoro ethyl vinyl ether (C2F5OCFCF2, PEVE) in air (298 K, 50 and 750 Torr total pressure) was studied in a photochemical reactor using in situ detection of PEVE and its products by Fourier transform IR absorption spectr... |
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Electron-stimulated reactions in nanoscale water films adsorbed on α-Al2O3(0001)
10.1039/C8CP01284A 2018-04-11 The radiation-induced decomposition and desorption of nanoscale amorphous solid water (D2O) films adsorbed on an α-Al2O3(0001) surface was studied at low temperature in ultrahigh vacuum using temperature programmed desorption (TPD) and electron stimulated des... |
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Time-Resolved Spectroscopy of the Ensembled Photoluminescence of Nitrogen- and Boron/Nitrogen-Doped Carbon Dots
10.1039/C8CP01619D 2018-04-11 Carbon dots (CDs) have potential applications in various fields such as energy, catalysis, and bioimaging due to their strong and tuneable photoluminescence (PL), low toxicity, and robust chemical inertness. Although several PL mechanisms have been proposed, ... |
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Magnetization relaxation in the single-ion magnet DySc2N@C80: quantum tunneling, magnetic dilution, and unconventional temperature dependence
10.1039/C8CP01608A 2018-04-10 Relaxation of magnetization in endohedral metallofullerenes DySc2N@C80 is studied at different temperatures, in different magnetic fields, and in different molecular arrangements. Magnetization behavior and relaxation are analyzed for powder sample, and for D... |
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Stereodynamic insight of the thermal history effect on poly(vinyl chloride) calorimetric sub-glass and glass transitions as fragile glass model
10.1039/C8CP00755A 2018-04-10 The dynamic thermal history impact of poly(vinyl chloride) (PVC) has been explored in a wide range of pre-cooling rates, from 1 to 30 oC.min-1. A first macroscopic insight of the dynamic thermal history influence has been highlighted through a decrease of the... |
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Liquid Worm-like and Proto-Micelles: Water Solubilization in Amphiphile-Oil Solutions
10.1039/C8CP00600H 2018-04-10 Noncovalent interactions determine the structure-property relationship of materials. Self-assembly originated from weak noncovalent interactions represent a broad variety of solution-based transformations spanning micellization and crystallization, which, nev... |