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Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04397-2
Abstract: Solar-assisted water splitting using photoelectrochemical cells (PECs) is one of the promising ways for the production of hydrogen to store renewable energy. Semiconducting materials are used as a key factor which controls the overall energy…
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Keywords:
structural elastic;
electronic vibrational;
properties mrh2o4;
elastic electronic ... See more keywords
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Published in 2018 at "Journal of Materials Science"
DOI: 10.1007/s10853-018-2875-2
Abstract: AbstractFirst-principles calculations are launched to characterize the electronic, thermodynamic and vibrational properties of the ZnxCd1−xS0.25Se0.75 and ZnxCd1−xS0.75Se0.25 mixed crystals (x = 0.0, 0.25, 0.50, 0.75 and 1.0). The equilibrium lattice constants and bulk moduli are deduced for…
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Keywords:
electronic vibrational;
properties znxcd1;
mixed crystals;
znxcd1 xsyse1 ... See more keywords
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Published in 2020 at "Journal of Cultural Heritage"
DOI: 10.1016/j.culher.2020.04.014
Abstract: Abstract The electronic and vibrational properties of red lead pigment, the mixed valence lead oxide compound Pb3O4, known as minium, have been studied by means of first principle calculations based on Density Functional Theory (DFT)…
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Keywords:
properties red;
theoretical experimental;
electronic vibrational;
red lead ... See more keywords
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Published in 2018 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2018.08.130
Abstract: Abstract The structural, electronic, vibrational and thermodynamic properties of Zr1−xHfxCoH3 (x = 0.0, 0.2, 0.4, 0.5, 0.6, 0.8, 1.0) are investigated using first principles approach based on the virtual crystal approximation (VCA). The results indicate the series…
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Keywords:
thermodynamic properties;
zr1 xhfxcoh3;
structural electronic;
electronic vibrational ... See more keywords
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Published in 2020 at "Optik"
DOI: 10.1016/j.ijleo.2019.163674
Abstract: Abstract Reactions at the molecular and nanoscale for the formation of ZnCdS wurtzoids are calculated and compared to the experiment. The related electronic and vibrational properties that relate to the variation of the compound constituents…
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Keywords:
effects formation;
electronic vibrational;
formation;
formation energies ... See more keywords
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Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.131714
Abstract: Abstract We report here a practical and efficient synthesis of α-aminotrismethylphosphonic acid (ATMP) from (Aminomethyl)phosphonic acid (AMPA) under green conditions using microwave irradiation, via Irani-Moedritzer reaction. The ATMP was characterized by FT-IR, 1H NMR, 13C…
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Keywords:
antioxidant activity;
electronic vibrational;
vibrational thermodynamic;
dpph radical ... See more keywords
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Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c08641
Abstract: CeScO3 is a promising perovskite-type material that presents the characteristic to remain highly stable upon compression, contrary to other perovskite compounds that often undergo phase transformat...
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Keywords:
effect elastic;
understanding pressure;
electronic vibrational;
vibrational bonding ... See more keywords
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Published in 2019 at "ACS Omega"
DOI: 10.1021/acsomega.8b03344
Abstract: Irradiation of ammonia dispersed in solid neon near 4 K with tunable far-ultraviolet light from a synchrotron yielded amidogen, NH2, and imidogen, NH, radicals as products. The electronic absorption spectra of amidogen radicals in isotopic…
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Keywords:
electronic vibrational;
spectra nh2;
nh2 solid;
absorption ... See more keywords
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Published in 2017 at "Nature Communications"
DOI: 10.1038/ncomms14732
Abstract: Electronic and vibrational correlations report on the dynamics and structure of molecular species, yet revealing these correlations experimentally has proved extremely challenging. Here, we demonstrate a method that probes correlations between states within the vibrational…
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Keywords:
quantum coherence;
vibrational electronic;
electronic vibrational;
spectroscopy ... See more keywords
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Published in 2017 at "Dalton transactions"
DOI: 10.1039/c6dt03854a
Abstract: External stimuli enabling either a continuous tuning or an abrupt switching of the basic properties of materials that are utilized in various industrial appliances could significantly extend their range of use. The key characteristics of…
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Keywords:
tuning electronic;
electronic vibrational;
band;
band structures ... See more keywords
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Published in 2020 at "Materials Chemistry Frontiers"
DOI: 10.1039/d0qm00420k
Abstract: The electronic, vibrational, and charge-transport properties of a series of benzothieno-benzothiophene (BTBT)–FmTCNQ (m = 0, 2, 4) and diCnBTBT–FmTCNQ (n = 8, 12; m = 0, 4) donor–acceptor (DA) co-crystals have been investigated by means…
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Keywords:
vibrational charge;
transport properties;
electronic vibrational;
charge transport ... See more keywords