Articles with "electronic vibrational" as a keyword



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Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations

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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… read more here.

Keywords: structural elastic; electronic vibrational; properties mrh2o4; elastic electronic ... See more keywords
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Characterization of the electronic and vibrational properties of ZnxCd1−xSySe1−y (y = 0.25, 0.75) mixed crystals by a first-principles method

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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… read more here.

Keywords: electronic vibrational; properties znxcd1; mixed crystals; znxcd1 xsyse1 ... See more keywords
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A combined theoretical and experimental investigation of the electronic and vibrational properties of red lead pigment

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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)… read more here.

Keywords: properties red; theoretical experimental; electronic vibrational; red lead ... See more keywords
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First-principles study the structural, electronic, vibrational and thermodynamic properties of Zr1−xHfxCoH3

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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… read more here.

Keywords: thermodynamic properties; zr1 xhfxcoh3; structural electronic; electronic vibrational ... See more keywords
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Composition effects on formation energies, electronic and vibrational properties of ZnCdS wurtzoid molecules: A DFT study

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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… read more here.

Keywords: effects formation; electronic vibrational; formation; formation energies ... See more keywords
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Effect of the bifunctionalization of aminomethylphosphonic acid on the structural, electronic, vibrational, thermodynamic and antioxidant activity: Microwave-assisted synthesis, Density Functional Theory studies and DPPH radical scavenging activity

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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… read more here.

Keywords: antioxidant activity; electronic vibrational; vibrational thermodynamic; dpph radical ... See more keywords
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Understanding the Pressure Effect on the Elastic, Electronic, Vibrational, and Bonding Properties of the CeScO3 Perovskite

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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... read more here.

Keywords: effect elastic; understanding pressure; electronic vibrational; vibrational bonding ... See more keywords
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Electronic and Vibrational Absorption Spectra of NH2 in Solid Ne

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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… read more here.

Keywords: electronic vibrational; spectra nh2; nh2 solid; absorption ... See more keywords
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Quantum coherence selective 2D Raman–2D electronic spectroscopy

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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… read more here.

Keywords: quantum coherence; vibrational electronic; electronic vibrational; spectroscopy ... See more keywords
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Tuning the electronic and vibrational properties of Sn2P2Se6 and Pb2P2S6 crystals and their metallization under high pressure.

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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… read more here.

Keywords: tuning electronic; electronic vibrational; band; band structures ... See more keywords
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Electronic, vibrational, and charge-transport properties of benzothienobenzothiophene–TCNQ co-crystals

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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… read more here.

Keywords: vibrational charge; transport properties; electronic vibrational; charge transport ... See more keywords