يعرض 1 - 10 نتائج من 11 نتيجة بحث عن '"Klaus Doll"', وقت الاستعلام: 0.65s تنقيح النتائج
  1. 1
    Temperature dependence of Raman spectra and first principles study of NiMn2O4 magnetic spinel oxide thin films. Application in efficient photocatalytic removal of RhB and MB dyes

    المؤلفون: Mosbah Amlouk, T. Larbi, Klaus Doll

    المصدر: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 216:117-124

    مصطلحات موضوعية: Phonon, Analytical chemistry, Oxide, 02 engineering and technology, engineering.material, 010402 general chemistry, 01 natural sciences, Analytical Chemistry, Condensed Matter::Materials Science, symbols.namesake, chemistry.chemical_compound, Physics::Chemical Physics, Thin film, Instrumentation, Spectroscopy, Chemistry, Spinel, Atmospheric temperature range, 021001 nanoscience & nanotechnology, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Hybrid functional, symbols, engineering, Density functional theory, 0210 nano-technology, Raman spectroscopy

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::82553744588c0969b566f1243c6e699dTest
    https://doi.org/10.1016/j.saa.2019.03.022Test


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  2. 2
    Structural stability and vibrational analysis of beryllium sulfide BeS from the bulk to the (n,0) nanotubes. An ab initio description

    المؤلفون: Mosbah Amlouk, Klaus Doll, T. Larbi, Khaled E. El-Kelany

    المصدر: Vibrational Spectroscopy. 97:24-32

    مصطلحات موضوعية: Nanotube, Materials science, Phonon, Ab initio, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Molecular physics, Beryllium sulfide, 0104 chemical sciences, Condensed Matter::Materials Science, chemistry.chemical_compound, chemistry, Molecular vibration, Monolayer, Physics::Atomic and Molecular Clusters, Density functional theory, Physics::Chemical Physics, 0210 nano-technology, Spectroscopy, Basis set

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::239fa89176a6035d9b9343d28f7161b1Test
    https://doi.org/10.1016/j.vibspec.2018.05.005Test


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  3. 3
    Structural, optical and vibrational properties of Cr2O3 with ferromagnetic and antiferromagnetic order: A combined experimental and density functional theory study

    المؤلفون: B. Ouni, T. Manoubi, Klaus Doll, A. Gantassi, Mosbah Amlouk, T. Larbi

    المصدر: Journal of Magnetism and Magnetic Materials. 444:16-22

    مصطلحات موضوعية: Materials science, Band gap, Analytical chemistry, 02 engineering and technology, Electronic structure, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, Hybrid functional, symbols.namesake, Nuclear magnetic resonance, symbols, Density functional theory, Crystallite, Thin film, 0210 nano-technology, Raman spectroscopy, Spectroscopy

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::1fc048a4a81da2cfce5a0351e70a04fbTest
    https://doi.org/10.1016/j.jmmm.2017.07.103Test


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  4. 4
    Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

    المؤلفون: Klaus Doll, Dragana Jordanov, Jelena Zagorac, Branko Matović, Dejan Zagorac

    المصدر: Inorganic Chemistry

    مصطلحات موضوعية: Structural phase, Ab initio, chemistry.chemical_element, Mineralogy, Barium sulfide, Barium, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Inorganic Chemistry, chemistry.chemical_compound, chemistry, Metastability, visual_art, visual_art.visual_art_medium, Physical chemistry, Ceramic, Physical and Theoretical Chemistry, 0210 nano-technology, Electronic properties

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ba6dcb377c6c1dec9a69c7fc87bbfc8Test
    https://doi.org/10.1021/acs.inorgchem.7b01617Test


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  5. 5
    Assessing the structural stability and vibration properties in beryllium selenide from the (3D) bulk, the (0D) molecule, the (2D) monolayer to the (1D) single walled nanotubes through ab initio simulations

    المؤلفون: I. Toumi, Mosbah Amlouk, Klaus Doll, T. Larbi

    المصدر: Surfaces and Interfaces. 24:101087

    مصطلحات موضوعية: Materials science, Davidson correction, Ab initio, General Physics and Astronomy, Multireference configuration interaction, 02 engineering and technology, Surfaces and Interfaces, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Molecular physics, 0104 chemical sciences, Surfaces, Coatings and Films, Hybrid functional, Excited state, Density functional theory, Physics::Chemical Physics, 0210 nano-technology, Ground state, Basis set

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::c939a6795945332ec76423bc4391b08dTest
    https://doi.org/10.1016/j.surfin.2021.101087Test


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  6. 6
    Ab initio molecular dynamics study of lithium diffusion in tetragonal Li7La3Zr2O12

    المؤلفون: Klaus Doll, Bohdan Andriyevsky, Timo Jacob

    المصدر: Materials Chemistry and Physics. 185:210-217

    مصطلحات موضوعية: Condensed Matter::Quantum Gases, Chemistry, Diffusion, Inorganic chemistry, Ab initio, Physics::Optics, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, 0104 chemical sciences, Ion, Crystal, Tetragonal crystal system, Molecular dynamics, Physics::Atomic and Molecular Clusters, Astrophysics::Solar and Stellar Astrophysics, Physical chemistry, General Materials Science, Density functional theory, Lithium, Physics::Atomic Physics, 0210 nano-technology

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::757889a84f46ba417f19c97a125bfd00Test
    https://doi.org/10.1016/j.matchemphys.2016.10.025Test


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  7. 7
    Density functional theory study of ferromagnetically and ferrimagnetically ordered spinel oxide Mn3O4. A quantum mechanical simulation of their IR and Raman spectra

    المؤلفون: T. Larbi, T. Manoubi, Klaus Doll

    المصدر: Journal of Alloys and Compounds. 688:692-698

    مصطلحات موضوعية: Infrared, Chemistry, Mechanical Engineering, Metals and Alloys, Analytical chemistry, Infrared spectroscopy, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, law.invention, Hybrid functional, Condensed Matter::Materials Science, symbols.namesake, Mechanics of Materials, law, Materials Chemistry, symbols, Density functional theory, Fourier transform infrared spectroscopy, 0210 nano-technology, Raman spectroscopy, Electron paramagnetic resonance, Spectroscopy

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::fabce1acb636a6882b1ebcbf396f0474Test
    https://doi.org/10.1016/j.jallcom.2016.07.041Test


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  8. 8
    First principles study of structural stability, electronic and related properties of (NH4)2SO4

    المؤلفون: Klaus Doll, Bohdan Andriyevsky, Martin Jansen

    المصدر: Journal of Physics and Chemistry of Solids. 71:357-363

    مصطلحات موضوعية: Ammonium sulfate, Chemistry, Thermodynamics, 02 engineering and technology, General Chemistry, Electronic structure, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Crystallography, chemistry.chemical_compound, Group (periodic table), Structural stability, Metastability, 0103 physical sciences, General Materials Science, Tensor, Polar space, 010306 general physics, 0210 nano-technology, Stiffness matrix

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::41d760437bc9107f402440a1dcdb1e4bTest
    https://doi.org/10.1016/j.jpcs.2009.12.090Test


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  9. 9
    Ab InitioStudy of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3Calcite

    المؤلفون: Fabien Pascale, F.J. Torres, Roberto Dovesi, Klaus Doll, Loredana Valenzano, Claudio M. Zicovich-Wilson

    المساهمون: Dipartimento di Chimica [Torino], Università degli studi di Torino (UNITO), Institut für Mathematische Physik (IMaPh), Technische Universität Braunschweig = Technical University of Braunschweig [Braunschweig], Cristallographie, Résonance Magnétique et Modélisations (CRM2), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Universidad Autonoma del Estado de Morelos (UAEM)

    المصدر: Zeitschrift für Physikalische Chemie
    Zeitschrift für Physikalische Chemie, Oldenbourg Verlag, 2006, 220 (7_2006), pp.893-912. ⟨10.1524/zpch.2006.220.7.893⟩

    مصطلحات موضوعية: Calcite, Basis (linear algebra), Chemistry, Ab initio, 02 engineering and technology, Dielectric, Vibrational spectrum, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Molecular physics, Mean difference, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Vibration, Crystal, Crystallography, chemistry.chemical_compound, Physical and Theoretical Chemistry, 0210 nano-technology

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a2c3b77e1fd15273192f58781ed477bTest
    https://doi.org/10.1524/zpch.2006.220.7.893Test


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  10. 10
    Electronic and transport properties of LiCoO2

    المؤلفون: Timo Jacob, Bohdan Andriyevsky, Klaus Doll

    المصدر: Physical chemistry chemical physics : PCCP. 16(42)

    مصطلحات موضوعية: Condensed matter physics, Magnetism, Chemistry, General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 7. Clean energy, 0104 chemical sciences, Ion, Hybrid functional, LITHIUM TRANSPORT, Crystal field theory, Volume expansion, Density functional theory, Physical and Theoretical Chemistry, 0210 nano-technology, Ground state

    الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93eceb94965f128d8bf31d0e6e4b3836Test
    https://pubmed.ncbi.nlm.nih.gov/25264622Test


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