Works matching DE "ELECTRONIC structure"
Results: 5000
Calculation of <sup>13</sup>C NMR Shifts of Atoms Directly Bound to Platinum.
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- Russian Journal of General Chemistry, 2024, v. 94, n. 12, p. 3303, doi. 10.1134/S1070363224120211
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Role of Hartree–Fock exchange in spontaneous proton transfer reactions.
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- Journal of Chemical Sciences, 2025, v. 137, n. 1, p. 1, doi. 10.1007/s12039-024-02335-w
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Understanding the fundamentals of TiO<sub>2</sub> surfaces. Part I. The influence of defect states on the correlation between crystallographic structure, electronic structure and physical properties of single-crystal surfaces.
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- Surface Engineering, 2022, v. 38, n. 2, p. 91, doi. 10.1080/02670844.2022.2063482
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Molecular Modeling and Spectroscopic Investigation of Tyramine and Its Monohydrate Cluster: A DFT Approach.
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- Macromolecular Symposia, 2024, v. 413, n. 2, p. 1, doi. 10.1002/masy.202300166
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Electronic System Design for a Bespoke Sports Training Equipment.
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- Macromolecular Symposia, 2023, v. 411, n. 1, p. 1, doi. 10.1002/masy.202200176
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Electronic Properties of Cu-Pd Ordered Alloys.
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- Macromolecular Symposia, 2015, v. 357, n. 1, p. 61, doi. 10.1002/masy.201400188
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Computational analysis of the X<sub>2</sub>H<sub>3</sub>I (X=Ca or Sr) compounds for hydrogen storage: A DFT approach.
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- Optical & Quantum Electronics, 2024, v. 56, n. 10, p. 1, doi. 10.1007/s11082-024-07577-z
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Study of electronic structure and optical properties of Sn<sub>0.9375</sub>TM<sub>0.0625</sub>O<sub>2</sub> (TM=Mo, Ru, Rh, Pd, Ag) based on the first-principles.
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- Optical & Quantum Electronics, 2024, v. 56, n. 9, p. 1, doi. 10.1007/s11082-024-07403-6
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Structural stability, induced magnetism and half-metallic band gaps in Cr-substituted GaSb: novel prediction via semi-local potential.
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- Optical & Quantum Electronics, 2024, v. 56, n. 9, p. 1, doi. 10.1007/s11082-024-07316-4
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Electronic structure, mechanical, phonon, magnetic, and transport analysis of newly inorganic halide double perovskite semiconductors Rb<sub>2</sub>GeMnX<sub>6</sub> (X = Cl, Br) from first-principles DFT calculations.
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- Optical & Quantum Electronics, 2024, v. 56, n. 7, p. 1, doi. 10.1007/s11082-024-07083-2
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Study of physical properties of Cs<sub>2</sub>TlGaX<sub>6</sub> (X = Cl, Br) halide perovskites via HSE-06 hybrid technique for high efficiency solar cells.
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- Optical & Quantum Electronics, 2024, v. 56, n. 7, p. 1, doi. 10.1007/s11082-024-07038-7
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- Article
First-principles study of the electronic structure, optical, thermodynamic, and thermoelectric nature in MgACu<sub>3</sub>Se<sub>4</sub> (A = Sc, Y) semiconductors.
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- Optical & Quantum Electronics, 2024, v. 56, n. 4, p. 1, doi. 10.1007/s11082-023-06264-9
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Optical properties and electronic structure of half-Heusler GdNiSb alloy: Experiment and first-principles calculations.
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- Optical & Quantum Electronics, 2024, v. 56, n. 4, p. 1, doi. 10.1007/s11082-023-06219-0
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The electronic structure, electronic charge density, optical and thermoelectric properties of Mo and Rh based triple perovskite semiconductors Ba<sub>3</sub>CaNb<sub>2</sub>O<sub>9</sub> for low-cost energy technologies.
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- Optical & Quantum Electronics, 2024, v. 56, n. 3, p. 1, doi. 10.1007/s11082-023-06181-x
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Spectroscopic, Hartree–Fock and DFT study of the molecular structure and electronic properties of functionalized chitosan and chitosan-graphene oxide for electronic applications.
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- Optical & Quantum Electronics, 2024, v. 56, n. 3, p. 1, doi. 10.1007/s11082-023-05978-0
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High pressure studies of sc based ternary system: a DFT study.
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- Optical & Quantum Electronics, 2023, v. 55, n. 14, p. 1, doi. 10.1007/s11082-023-05505-1
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Theoretical investigations of the electronic structure, spectroscopic (IR, Raman and UV–Vis), optoelectronic, thermodynamic and nonlinear optical properties of chromophores of 2-styrylquinoline and 2-(3-nitrostyryl)quinoline.
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- Optical & Quantum Electronics, 2023, v. 55, n. 14, p. 1, doi. 10.1007/s11082-023-05495-0
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Investigation of the structural properties and the magneto-electronic performances in new Ba<sub>1−x</sub>Cr<sub>x</sub>S materials.
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- Optical & Quantum Electronics, 2022, v. 54, n. 11, p. 1, doi. 10.1007/s11082-022-04112-w
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Electronic structure analysis of a-Si: H p-i<sub>1</sub>-i<sub>2</sub>-n solar cells using ellipsometry spectroscopy.
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- Optical & Quantum Electronics, 2022, v. 54, n. 11, p. 1, doi. 10.1007/s11082-022-04044-5
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Computational determination of the electronic structure, optoelectronics, thermodynamics and nonlinear optical properties of undoped and doped pentacene and tetracene.
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- Optical & Quantum Electronics, 2022, v. 54, n. 9, p. 1, doi. 10.1007/s11082-022-03963-7
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The electronic structure of graphene like C<sub>20</sub>H<sub>10</sub>CdN<sub>6</sub>O<sub>8.5</sub> metal–organic nanotube (MONT) based on FP-LAPW: for optoelectronic and thermoelectric devices.
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- Optical & Quantum Electronics, 2022, v. 54, n. 7, p. 1, doi. 10.1007/s11082-022-03848-9
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Optical, electronic structure, magnetic, NMR and hyperfine field properties of BiMPO<sub>5</sub> and BiM<sub>2</sub>PO<sub>6</sub> compounds (M=Ni, Co, Mn, Cu): a comparative DFT study.
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- Optical & Quantum Electronics, 2022, v. 54, n. 6, p. 1, doi. 10.1007/s11082-022-03741-5
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Electronic structure and magnetization of Zn<sub>1-x</sub>Co<sub>x</sub>O ternary alloys with zinc-blende, rocksalt and wurtzite phases.
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- Optical & Quantum Electronics, 2021, v. 53, n. 8, p. 1, doi. 10.1007/s11082-021-02985-x
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Effect of anomalous behavior of Be-doping on structural stability, bandgap and optical properties in comparison with Mg-doped BaZrO3 perovskite: insights from DFT calculations.
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- Optical & Quantum Electronics, 2020, v. 52, n. 5, p. 1, doi. 10.1007/s11082-020-02349-x
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Study of some properties of quinone derivatives from quantum chemical calculations.
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- Optical & Quantum Electronics, 2018, v. 50, n. 9, p. 1, doi. 10.1007/s11082-018-1603-0
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Optical and electronic properties of pure and fully hydrogenated SiC and GeC nanosheets: first-principles study.
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- Optical & Quantum Electronics, 2018, v. 50, n. 7, p. 1, doi. 10.1007/s11082-018-1556-3
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Electronic properties of a quantum ring perturbed with a quantum well in the presence of perpendicular magnetic flux.
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- Optical & Quantum Electronics, 2018, v. 50, n. 7, p. 1, doi. 10.1007/s11082-018-1549-2
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Ab-initio calculations of electronic and vibrational properties of Sr and Yb intercalated graphene.
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- Optical & Quantum Electronics, 2018, v. 50, n. 7, p. 1, doi. 10.1007/s11082-018-1541-x
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First principles study on electronic and optical properties of Al<sub>x</sub>Ga<sub>1−x</sub>N and In<sub>y</sub>Ga<sub>1−y</sub>N.
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- Optical & Quantum Electronics, 2018, v. 50, n. 4, p. 1, doi. 10.1007/s11082-018-1455-7
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Electronic structure and optical properties of Al<sub>0.25</sub>Ga<sub>0.75</sub>N with point defects and Mg-defect complexes.
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- Optical & Quantum Electronics, 2018, v. 50, n. 2, p. 0, doi. 10.1007/s11082-018-1328-0
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Electronic, optical and magnetic properties of TM (Cr and Fe) doped Titania TiO: Ab initio calculations, mean field approximation and Monte Carlo simulation.
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- Optical & Quantum Electronics, 2017, v. 49, n. 3, p. 1, doi. 10.1007/s11082-017-0932-8
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Physical properties of Mo-doped ZnO by first principles and Boltzmann equations.
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- Optical & Quantum Electronics, 2015, v. 47, n. 8, p. 2465, doi. 10.1007/s11082-015-0131-4
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Variable frequency photonic crystals.
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- Optical & Quantum Electronics, 2015, v. 47, n. 8, p. 2853, doi. 10.1007/s11082-015-0174-6
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Second and third harmonic generation of a hexagonal pyramid quantum dot: impurity position effect.
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- Optical & Quantum Electronics, 2015, v. 47, n. 8, p. 2747, doi. 10.1007/s11082-015-0176-4
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Theoretical investigation of spontaneous polarization, electronic and optical properties of cubic perovskite BaHfO.
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- Optical & Quantum Electronics, 2015, v. 47, n. 8, p. 2889, doi. 10.1007/s11082-015-0178-2
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First principles study on the electronic and optical properties of Al- and Si-doped ZnO with GGA and mBJ approximations.
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- Optical & Quantum Electronics, 2015, v. 47, n. 7, p. 1869, doi. 10.1007/s11082-014-0052-7
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Mössbauer and magnetic studies of La<sub>0.8</sub>Sr<sub>0.2</sub>CoO<sub>3- δ </sub> CMR perovskite.
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- Journal of Radioanalytical & Nuclear Chemistry, 2007, v. 271, n. 1, p. 11, doi. 10.1007/s10967-007-0194-1
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Positron annihilation in C<sub>60</sub> and K<sub>6</sub>C<sub>60</sub>.
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- Journal of Radioanalytical & Nuclear Chemistry, 2003, v. 255, n. 1, p. 171, doi. 10.1023/A:1022260621467
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Mendeleyev revisited.
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- Foundations of Chemistry, 2021, v. 23, n. 2, p. 215, doi. 10.1007/s10698-021-09398-4
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Does the period table appear doubled? Two variants of division of elements into two subsets. Internal and secondary periodicity.
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- Foundations of Chemistry, 2019, v. 21, n. 3, p. 255, doi. 10.1007/s10698-018-9321-z
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On the position of helium and neon in the Periodic Table of Elements.
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- Foundations of Chemistry, 2018, v. 20, n. 3, p. 191, doi. 10.1007/s10698-017-9302-7
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Entropic concepts in electronic structure theory.
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- Foundations of Chemistry, 2014, v. 16, n. 1, p. 27, doi. 10.1007/s10698-012-9168-7
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Vanadium Electronic Configuration Determination From L<sub>2,3</sub> Transition in V-oxide Compounds and Roscoelite.
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- Microscopy & Microanalysis, 2023, v. 29, n. 2, p. 459, doi. 10.1093/micmic/ozac057
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Determination of Local Electronic Structure and Optical Response Using Spectroscopy Methods in STEM Assisted by Unsupervised Machine Learning.
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- 2023
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- Abstract
Secondary Electron Contrast in STEM Electron Beam-Induced Current (EBIC): a Path Towards Mapping Electronic Structure.
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- Microscopy & Microanalysis, 2019, p. 1846, doi. 10.1017/S1431927618009716
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Structural, Micro-structural and Electronic Structure Evolution in Polycrystalline Perovskite Electro-ceramics Based on Ba<sub>1-x</sub>Ca<sub>x</sub>Ti<sub>0.9</sub>Zr<sub>0.1</sub>O<sub>3</sub>.
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- Microscopy & Microanalysis, 2019, p. 392, doi. 10.1017/S1431927618002453
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Probing defects and impurity-induced electronic structure changes in single and double-layer hexagonal boron nitride sheets with STEM-EELS.
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- 2012
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- Abstract
STEM ADF and EELS Study of Strain and Doping Effects in SrTiO3.
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- 2012
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- Abstract
First-principles study of the structural, electronic, dielectric, and dynamical properties of gallium nitride in the graphite-like hexagonal P6<sub>3</sub>/mmc phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03158-1
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Electronic and optical properties of several cluster-assembled materials based on Zn<sub>12</sub>O<sub>12</sub>: a first-principles study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 8, p. 1, doi. 10.1007/s00214-024-03139-4
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