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Hybriddichtefunktionale – die nächste Generation/Trendbericht Theoretische Chemie 2024 (3/3).
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- Nachrichten aus der Chemie, 2024, v. 72, n. 11, p. 55, doi. 10.1002/nadc.20244145553
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Adsorption and Sensing Properties of Ni-Modified InSe Monolayer Towards Toxic Gases: A DFT Study.
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- Chemosensors, 2024, v. 12, n. 10, p. 219, doi. 10.3390/chemosensors12100219
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Solvent-Mediated Rate Deceleration of Diels–Alder Reactions for Enhanced Selectivity: Quantum Mechanical Insights.
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- Chemistry (2624-8549), 2024, v. 6, n. 5, p. 1312, doi. 10.3390/chemistry6050076
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Structural and Electronic Properties of U5M+ and T5M+ (U = Uracil, T = Thymine, M = Ag and Au) Cluster Cations.
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- Crystals (2073-4352), 2024, v. 14, n. 10, p. 865, doi. 10.3390/cryst14100865
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Density Functional Theory Study of Lanthanide Monoxides under High Pressure: Pressure-Induced B1–B2 Transition.
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- Crystals (2073-4352), 2024, v. 14, n. 10, p. 831, doi. 10.3390/cryst14100831
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Study of oxide-based nano cluster X<sub>3</sub>O<sub>4</sub> (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach.
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- Journal of Mathematical Chemistry, 2024, v. 62, n. 10, p. 2827, doi. 10.1007/s10910-023-01569-2
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Electrode Materials for NO Electroreduction Based on Dithiolene Metal–Organic Frameworks: A Theoretical Study.
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- Catalysts (2073-4344), 2024, v. 14, n. 10, p. 739, doi. 10.3390/catal14100739
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Pd-Co Supported on Anodized Aluminium for VOCs Abatement: Reaction Mechanism, Kinetics and Applicability as Monolithic Catalyst.
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- Catalysts (2073-4344), 2024, v. 14, n. 10, p. 736, doi. 10.3390/catal14100736
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Insights into the Effect of Crystal Facets and Sulfur Defects on the Product Selectivity of Various CdS Configurations for CO 2 Photoreduction: A DFT Study.
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- Catalysts (2073-4344), 2024, v. 14, n. 10, p. 688, doi. 10.3390/catal14100688
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Highly tunable ground and excited state excitonic dipoles in multilayer 2H-MoSe<sub>2</sub>.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48476-x
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Synthesis and Optical-Electronic Characterization of Nickel Pyro-Vanadate A<sub>2</sub>NiV<sub>2</sub>O<sub>7</sub> (A = Na, Ag) Semiconductors: Experimental, DFT, and Hybrid-DFT Approaches.
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- Journal of Electronic Materials, 2024, v. 53, n. 11, p. 6585, doi. 10.1007/s11664-024-11408-y
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- Article
Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO<sub>3</sub>/LaCrO<sub>3</sub> Heterostructures.
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- Journal of Electronic Materials, 2024, v. 53, n. 11, p. 6736, doi. 10.1007/s11664-024-11374-5
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Photocatalytic and Antibacterial Activities of Alternanthera dentata Mediated Bio-nanocomposite of CuO Nanoparticles and DFT Study on the Selective Capping Behavior of Phytocompounds.
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- Journal of Electronic Materials, 2024, v. 53, n. 10, p. 6508, doi. 10.1007/s11664-024-11344-x
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Structural, Magnetic, and Magnetocaloric Effects of La<sub>0.8</sub>Sr<sub>0.2</sub>MnO<sub>3</sub> Manganites by Doping with f-Orbital Ions Through First-Principles Calculations.
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- Journal of Electronic Materials, 2024, v. 53, n. 10, p. 5769, doi. 10.1007/s11664-024-11312-5
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Enhanced Transport Parameters of Transition Metal Dichalcogenide-Based Double-Barrier Magnetic Tunnel Junction.
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- Journal of Electronic Materials, 2024, v. 53, n. 9, p. 5505, doi. 10.1007/s11664-024-11267-7
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Studies of Gamma Ray Shielding Properties of Lead-Free Tungsten-Borate-Tellurite Glasses (xWO<sub>3</sub>-20B<sub>2</sub>O<sub>3</sub>-(80 − x)TeO<sub>2</sub>); (x = 10, 15, 20 and 25).
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- Journal of Electronic Materials, 2024, v. 53, n. 9, p. 5696, doi. 10.1007/s11664-024-11262-y
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Nitrogen-Doped Graphene Quantum Dots for Efficient Detection of Toxic Gas.
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- Journal of Electronic Materials, 2024, v. 53, n. 7, p. 3569, doi. 10.1007/s11664-024-11123-8
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First-Principles Study of the Electronic and Optical Properties of Sn-BeO Heterostructure.
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- Journal of Electronic Materials, 2024, v. 53, n. 7, p. 3746, doi. 10.1007/s11664-024-11031-x
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Theoretical Insights into Band Gap Tuning Through Cu Doping and Ga Vacancy in GaSe Monolayer: A First-Principles Perspective.
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- Journal of Electronic Materials, 2024, v. 53, n. 5, p. 2398, doi. 10.1007/s11664-024-10977-2
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Deeper Insights on the Nonlinear Optical Properties of O-acylated Pyrazoles.
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- Journal of Electronic Materials, 2024, v. 53, n. 4, p. 1868, doi. 10.1007/s11664-024-10954-9
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Trivalent Atom Defect-Complex Induced Defect Levels in Germanium for Enhanced Ge‑Based Device Performance.
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- Journal of Electronic Materials, 2024, v. 53, n. 4, p. 1903, doi. 10.1007/s11664-023-10902-z
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Filling the Cyan Gap in wLEDs with Ba<sub>2</sub>MgWO<sub>6</sub>:Bi<sup>3+</sup> Solid Solution for Full-Spectrum LED Illumination.
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- Journal of Electronic Materials, 2024, v. 53, n. 4, p. 1839, doi. 10.1007/s11664-024-10915-2
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- Article
The Sensitizing Effect of Enhanced NO<sub>2</sub> Gas Sensing at Near-Room Temperature Using Pd-Decorated VO<sub>2</sub> Nanowires.
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- Journal of Electronic Materials, 2024, v. 53, n. 3, p. 1461, doi. 10.1007/s11664-023-10878-w
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Effect of Hydrostatic Pressure on the Thermoelectric Properties of a p-type HfIrBi Compound.
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- Journal of Electronic Materials, 2024, v. 53, n. 1, p. 322, doi. 10.1007/s11664-023-10784-1
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Electron Energy Loss Spectra of Mo<sub>2</sub>TMC<sub>2</sub>O<sub>2</sub> (TM = Ti, Zr and Hf) Ordered Double Transition Metals MXenes.
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- Journal of Electronic Materials, 2023, v. 52, n. 12, p. 8065, doi. 10.1007/s11664-023-10722-1
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Performance Analysis of MoTe<sub>2</sub>/MoSe<sub>2</sub> and MoTe<sub>2</sub>/WSe<sub>2</sub> Heterostructure Double-Gate MOSFET.
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- Journal of Electronic Materials, 2023, v. 52, n. 11, p. 7694, doi. 10.1007/s11664-023-10696-0
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Study on High-Efficiency Double Perovskite/Silicon Heterojunction Tandem Cells with Sb-Doped Cs<sub>2</sub>AgBiBr<sub>6</sub>.
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- Journal of Electronic Materials, 2023, v. 52, n. 11, p. 7728, doi. 10.1007/s11664-023-10692-4
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First-Principles Analysis of CuMg<sub>2</sub>InS<sub>4</sub>: Insights into Optical, Piezoelectric, and Thermoelectric Properties.
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- Journal of Electronic Materials, 2023, v. 52, n. 10, p. 6778, doi. 10.1007/s11664-023-10609-1
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Role of Main Group Nonmetal Dopants on the Electronic Properties of the TcS<sub>2</sub> Monolayer Revealed by Density Functional Theory.
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- Journal of Electronic Materials, 2023, v. 52, n. 9, p. 5931, doi. 10.1007/s11664-023-10513-8
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Optimization of Epoxy Resin Crosslinking Network Structures and Control of Electron Transport Behavior Using Chloride Ions.
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- Journal of Electronic Materials, 2023, v. 52, n. 8, p. 5575, doi. 10.1007/s11664-023-10488-6
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Strain Engineering on the Optoelectronic Properties of CsPbI<sub>3</sub> Halide Perovskites: Ab-Initio Investigation.
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- Journal of Electronic Materials, 2023, v. 52, n. 8, p. 5430, doi. 10.1007/s11664-023-10476-w
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Theoretical Study of the Structural, Magnetic, Electronic and Elastic Properties of VSb-Based Half-Heusler Alloys.
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- Journal of Electronic Materials, 2023, v. 52, n. 8, p. 5727, doi. 10.1007/s11664-023-10471-1
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Two-Dimensional ZnS Quantum Dots for Gas Sensors: Electronic and Adsorption Properties.
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- Journal of Electronic Materials, 2023, v. 52, n. 8, p. 5227, doi. 10.1007/s11664-023-10455-1
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Stability and Thermoelectric Properties of FeZrTe Alloy.
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- Journal of Electronic Materials, 2023, v. 52, n. 6, p. 3931, doi. 10.1007/s11664-023-10369-y
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Molecular Screening of Different π-Linker-Based Organic Dyes for Optoelectronic Applications: Quantum Chemical Study.
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- Journal of Electronic Materials, 2023, v. 52, n. 6, p. 3774, doi. 10.1007/s11664-023-10338-5
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First-Principles Calculations Study of Small Polarons Around Oxygen Vacancies in SrMoO<sub>4</sub>.
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- Journal of Electronic Materials, 2023, v. 52, n. 4, p. 2553, doi. 10.1007/s11664-023-10215-1
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Tight-Binding Model of χ<sub>3</sub> and β<sub>12</sub> Structures of Borophene.
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- Journal of Electronic Materials, 2023, v. 52, n. 4, p. 2544, doi. 10.1007/s11664-023-10214-2
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Gas Sensors Based on Borophene Nanoribbon Edge-Terminated by Fluorine.
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- Journal of Electronic Materials, 2023, v. 52, n. 4, p. 2359, doi. 10.1007/s11664-022-10174-z
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A DFT Study on the Relationship Between Molecular Structure and Electron Transport in Molecular Junctions.
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- Journal of Electronic Materials, 2023, v. 52, n. 3, p. 1615, doi. 10.1007/s11664-022-09861-8
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Structural, Electronic, and UV–Vis Properties for Cd<sub>11-n</sub>Zn<sub>n</sub>Te<sub>11</sub>with (n = 0,2–5,11) Nanostructures: A DFT and TDDFT Study.
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- Journal of Electronic Materials, 2023, v. 52, n. 3, p. 2193, doi. 10.1007/s11664-022-10191-y
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Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect.
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- Journal of Electronic Materials, 2023, v. 52, n. 3, p. 1990, doi. 10.1007/s11664-022-10158-z
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Understanding the Stability of π-Conjugated Diradicaloid Organic Molecules.
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- Journal of Electronic Materials, 2023, v. 52, n. 3, p. 1681, doi. 10.1007/s11664-022-10082-2
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- Article
Impact of MeV Ni Ion-Implanted Defects in Band Modification of MgO.
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- Journal of Electronic Materials, 2023, v. 52, n. 3, p. 1937, doi. 10.1007/s11664-022-10144-5
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Nitrogen- and Boron-Doped Polycyclic Aromatic Hydrocarbons as Hole Transporting Materials for Perovskite Solar Cells.
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- Journal of Electronic Materials, 2023, v. 52, n. 2, p. 1461, doi. 10.1007/s11664-022-10127-6
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- Article
Band Alignment in Black Phosphorus/Transition Metal Dichalcogenide Heterolayers: Impact of Charge Redistribution, Electric Field, Strain, and Layer Engineering.
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- Journal of Electronic Materials, 2023, v. 52, n. 2, p. 1474, doi. 10.1007/s11664-022-10093-z
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- Article
Electronic Structure and Sensing Performance of NO<sub>2</sub> on 2D PdSe<sub>2</sub> Doped with B, N, Al, and P Atoms: A First-Principles Study.
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- Journal of Electronic Materials, 2023, v. 52, n. 2, p. 1258, doi. 10.1007/s11664-022-10069-z
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- Article
The Negative Differential Resistance Behaviors of Zigzag GeSe Nanoribbons with Unilateral Edge Passivation via Hydrogen, Fluorine and Chlorine.
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- Journal of Electronic Materials, 2023, v. 52, n. 1, p. 320, doi. 10.1007/s11664-022-09991-z
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Single-Site Mn<sup>2+</sup>-Activated and Sr-Alloyed Ca<sub>3</sub>(PO<sub>4</sub>)<sub>2</sub> Red Phosphors and Their Lighting Applications.
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- Journal of Electronic Materials, 2023, v. 52, n. 1, p. 547, doi. 10.1007/s11664-022-10024-y
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- Article
Efficient NLO Materials Based on Poly(ortho-anisidine) and Polyaniline: A Quantum Chemical Study.
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- Journal of Electronic Materials, 2023, v. 52, n. 1, p. 530, doi. 10.1007/s11664-022-10022-0
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An Investigation of Cu<sub>2</sub>O-Decorated Zno Nanotube Sensitivity for CO Gas Sensing Applications: A First-Principles Study.
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- Journal of Electronic Materials, 2022, v. 51, n. 12, p. 7143, doi. 10.1007/s11664-022-09950-8
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- Article