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Nickel-Based Single-Atom Alloys for Methane Dehydrogenation and the Effect of Subsurface Carbon: First-Principles Investigations.
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- Catalysts (2073-4344), 2024, v. 14, n. 2, p. 145, doi. 10.3390/catal14020145
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- Article
Brønsted acid sites based on penta-coordinated aluminum species.
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- Nature Communications, 2016, v. 7, n. 12, p. 13820, doi. 10.1038/ncomms13820
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- Article
Confined Ru Nanocatalysts on Surface to Enhance Ammonia Synthesis: An In situ ETEM Study.
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- ChemCatChem, 2021, v. 13, n. 2, p. 534, doi. 10.1002/cctc.202001423
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- Article
NMR Spectroscopic Characterization of Flame‐Made Amorphous Silica‐Alumina for Cyclohexanol and Glyceraldehyde Conversion.
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- ChemCatChem, 2020, v. 12, n. 1, p. 287, doi. 10.1002/cctc.201901728
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A First‐Principles Study of C<sub>3</sub>N Nanostructures: Control and Engineering of the Electronic and Magnetic Properties of Nanosheets, Tubes and Ribbons.
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- ChemPhysChem, 2020, v. 21, n. 2, p. 164, doi. 10.1002/cphc.201900852
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- Article
Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation.
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- Advanced Theory & Simulations, 2021, v. 4, n. 1, p. 1, doi. 10.1002/adts.202000203
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Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches.
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- Advanced Theory & Simulations, 2019, v. 2, n. 1, p. N.PAG, doi. 10.1002/adts.201800128
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- Article
Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles.
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- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00533-5
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- Article
Confinement Impact for the Dynamics of Supported Metal Nanocatalyst.
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- Small, 2018, v. 14, n. 29, p. 1, doi. 10.1002/smll.201801586
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First‐principles study of optical and thermoelectric properties of Zn<sub>3</sub>As<sub>2</sub> and ZnSb.
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- Nano Select, 2023, v. 4, n. 9/10, p. 551, doi. 10.1002/nano.202300074
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- Article
Strain‐Engineered Ultrahigh Mobility in Phosphorene for Terahertz Transistors.
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- Advanced Electronic Materials, 2019, v. 5, n. 3, p. N.PAG, doi. 10.1002/aelm.201800797
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- Article
Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles.
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- Topics in Catalysis, 2018, v. 61, n. 9-11, p. 763, doi. 10.1007/s11244-018-0944-z
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- Article
Strong tribo-piezoelectric effect in bilayer indium nitride (InN).
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-98130-5
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- Article
Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-97251-1
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- Article
Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures.
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- Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-78472-2
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- Article
Stability and band offsets between Si and LaAlO.
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- European Physical Journal B: Condensed Matter, 2017, v. 90, n. 9, p. 1, doi. 10.1140/epjb/e2017-80168-6
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- Article
Toward stabilization of formamidinium lead iodide perovskites by defect control and composition engineering.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-46044-x
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- Article
Hydrogen‐Induced Nonradiative Recombination in All‐Inorganic CsPbI<sub>3</sub> Perovskite Solar Cells.
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- Solar RRL, 2022, v. 6, n. 8, p. 1, doi. 10.1002/solr.202200211
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- Article
Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-30601-3
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- Article
Temperature and interlayer coupling induced thermal transport across graphene/2D-SiC van der Waals heterostructure.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-021-04740-4
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- Article
Density of Configurational States from First-Principles Calculations: The Phase Diagram of Al–Na Surface Alloys.
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- ChemPhysChem, 2005, v. 6, n. 9, p. 1923, doi. 10.1002/cphc.200400612
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- Article
Oxygen Vacancies in the Single Layer of Ti<sub>2</sub>CO<sub>2</sub> MXene: Effects of Gating Voltage, Mechanical Strain, and Atomic Impurities.
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- Physica Status Solidi (B), 2020, v. 257, n. 12, p. 1, doi. 10.1002/pssb.202000343
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The Electronic, Optical, and Thermoelectric Properties of Monolayer PbTe and the Tunability of the Electronic Structure by External Fields and Defects.
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- Physica Status Solidi (B), 2020, v. 257, n. 6, p. 1, doi. 10.1002/pssb.202000182
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Magnetoresistivity model and ionization-energy approximation for ferromagnets.
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- Physica Status Solidi (B), 2009, v. 246, n. 5, p. 1060, doi. 10.1002/pssb.200844476
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- Article
THEORY OF ALKALI-METAL ADSORPTION ON CLOSE-PACKED METAL SURFACES.
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- Surface Review & Letters, 1995, v. 2, n. 3, p. 317, doi. 10.1142/S0218625X95000339
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- Article