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Half-Metallic Ferromagnetism in TM-Doped GaN Nanosheet — A Potential Candidate for Spintronics Device Application.
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- NANO, 2024, v. 19, n. 9, p. 1, doi. 10.1142/S1793292024500450
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- Article
Synergy of pore size and silanols in an –SVR-type zeolite for efficient dynamic benzene/cyclohexane separation.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-52385-4
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- Article
COMPUTATIONAL, EXPERIMENTAL SPECTRAL ANALYSIS AND STRUCTURAL PARAMETERS OF 4, 5-DIMETHYL-2-NITRO ANILINE.
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- Rasayan Journal of Chemistry, 2024, v. 17, n. 3, p. 752, doi. 10.31788/RJC.2024.1738865
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Electronic, Mechanical, Vibrational and Piezoelectric Properties of Mg<sub>3</sub>X<sub>2</sub> (X = As, Sb) Monolayers.
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- Acta Physica Polonica: A, 2024, v. 146, n. 2, p. 186, doi. 10.12693/APhysPolA.146.186
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- Article
Evaluations of the Adsorption Polymerization Mechanisms of MgAl<sub>2</sub>O<sub>4</sub>–Ti<sub>2</sub>O<sub>3</sub> Complex Inclusions in Steel.
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- Metallurgical & Materials Transactions. Part B, 2024, v. 55, n. 5, p. 3042, doi. 10.1007/s11663-024-03102-5
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Structure, electronic and magnetic properties of the Al12N12 clusters encapsulated with transition metals.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2024, v. 38, n. 30, p. 1, doi. 10.1142/S0217979224504137
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Gallium phosphide nanoribbon-based carbon monoxide sensors: insights from first principles study.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2024, v. 38, n. 30, p. 1, doi. 10.1142/S0217979224504113
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- Article
Density functional theory study of two-dimensional hybrid organic-inorganic perovskites: frontier level alignment and chirality-induced spin splitting.
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- AAPPS Bulletin, 2024, v. 34, p. 11, doi. 10.1007/s43673-024-00125-7
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Deep learning for symmetry classification using sparse 3D electron density data for inorganic compounds.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01402-7
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- Article
Progress in computational understanding of ferroelectric mechanisms in HfO<sub>2</sub>.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01352-0
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- Article
Aldose Reductase Evaluation against Diabetic Complications Using ADME and Molecular Docking Studies and DFT Calculations of Spiroindoline Derivative Molecule.
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- Journal of Natural & Applied Sciences, 2024, v. 28, n. 2, p. 281, doi. 10.19113/sdufenbed.1474689
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- Article
Geometrical factor, bond order analysis, vibrational energies, electronic properties (gas and solvent phases), topological and molecular docking analysis on Ipriflavone-osteoporosis diseases.
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- Zeitschrift für Physikalische Chemie, 2024, v. 238, n. 8, p. 1475, doi. 10.1515/zpch-2023-0535
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- Article
Insights into the corrosion resistance of a novel quinoline derivative on Q235 steel in acidizing medium under hydrodynamic condition: experimental and surface study.
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- Zeitschrift für Physikalische Chemie, 2024, v. 238, n. 8, p. 1451, doi. 10.1515/zpch-2023-0377
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- Article
Rigidone or ent-perezone?
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- Natural Product Communications, 2024, v. 19, n. 8, p. 1, doi. 10.1177/1934578X241276965
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Theoretical study on the structure and properties of five-membered cyclic carbonate-based electrolytes.
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- Journal of Molecular Science, 2024, v. 40, n. 3, p. 275, doi. 10.13563/j.enki.jmolsci.2024.05.004
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Density functional theory study on the effect of molecular chain length on NO<sub>2</sub> oxidation of PPS oligomers.
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- Journal of Molecular Science, 2024, v. 40, n. 3, p. 267, doi. 10.13563/j.cnki.jmolsci.2023.04.003
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Mechanistic insights and improvement on the synthesis of oxazine N-Fused imidazole-2-thiones: roles of additives and solvent.
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- Journal of Molecular Science, 2024, v. 40, n. 3, p. 256, doi. 10.13563/j.cnki.jmolsci.2024.03.027
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Efficient simulations of charge density waves in the transition metal Dichalcogenide TiSe<sub>2</sub>.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01396-2
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Mechanistic insight into the kinetic fragmentation of norpinonic acid in the gas phase: an experimental and density functional theory (DFT) study.
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- Atmospheric Chemistry & Physics, 2024, v. 24, n. 16, p. 9309, doi. 10.5194/acp-24-9309-2024
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Kinetics Simulation andMechanism of the Degradation of Sulfachlorpyridazine in Fe(III)/Sulfite System.
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- Environmental Science & Technology (10036504), 2024, v. 47, n. 7, p. 139, doi. 10.19672/j.cnki.1003-6504.0124.24.338
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Machine Learning Potential to Model the Diamond Phase Nucleation in Misoriented Bilayer Graphene.
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- Journal of Structural Chemistry, 2024, v. 65, n. 8, p. 1595, doi. 10.1134/S0022476624080109
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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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Study on Co<sup>2+</sup> adsorption properties of β-cyclodextrin/graphene based on comprehensive experiments and theoretical calculation.
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- Journal of Radioanalytical & Nuclear Chemistry, 2024, v. 333, n. 9, p. 4543, doi. 10.1007/s10967-024-09668-3
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Impact of heteroatoms and chemical functionalisation on crystal structure and carrier mobility of organic semiconductors.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01397-1
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Origin of ultrahigh-performance barium titanate-based piezoelectrics: Stannum-induced intrinsic and extrinsic contributions.
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- Nature Communications, 2024, p. 1, doi. 10.1038/s41467-024-52031-z
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- Article
Preparation of corrosion inhibitor from natural plant for mild stil immersed in an acidic environmental: experimental and theoretical study.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-58637-z
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- Article
Effectiveness of ab initio molecular dynamics in simulating EXAFS spectra from layered systems.
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- Journal of Synchrotron Radiation, 2024, v. 31, n. 5, p. 1078, doi. 10.1107/S1600577524005484
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Web‐CONEXS: an inroad to theoretical X‐ray absorption spectroscopy.
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- Journal of Synchrotron Radiation, 2024, v. 31, n. 5, p. 1276, doi. 10.1107/S1600577524005630
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- Article
Electron-Phonon Interaction in Perovskite Nanocrystals in Fluorophosphate Glass Matrix.
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- Semiconductors, 2024, v. 58, n. 2, p. 103, doi. 10.1134/S1063782624020027
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Band Gap Variation of 2D CdTe Slabs in the Sphalerite Phase and in the Phase with Boundary Chalcogen Atoms.
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- Semiconductors, 2024, v. 58, n. 2, p. 120, doi. 10.1134/S1063782624020040
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- Article
Role of Inter-site Hubbard Interactions in MnS Monolayer: DFT+U+V Investigation.
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- Gazi University Journal of Science, 2024, v. 37, n. 3, p. 1552, doi. 10.35378/gujs.1307490
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- Article
Borospherene in the Nanohoop: Complexation and Aromaticity of Neutral and Dioxidized Cycloparaphenylene Supramolecules with B40 and C60 Fullerenes.
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- Chemistry - A European Journal, 2024, v. 30, n. 49, p. 1, doi. 10.1002/chem.202402027
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- Article
Enantioselective Arylation of Sulfenamides to Access Sulfilimines Enabled by Palladium Catalysis.
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- Angewandte Chemie, 2024, v. 136, n. 37, p. 1, doi. 10.1002/ange.202409541
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- Article
Photocatalytic Asymmetric Acyl Radical Truce–Smiles Rearrangement for the Synthesis of Enantioenriched α‐Aryl Amides.
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- Angewandte Chemie, 2024, v. 136, n. 37, p. 1, doi. 10.1002/ange.202408154
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- Article
Asymmetric Local Electric Field Induced by Dual Heteroatoms on Copper Boosts Efficient CO<sub>2</sub> Reduction Over Ultrawide Potential Window.
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- Angewandte Chemie, 2024, v. 136, n. 37, p. 1, doi. 10.1002/ange.202407661
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- Article
Accelerating the Discovery of Oxygen Reduction Electrocatalysts: High‐Throughput Screening of Element Combinations in Pt‐Based High‐Entropy Alloys.
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- Angewandte Chemie, 2024, v. 136, n. 37, p. 1, doi. 10.1002/ange.202407116
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- Article
Design of dual-functional protic porous ionic liquids for boosting selective extractive desulfurization.
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- Petroleum Science (KeAi Communications Co.), 2024, v. 21, n. 4, p. 2817, doi. 10.1016/j.petsci.2024.05.001
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- Article
Designing Strain-Less Electrode Materials: Computational Analysis of Volume Variations in Li-Ion and Na-Ion Batteries.
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- Batteries, 2024, v. 10, n. 8, p. 262, doi. 10.3390/batteries10080262
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- Article
The Adsorption Behavior of Gas Molecules on Mn/N- and Mn-Doped Graphene.
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- Nanomaterials (2079-4991), 2024, v. 14, n. 16, p. 1353, doi. 10.3390/nano14161353
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Density Functional Theory Study of the Crystal Structure and Infrared Spectrum of a Synthetized Ettringite Mineral.
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- Minerals (2075-163X), 2024, v. 14, n. 8, p. 824, doi. 10.3390/min14080824
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Density Functional Theory Study on Structure and Properties of Sulfurized Cerussite (110) Surface.
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- Minerals (2075-163X), 2024, v. 14, n. 8, p. 801, doi. 10.3390/min14080801
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First Principle Study of the Relationship between Electronic Properties and Adsorption Energy: Xanthate Adsorption on Pyrite and Arsenopyrite.
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- Minerals (2075-163X), 2024, v. 14, n. 8, p. 749, doi. 10.3390/min14080749
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- Article
Photoinduced Mechanisms of C–S Borylation of Methyl(p -tolyl)Sulfane with Bis(Pinacolato)diboron: A Density Functional Theory Investigation.
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- Catalysts (2073-4344), 2024, v. 14, n. 8, p. 550, doi. 10.3390/catal14080550
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Catalytic Effect of Alkali Metal Ions on the Generation of CO and CO 2 during Lignin Pyrolysis: A Theoretical Study.
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- Catalysts (2073-4344), 2024, v. 14, n. 8, p. 537, doi. 10.3390/catal14080537
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Solute Segregation and Pinning Effect on Lateral Twin Boundary in Magnesium.
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- Metals (2075-4701), 2024, v. 14, n. 8, p. 942, doi. 10.3390/met14080942
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Mechanism of Rejuvenation in Aged SBS-Modified Asphalt by Density Functional Theory.
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- Applied Sciences (2076-3417), 2024, v. 14, n. 16, p. 7417, doi. 10.3390/app14167417
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Effect of Amino Acid Ionic Liquids on the Interfacial Structure and Degradation Behavior of PLA/PBAT Blends.
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- Journal of Polymers & the Environment, 2024, v. 32, n. 9, p. 4733, doi. 10.1007/s10924-024-03266-w
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Design and Optimization of Molecularly Imprinted Polymer Targeting Epinephrine Molecule: A Theoretical Approach.
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- Polymers (20734360), 2024, v. 16, n. 16, p. 2341, doi. 10.3390/polym16162341
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Multiscale Modeling of Vinyl-Addition Polynorbornenes: The Effect of Stereochemistry.
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- Polymers (20734360), 2024, v. 16, n. 16, p. 2243, doi. 10.3390/polym16162243
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- Article