Found: 999
Select item for more details and to access through your institution.
First-principles calculations of electronic, magnetic, mechanical and thermoelectric properties of tetragonal Mn<sub>2</sub>PtSn-Ferromagnetic phase: Ab initio calculations.
- Published in:
- Modern Physics Letters B, 2024, v. 38, n. 17, p. 1, doi. 10.1142/S0217984924500805
- By:
- Publication type:
- Article
Study of structural, elastic, electronic, optical and magnetic properties of Heusler Mn<sub>2</sub>NiAl: Ab initio calculations.
- Published in:
- Modern Physics Letters B, 2024, v. 38, n. 17, p. 1, doi. 10.1142/S0217984924500817
- By:
- Publication type:
- Article
Direct bandgap quantum wells in hexagonal Silicon Germanium.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-49399-3
- By:
- Publication type:
- Article
Multiple Bonding in AeN<sup>−</sup> (Ae=Ca, Sr, Ba).
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202400714
- By:
- Publication type:
- Article
Post‐Synthetic Interstitial Metal Doping for Efficient and Stable 3D/2D Heterostructured Perovskite Solar Cells.
- Published in:
- Advanced Functional Materials, 2024, v. 34, n. 24, p. 1, doi. 10.1002/adfm.202315897
- By:
- Publication type:
- Article
Elasticity of Hydrous SiO<sub>2</sub> Across the Post‐Stishovite Transition in the Lower Mantle.
- Published in:
- Geophysical Research Letters, 2024, v. 51, n. 11, p. 1, doi. 10.1029/2023GL108043
- By:
- Publication type:
- Article
Study of ab initio calculations of structural, electronic and optical properties of ternary semiconductor Ga1-xInxSb alloys.
- Published in:
- Bulletin of Materials Science, 2024, v. 47, n. 2, p. 1, doi. 10.1007/s12034-024-03177-5
- By:
- Publication type:
- Article
Tracking the Dimensionality Transition from a Three Dimensional Single Crystal to a Two Dimensional Perovskite.
- Published in:
- ChemNanoMat, 2024, v. 10, n. 6, p. 1, doi. 10.1002/cnma.202300625
- By:
- Publication type:
- Article
Is There a Carbonated Mid‐Lithosphere Discontinuity in Cratons?
- Published in:
- Journal of Geophysical Research. Solid Earth, 2024, v. 129, n. 6, p. 1, doi. 10.1029/2024JB028925
- By:
- Publication type:
- Article
Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations.
- Published in:
- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05959-4
- By:
- Publication type:
- Article
Charge-Controlled Energy Optimization of the Reconstruction of Semiconductor Surfaces: sp 3 – sp 2 Transformation of Stoichiometric GaN(0001) Surface to (4 × 4) Pattern.
- Published in:
- Materials (1996-1944), 2024, v. 17, n. 11, p. 2614, doi. 10.3390/ma17112614
- By:
- Publication type:
- Article
Measurements of Nuclear Magnetic Shielding in Molecules.
- Published in:
- Molecules, 2024, v. 29, n. 11, p. 2617, doi. 10.3390/molecules29112617
- By:
- Publication type:
- Article
Harnessing Quantum Capacitance in 2D Material/Molecular Layer Junctions for Novel Electronic Device Functionality.
- Published in:
- Nanomaterials (2079-4991), 2024, v. 14, n. 11, p. 972, doi. 10.3390/nano14110972
- By:
- Publication type:
- Article
Observation of phonon Stark effect.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48992-w
- By:
- Publication type:
- Article
Charge density wave ordering in NdNiO<sub>2</sub>: effects of multiorbital nonlocal correlations.
- Published in:
- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01298-3
- By:
- Publication type:
- Article
Modulating the Magnetic Dynamics of Five‐Coordinate Dy<sup>III</sup> Single‐Molecule Magnets by the Substitution Effect on the Axial Ligand.
- Published in:
- European Journal of Inorganic Chemistry, 2024, v. 27, n. 15, p. 1, doi. 10.1002/ejic.202300795
- By:
- Publication type:
- Article
Formation of hydrogen bonding network of methane sulfonic acid at low degree of hydration (MSA)<sub>m</sub>·(H<sub>2</sub>O)<sub>n</sub> (m = 1–2 and n = 1–5).
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-61364-0
- By:
- Publication type:
- Article
Synthesis, Crystal Structure, and Optical and Magnetic Properties of the New Quaternary Erbium Telluride EuErCuTe 3 : Experiment and Calculation.
- Published in:
- Materials (1996-1944), 2024, v. 17, n. 10, p. 2284, doi. 10.3390/ma17102284
- By:
- Publication type:
- Article
Mechanisms for deNOx and deN 2 O Processes on FAU Zeolite with a Bimetallic Cu-Fe Dimer in the Presence of a Hydroxyl Group—DFT Theoretical Calculations.
- Published in:
- Molecules, 2024, v. 29, n. 10, p. 2329, doi. 10.3390/molecules29102329
- By:
- Publication type:
- Article
Recent Developments of Nontraditional Single‐Molecule Toroics.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 27, p. 1, doi. 10.1002/chem.202304369
- By:
- Publication type:
- Article
Discovery of Stable Surfaces with Extreme Work Functions by High‐Throughput Density Functional Theory and Machine Learning (Adv. Funct. Mater. 19/2024).
- Published in:
- Advanced Functional Materials, 2024, v. 34, n. 19, p. 1, doi. 10.1002/adfm.202470107
- By:
- Publication type:
- Article
Magneto‐Structural Correlation of Five‐Coordinate Trigonal Bipyramidal High Spin Cobalt(II) Complexes.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 26, p. 1, doi. 10.1002/chem.202400336
- By:
- Publication type:
- Article
Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48192-6
- By:
- Publication type:
- Article
Effect of Changing and Combining Trivalent Metals in the Structural and Electronic Properties of Cu-Based Crystal Delafossite Materials.
- Published in:
- Crystals (2073-4352), 2024, v. 14, n. 5, p. 418, doi. 10.3390/cryst14050418
- By:
- Publication type:
- Article
Electronic and Structural Properties of Antibacterial Ag–Ti-Based Surfaces: An Ab Initio Theoretical Study.
- Published in:
- Crystals (2073-4352), 2024, v. 14, n. 5, p. 428, doi. 10.3390/cryst14050428
- By:
- Publication type:
- Article
Thermal rate constants and kinetic isotope effects of the H + H<sub>2</sub>O<sub>2</sub> reactions: barrier height and reaction energy from single- and multireference methods.
- Published in:
- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05931-2
- By:
- Publication type:
- Article
Spectroscopic characterization of extra‐framework hydrated proton complexes with the extremely strong hydrogen bonds in microporous silicate minerals.
- Published in:
- Journal of Raman Spectroscopy, 2024, v. 55, n. 5, p. 581, doi. 10.1002/jrs.6656
- By:
- Publication type:
- Article
Influence of Ti Vacancy Defects on the Dissolution of O-Adsorbed Ti(0001) Surface: A First-Principles Study.
- Published in:
- Metals (2075-4701), 2024, v. 14, n. 5, p. 573, doi. 10.3390/met14050573
- By:
- Publication type:
- Article
Influence of Carbon Doping on Stability of Intrinsic Defects in Y<sub>3</sub>Al<sub>5</sub>O<sub>12</sub> and Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>.
- Published in:
- Physica Status Solidi (B), 2024, v. 261, n. 5, p. 1, doi. 10.1002/pssb.202300544
- By:
- Publication type:
- Article
Atomic-scale observation of localized phonons at FeSe/SrTiO<sub>3</sub> interface.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-47688-5
- By:
- Publication type:
- Article
Chasing weakly-bound biological water in aqueous environment near the peptide backbone by ultrafast 2D infrared spectroscopy.
- Published in:
- Communications Chemistry, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42004-024-01170-x
- By:
- Publication type:
- Article
Exploration of the two-dimensional transition metal phosphide MoP<sub>2</sub> as anode for Na/K ion batteries.
- Published in:
- NPJ 2D Materials & Applications, 2024, v. 8, p. 1, doi. 10.1038/s41699-024-00453-0
- By:
- Publication type:
- Article
Molecular insight into the initial hydration of tricalcium aluminate.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-47164-0
- By:
- Publication type:
- Article
Extending carbon chemistry at high-pressure by synthesis of CaC<sub>2</sub> and Ca<sub>3</sub>C<sub>7</sub> with deprotonated polyacene- and para-poly(indenoindene)-like nanoribbons.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-47138-2
- By:
- Publication type:
- Article
Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐Ru<sup>II</sup> complexes.
- Published in:
- ChemPhotoChem, 2024, v. 8, n. 4, p. 1, doi. 10.1002/cptc.202300281
- By:
- Publication type:
- Article
Ab Initio Calculation Principles Study of Crystal Structure and Superconducting Properties of Y-Si-H System under High Pressure.
- Published in:
- Chinese Journal of High Pressure Physics, 2024, v. 38, n. 2, p. 1, doi. 10.11858/gywlxb.20230791
- By:
- Publication type:
- Article
Martensitic Transition and Electronic, Magnetic, Thermal, and Thermoelectric Properties of Metallic Ferromagnetism Ni<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>1-y</sub>Fe<sub>x+y</sub> Shape Memory Alloys: Ab Initio Calculations.
- Published in:
- Journal of Superconductivity & Novel Magnetism, 2024, v. 37, n. 4, p. 777, doi. 10.1007/s10948-024-06708-7
- By:
- Publication type:
- Article
Metalloid–Organic Intermolecular Complexes with Charge State-Controlled Conformations.
- Published in:
- Molecules, 2024, v. 29, n. 7, p. 1635, doi. 10.3390/molecules29071635
- By:
- Publication type:
- Article
Vibrational Spectroscopy of YAlO<sub>3</sub>.
- Published in:
- Physica Status Solidi (B), 2024, v. 261, n. 4, p. 1, doi. 10.1002/pssb.202300481
- By:
- Publication type:
- Article
Emergence of Phonon-Mediated Superconductivity in Electron-Doped Monolayer WS<sub>2</sub>: First-Principles Study.
- Published in:
- Physica Status Solidi - Rapid Research Letters, 2024, v. 18, n. 4, p. 1, doi. 10.1002/pssr.202300289
- By:
- Publication type:
- Article
Improved Approach for ab Initio Calculations of Rate Coefficients for Secondary Reactions in Acrylate Free-Radical Polymerization.
- Published in:
- Polymers (20734360), 2024, v. 16, n. 7, p. 872, doi. 10.3390/polym16070872
- By:
- Publication type:
- Article
Quantum-Number Projected Generator Coordinate Method for 21 Ne with a Chiral Two-Nucleon-Plus-Three-Nucleon Interaction.
- Published in:
- Symmetry (20738994), 2024, v. 16, n. 4, p. 409, doi. 10.3390/sym16040409
- By:
- Publication type:
- Article
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH<sub>2</sub>OO) + ROH (R=CH<sub>3</sub>, CH<sub>3</sub>CH<sub>2</sub>, and (CH<sub>3</sub>)<sub>2</sub>CH) reaction systems.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03104-1
- By:
- Publication type:
- Article
In this issue.
- Published in:
- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2024, v. 79, n. 4, p. v, doi. 10.1515/znb-2024-graphabs4
- Publication type:
- Article
Ab initio calculations of the chemisorption of atomic H and O on Pt and Ir metal and on bimetallic Pt<sub>x</sub>Ir<sub>y</sub> surfaces.
- Published in:
- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2024, v. 79, n. 4, p. 177, doi. 10.1515/znb-2023-0087
- By:
- Publication type:
- Article
Machine Learning Design of Perovskite Catalytic Properties.
- Published in:
- Advanced Energy Materials, 2024, v. 14, n. 12, p. 1, doi. 10.1002/aenm.202303684
- By:
- Publication type:
- Article
Unusual Electronic Structures of an Electron Transfer Series of [Cr(μ‐η<sup>1</sup> : η<sup>1</sup>‐N<sub>2</sub>)Cr]<sup>0/1+/2+</sup>.
- Published in:
- Angewandte Chemie, 2024, v. 136, n. 13, p. 1, doi. 10.1002/ange.202315386
- By:
- Publication type:
- Article
δ‐Bonding and Spin‐Orbit Coupling Make SrAg<sub>4</sub>Sb<sub>2</sub> a Topological Insulator.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 17, p. 1, doi. 10.1002/chem.202303679
- By:
- Publication type:
- Article
Modification of Topological Surface States in Novel Mn<sub>1 –</sub><sub>x</sub>A<sub>x</sub>Bi<sub>2</sub>Te<sub>4</sub>/MnBi<sub>2</sub>Te<sub>4</sub> (A = Si, Ge, Sn, Pb) Topological Systems.
- Published in:
- JETP Letters, 2024, v. 119, n. 6, p. 451, doi. 10.1134/S0021364023603706
- By:
- Publication type:
- Article
Quantum-Chemistry Study of the Hydrolysis Reaction Profile in Borate Networks: A Benchmark.
- Published in:
- Molecules, 2024, v. 29, n. 6, p. 1227, doi. 10.3390/molecules29061227
- By:
- Publication type:
- Article