Works about ATOMIC orbitals
Results: 900
A Hybrid Technique for Bidirectional Smart Charging of EVs Using BLDC Motor and Bidirectional Converter.
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- IETE Journal of Research, 2025, v. 71, n. 1, p. 171, doi. 10.1080/03772063.2024.2409685
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- Article
Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert‐Space?
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- Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202401282
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The s‐p Nonhybrid Nature Causes Adaptive Superatomic States of Bismuth Clusters.
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- Chemistry - A European Journal, 2023, v. 29, n. 51, p. 1, doi. 10.1002/chem.202300167
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- Article
An Anionic Amido‐Substituted Seven‐Vertex Siliconoid Cluster.
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- Chemistry - A European Journal, 2022, v. 28, n. 45, p. 1, doi. 10.1002/chem.202201473
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- Article
How the Chalcogen Atom Size Dictates the Hydrogen‐Bond Donor Capability of Carboxamides, Thioamides, and Selenoamides.
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- Chemistry - A European Journal, 2022, v. 28, n. 31, p. 1, doi. 10.1002/chem.202200755
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- Article
Quantitative Assessment of Ligand Substituent Effects on σ‐ and π‐Contributions to Fe−N Bonds in Spin Crossover Fe<sup>II</sup> Complexes.
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- Chemistry - A European Journal, 2022, v. 28, n. 22, p. 1, doi. 10.1002/chem.202104314
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- Article
Bonding and Acidity of the Formal Hydride in the Prototypical Au<sub>9</sub>(PPh<sub>3</sub>)<sub>8</sub>H<sup>2+</sup> Nanocluster.
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- Angewandte Chemie, 2023, v. 135, n. 35, p. 1, doi. 10.1002/ange.202307723
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Reduction of Na<sup>+</sup> within a {Mg<sub>2</sub>Na<sub>2</sub>} Assembly.
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- Angewandte Chemie, 2023, v. 135, n. 3, p. 1, doi. 10.1002/ange.202213670
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- Article
Be<sub>4</sub>B<sub>12</sub><sup>+</sup>: A Covalently Bonded Archimedean Beryllo‐Borospherene.
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- Angewandte Chemie, 2022, v. 134, n. 42, p. 1, doi. 10.1002/ange.202208152
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- Article
The Origin of the Reduced Reductive Stability of Ion–Solvent Complexes on Alkali and Alkaline Earth Metal Anodes.
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- Angewandte Chemie, 2018, v. 130, n. 51, p. 16885, doi. 10.1002/ange.201809203
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Investigation on structural, electronic, and magnetic properties of Mn-doped GaN clusters.
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- Journal of Materials Science, 2013, v. 48, n. 24, p. 8552, doi. 10.1007/s10853-013-7674-1
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- Article
Pressure-dependent electronic properties of MgO polymorphs: a first-principles study of Compton profiles and autocorrelation functions.
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- Journal of Materials Science, 2012, v. 47, n. 21, p. 7549, doi. 10.1007/s10853-012-6521-0
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- Article
Inclined asymmetric librations in exterior resonances.
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- Celestial Mechanics & Dynamical Astronomy, 2018, v. 130, n. 4, p. 1, doi. 10.1007/s10569-018-9821-0
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On the coplanar eccentric non-restricted co-orbital dynamics.
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- Celestial Mechanics & Dynamical Astronomy, 2018, v. 130, n. 3, p. 1, doi. 10.1007/s10569-017-9802-8
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- Article
Complete spin and orbital evolution of close-in bodies using a Maxwell viscoelastic rheology.
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- Celestial Mechanics & Dynamical Astronomy, 2016, v. 126, n. 1-3, p. 31, doi. 10.1007/s10569-016-9708-x
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Raman activity of the longitudinal optical phonons of the LiNbO<sub>3</sub> crystal: Experimental determination and quantum mechanical simulation.
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- Journal of Raman Spectroscopy, 2022, v. 53, n. 11, p. 1904, doi. 10.1002/jrs.6426
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The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO<sub>3</sub> crystal as a test case.
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- Journal of Raman Spectroscopy, 2021, v. 52, n. 5, p. 995, doi. 10.1002/jrs.6091
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- Article
ELECTRONIC STRUCTURE, CHEMICAL BONDING, AND PHASE STABILITY OF THORIUM BORIDES ThB<sub>4</sub>, ThB<sub>6</sub> AND ThB<sub>12</sub>.
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- Journal of Structural Chemistry, 2022, v. 63, n. 12, p. 1943, doi. 10.1134/S0022476622120058
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Computational study of osmabenzyne: The solvent effects on the structure and spectroscopic properties (IR, NMR).
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- Journal of Structural Chemistry, 2017, v. 58, n. 7, p. 1324, doi. 10.1134/S0022476617070083
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Spectroscopic characterization, X-ray structure and DFT studies on 4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-N-methylthiazol-2-amine.
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- Journal of Structural Chemistry, 2015, v. 56, n. 7, p. 1342, doi. 10.1134/S002247661507015X
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- Article
Disiline-doped boron nitride nanotubes: A computational study.
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- Journal of Structural Chemistry, 2014, v. 55, n. 4, p. 629, doi. 10.1134/S0022476614040064
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- Article
The nature of the electronic states and photoelectron spectra of oxyanion crystals.
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- Journal of Structural Chemistry, 2009, v. 50, n. 6, p. 1021, doi. 10.1007/s10947-009-0151-7
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Theoretical studies on excited state proton transfer tautomerism reaction and spectroscopic properties of 8-hydroxyquinoline monomers and dimers.
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- Journal of Structural Chemistry, 2009, v. 50, n. 4, p. 606, doi. 10.1007/s10947-009-0095-y
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- Article
Intramolecular rearrangements of β-diketonates of metals. A non-emprical study of the structure of Y(MDA)<sub>3</sub> and La(MDA)<sub>3</sub> complexes.
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- Journal of Structural Chemistry, 2007, v. 48, n. 3, p. 417, doi. 10.1007/s10947-007-0063-3
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Use of the ion polarization theory to interpret certain regularities of changes in characteristics and properties of inorganic compounds.
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- Journal of Structural Chemistry, 2006, v. 47, n. 5, p. 813, doi. 10.1007/s10947-006-0396-3
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- Article
Charge states and hyperfine interaction parameters in perovskite SrFeO<sub>3</sub>.
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- Journal of Structural Chemistry, 2006, v. 47, n. 3, p. 553, doi. 10.1007/s10947-006-0335-3
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- Article
Characteristic X-Radiation and orbital radii of chemical elements.
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- Fibre Chemistry, 2009, v. 41, n. 4, p. 251, doi. 10.1007/s10692-010-9171-5
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Radiation line spectra and orbit radii of the hydrogen atom.
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- Fibre Chemistry, 2009, v. 41, n. 1, p. 60, doi. 10.1007/s10692-009-9108-z
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- Article
Author Correction: Long-ranged Cu-based order with dz2 orbital character at a YBa2Cu3O7/manganite interface.
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- 2021
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- Correction Notice
Two-dimensional higher-order topology in monolayer graphdiyne.
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- NPJ Quantum Materials, 2020, v. 5, n. 1, p. 1, doi. 10.1038/s41535-019-0206-8
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- Article
Enhanced nematic fluctuations near an antiferromagnetic Mott insulator and possible application to high-T<sub>c</sub> cuprates.
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- NPJ Quantum Materials, 2019, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41535-018-0143-y
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- Article
Measurement of the atomic orbital composition of the near-fermi-level electronic states in the lanthanum monopnictides LaBi, LaSb, and LaAs.
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- NPJ Quantum Materials, 2018, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41535-018-0094-3
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- Article
Boosting proximity spin–orbit coupling in graphene/WSe<sub>2</sub> heterostructures via hydrostatic pressure.
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- NPJ 2D Materials & Applications, 2021, v. 5, n. 1, p. 1, doi. 10.1038/s41699-021-00262-9
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- Article
Conformational Analysis of Gentiobiose Using Genetic Algorithm Search and GIAO DFT Calculations with C CPMAS NMR as a Verification Method.
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- Journal of Carbohydrate Chemistry, 2015, v. 34, n. 3, p. 145, doi. 10.1080/07328303.2015.1016230
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- Article
Structures, fundamental properties, and potential applications of low-dimensional C<sub>60</sub> polymers and other nanocarbons: a review.
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- Science & Technology of Advanced Materials, 2024, v. 25, n. 1, p. 1, doi. 10.1080/14686996.2024.2346068
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- Article
Adaptive finite differencing in high accuracy electronic structure calculations.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01203-y
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- Article
Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01041-4
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- Article
Novel nonperipheral octa-3-hydroxypropylthio substituted metallo-phthalocyanines: synthesis, characterization, and investigation of their electrochemical, photochemical and computational properties.
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- Turkish Journal of Chemistry, 2021, v. 45, n. 1, p. 143, doi. 10.3906/kim-2008-48
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- Article
PRESSURE-INDUCED CHANGE OF d-d LUMINESCENCE ENERGIES, VIBRONIC STRUCTURE AND BAND INTENSITIES IN TRANSITION METAL COMPLEXES.
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- Comments on Inorganic Chemistry, 2005, v. 26, n. 5-6, p. 233, doi. 10.1080/02603590500403909
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- Article
Manganites at low temperatures and light doping: band approach and percolation.
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- JETP Letters, 1998, v. 67, n. 11, p. 985, doi. 10.1134/1.567783
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- Article
Robert Rosen's Anticipatory Systems Theory: The Science of Life and Mind.
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- Mathematics (2227-7390), 2022, v. 10, n. 22, p. 4172, doi. 10.3390/math10224172
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- Article
Boosting Atomic Orbit Search Using Dynamic-Based Learning for Feature Selection.
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- Mathematics (2227-7390), 2021, v. 9, n. 21, p. 2786, doi. 10.3390/math9212786
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- Article
Geometric Deep Learning for Design of Catalysts and Molecules.
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- Doklady Mathematics, 2022, v. 106, p. S63, doi. 10.1134/S1064562422060151
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- Article
Homogeneous statistical distributions of exoplanets over their dynamic parameters.
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- Cosmic Research, 2010, v. 48, n. 4, p. 371, doi. 10.1134/S0010952510040106
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- Article
Thiadiazole-2-Thiol-5-Thione and 2,5-Dimercapto-1,3,4-Thiadiazol Tautomerism, Conformational Stability, Vibrational Assignments, Inhibitor Efficiency and Quantum Chemical Calculations.
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- Zeitschrift für Physikalische Chemie, 2020, v. 234, n. 3, p. 415, doi. 10.1515/zpch-2018-1346
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- Article
Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study.
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- Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 883, doi. 10.1515/zpch-2015-0709
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- Article
An optimisation approach for mechanical and durability properties of hybrid fibre-reinforced concrete using steel and sisal fibres.
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- European Journal of Environmental & Civil Engineering, 2024, v. 28, n. 5, p. 993, doi. 10.1080/19648189.2023.2238223
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- Article
Spin-Hall conductivity and optical characteristics of noncentrosymmetric quantum spin Hall insulators: the case of PbBiI.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-77403-9
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- Article
REVEALING PRE-SERVICE CHEMISTRY TEACHERS' CONCEPTIONS OF HYDROGEN ATOMIC ORBITALS USING OPEN-ENDED TESTS: A CASE STUDY IN INDONESIA.
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- Periódico Tchê Química, 2019, v. 16, n. 32, p. 250, doi. 10.52571/ptq.v16.n32.2019.268_periodico32_pgs_250_256.pdf
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- Article
UTILIZANDO PLOTAGEM DE EQUAÇAO BASEADA EM ANDROID COMO FERRAMENTAS PARA O ENSINO E APRENDIZAGEM DE ORBITAIS ATÔMICOS.
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- Periódico Tchê Química, 2018, v. 15, n. 30, p. 397
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- Article