Works matching Atomic orbitals
Results: 1729
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
Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2386-x
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Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion.
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- Journal of Mathematical Chemistry, 2013, v. 51, n. 10, p. 2687, doi. 10.1007/s10910-013-0230-z
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Unified treatment of complex and real rotation-angular functions for two-center overlap integrals over arbitrary atomic orbitals.
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- Journal of Mathematical Chemistry, 2011, v. 49, n. 5, p. 1011, doi. 10.1007/s10910-010-9792-1
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- Article
Atomic Orbital Search Algorithm for Efficient Maximum Power Point Tracking in Partially Shaded Solar PV Systems.
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- Processes, 2023, v. 11, n. 9, p. 2776, doi. 10.3390/pr11092776
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Orthogonal natural atomic orbitals form an appropriate one-electron basis for expanding CASSCF wave functions into localized bonding schemes and their weights.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2013, doi. 10.1002/jcc.20718
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Spin‐resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO<sub>3</sub> perovskite.
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- Acta Crystallographica. Section A, Foundations & Advances, 2021, v. 77, n. 2, p. 96, doi. 10.1107/S205327332001637X
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Evaluation of Urban Green Building Design Schemes to Achieve Sustainability Based on the Projection Pursuit Model Optimized by the Atomic Orbital Search.
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- Sustainability (2071-1050), 2022, v. 14, n. 17, p. 11007, doi. 10.3390/su141711007
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- Article
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 345, doi. 10.1007/s00214-003-0537-0
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Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1687
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Systematics of Atomic Orbital Hybridization of Coordination Polyhedra: Role of f Orbitals.
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- Molecules, 2020, v. 25, n. 14, p. 3113, doi. 10.3390/molecules25143113
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Fourier transform of hydrogen-type atomic orbitals.
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- Canadian Journal of Physics, 2018, v. 96, n. 7, p. 724, doi. 10.1139/cjp-2017-0728
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From atomic and molecular orbitals to chemical orbitals.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1758, doi. 10.1002/qua.21614
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- Article
On the Angular Independence of Sets of Atomic Orbitals.
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- Croatica Chemica Acta, 2009, v. 82, n. 1, p. 261
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An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory.
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- Canadian Journal of Chemistry, 2011, v. 89, n. 9, p. 1150, doi. 10.1139/v11-050
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Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 685, doi. 10.1007/s00214-011-0939-3
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Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 281, doi. 10.1007/s00214-007-0308-4
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Entropic bond descriptors from separated output-reduced communication channels in atomic orbital resolution.
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- Journal of Mathematical Chemistry, 2011, v. 49, n. 2, p. 562, doi. 10.1007/s10910-010-9763-6
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- Article
OVERLAP INTEGRALS BETWEEN ATOMIC ORBITALS WITH PIECEWISE POLYNOMIAL RADIAL PART EVALUATED IN PROLATE SPHEROIDAL COORDINATES.
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- Acta Physica Polonica B, 2008, v. 39, n. 4, p. 923
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- Article
Experimental Identification of Atomic Orbital Contributions to SnS Valence Band using Polarization‐Dependent Angle‐Resolved Photoemission Spectroscopy.
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- Physica Status Solidi (B), 2023, v. 260, n. 4, p. 1, doi. 10.1002/pssb.202200408
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Experimental Identification of Atomic Orbital Contributions to SnS Valence Band using Polarization‐Dependent Angle‐Resolved Photoemission Spectroscopy.
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- Physica Status Solidi (B), 2023, v. 260, n. 4, p. 1, doi. 10.1002/pssb.202200408
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- Article
The Gaussian Atomic Orbital Multiplied by a Field-Dependent Gauge Phase for the Hydrogen Molecular Ion in Non-aligned Magnetic Fields.
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- Few-Body Systems, 2016, v. 57, n. 1, p. 71, doi. 10.1007/s00601-015-1029-1
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The Recently Claimed Observation of Atomic Orbitals and Some Related Philosophical Issues.
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- Philosophy of Science, 2001, v. 68, n. 3
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Unprecedented strong and reversible atomic orbital hybridization enables a highly stable Li–S battery.
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- National Science Review, 2022, v. 9, n. 7, p. 1, doi. 10.1093/nsr/nwac078
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FUSION RATE IN μtt IN MUONIC MOLECULAR ION USING LINEAR COMBINATION OF ATOMIC ORBITAL METHOD.
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- International Journal of Modern Physics E: Nuclear Physics, 2011, v. 20, n. 3, p. 629, doi. 10.1142/S0218301311018113
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Wannier-type atomic orbitals for periodic systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 19, doi. 10.1007/s00214-005-0639-y
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Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources.
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- ChemistryOpen, 2016, v. 5, n. 2, p. 94, doi. 10.1002/open.201500192
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Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals.
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- Molecular Physics, 2010, v. 108, n. 3/4, p. 477, doi. 10.1080/00268970903580133
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The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium.
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- Molecular Physics, 2000, v. 98, n. 16, p. 1227, doi. 10.1080/00268970050080582
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Atomic-orbital-symmetry based σ-, π-, and δ-decomposition analysis of bond orders.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 11, p. 2581, doi. 10.1002/qua.21978
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Driving range estimation for electric bus based on atomic orbital search and back propagation neural network.
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- IET Intelligent Transport Systems (Wiley-Blackwell), 2024, v. 18, p. 2884, doi. 10.1049/itr2.12592
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First-Principles Linear Combination of Atomic Orbitals Calculations of K 2 SiF 6 Crystal: Structural, Electronic, Elastic, Vibrational and Dielectric Properties.
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- Materials (1996-1944), 2024, v. 17, n. 19, p. 4865, doi. 10.3390/ma17194865
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Relaxation Effect of Basis Orbitals on the Properties of Atomic and Molecular Hydrogen Systems.
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- Journal of Structural Chemistry, 2004, v. 45, n. 6, p. 929, doi. 10.1007/s10947-005-0081-y
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Linear Combination of Atomic Orbitals Approximation in Nanocrystalline Yittria-Stabilized Zirconia Synthesized by Citrate–Nitrate Gel Combustion Process.
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- Journal of the American Ceramic Society, 2008, v. 91, n. 3, p. 934, doi. 10.1111/j.1551-2916.2007.02218.x
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Performance of hybrid functional in linear combination of atomic orbitals scheme in predicting electronic response in spinel ferrites ZnFe2O4 and CdFe2O4.
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- Journal of Materials Science, 2020, v. 55, n. 9, p. 3912, doi. 10.1007/s10853-019-04289-8
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An optimal concentric circular antenna array design using atomic orbital search for communication systems.
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- Frequenz, 2024, v. 78, n. 9/10, p. 543, doi. 10.1515/freq-2023-0432
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MO‐LCAO approach and ab initio computations.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2014, doi. 10.1002/qua.20971
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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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Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1942-5
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Rehybridization of the Atomic Orbitals and the Field Electron Emission from Nanostructured Carbon.
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- Journal of Experimental & Theoretical Physics, 2001, v. 93, n. 4, p. 846, doi. 10.1134/1.1420454
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Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences.
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- Molecular Physics, 2005, v. 103, n. 15/16, p. 2061, doi. 10.1080/00268970500130183
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Generalized hybrid atomic orbitals.
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- Molecular Physics, 1996, v. 88, n. 4, p. 1077, doi. 10.1080/00268979609484494
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Charles S. McCaw: Orbitals with applications in atomic spectra, 2nd edition: World Scientific Press, Singapore, 2020.
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- 2021
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- Book Review
Quantum physics: Direct view of atomic orbitals.
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- Nature, 2013, v. 498, n. 7452, p. 9, doi. 10.1038/498009d
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- Article
Correction to: On the effectiveness of exponential type orbitals with hyperbolic cosine functions in atomic calculations.
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- 2018
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- Erratum
On the effectiveness of exponential type orbitals with hyperbolic cosine functions in atomic calculations.
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- Journal of Mathematical Chemistry, 2017, v. 55, n. 9, p. 1849, doi. 10.1007/s10910-017-0764-6
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Calculation of Angle of Twist, Eigen values and Atomic Orbital Election Population in 2, 3 & 4 Amido Pyrans by DFT method.
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- Journal of Ultra Chemistry (Chemistry, Chemical Sciences Chemical Engineering), 2019, v. 15, n. 4, p. 43, doi. 10.22147/juc/150401
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Transformation of Bloch representation into atomic orbital representation and combined matrix element calculation technique for spatially bounded basis functions in crystals.
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- Journal of Structural Chemistry, 2005, v. 46, n. 1, p. 1, doi. 10.1007/s10947-006-0001-9
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Basis Set Orbital Relaxation in Atomic and Molecular Hydrogen Systems.
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- Journal of Structural Chemistry, 2004, v. 45, n. 6, p. 923, doi. 10.1007/s10947-005-0080-z
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- Article