Works matching DE "ATOMIC orbitals"
Results: 897
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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Effective participation of wind turbines in frequency control of a two-area power system using coot optimization.
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- Protection & Control of Modern Power Systems, 2023, v. 8, n. 1, p. 1, doi. 10.1186/s41601-023-00289-8
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Empirical DFT Model to Predict Triplet Quantum Yield Through Singlet Oxygen Yields.
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- ChemPhotoChem, 2022, v. 6, n. 3, p. 1, doi. 10.1002/cptc.202100205
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Fine Tuning of the HOMO–LUMO Gap of 6‐(Thiophen‐2‐yl) indolizino[3,2‐c]quinolines and their Self‐Assembly to Form Fluorescent Organic Nanoparticles: Rational Design and Theoretical Calculations.
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- ChemPhotoChem, 2021, v. 5, n. 1, p. 58, doi. 10.1002/cptc.202000099
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Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 739, doi. 10.1002/cptc.201900161
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Electronic Structure of Surfaces in GeSe Layered Semiconductor.
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- Turkish Journal of Physics, 2007, v. 31, n. 2, p. 77
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Cup-shaped E , E -stilbenophane: synthesis, crystal structure and supramolecular chemistry.
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- Supramolecular Chemistry, 2012, v. 24, n. 9, p. 653, doi. 10.1080/10610278.2012.678359
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Quantum-chemical study of organoxenon molecules Xe(CF<sub>3</sub>)<sub>2</sub> and FXeCF<sub>3</sub>.
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- Russian Journal of Organic Chemistry, 2004, v. 40, n. 12, p. 1757, doi. 10.1007/s11178-005-0094-1
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<sup>13</sup>C-<sup>13</sup>C Spin-Spin Coupling Constants in Structural Studies: XXXIV. Nonempirical Calculations: Small Heterocycles.
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- Russian Journal of Organic Chemistry, 2003, v. 39, n. 11, p. 1618, doi. 10.1023/B:RUJO.0000013137.36900.82
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Quantum-Chemical Study of Methyl Phenyl Sulfide.
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- Russian Journal of Organic Chemistry, 2003, v. 39, n. 10, p. 1412, doi. 10.1023/B:RUJO.0000010555.09779.56
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The Bond Nature in the AsCl<sub>3</sub>–POCl<sub>3</sub> System According to ab initio Calculation Data.
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- Russian Journal of General Chemistry, 2021, v. 91, n. 12, p. 2380, doi. 10.1134/S1070363221120045
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Nature of coordination bond in silatranes and its formation dynamics according to the ab initio calculations.
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- Russian Journal of General Chemistry, 2014, v. 84, n. 1, p. 70, doi. 10.1134/S1070363214010101
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Synthesis of the europium organic phosphate and phosphoramide complexes.
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- Russian Journal of General Chemistry, 2012, v. 82, n. 10, p. 1654, doi. 10.1134/S1070363212100040
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Formation of frontier orbitals and the nature of electron transitions in dication-polyenes, analogs of cyanine dyes.
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- Russian Journal of General Chemistry, 2009, v. 79, n. 11, p. 2393, doi. 10.1134/S1070363209110188
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An ab initio study of atomic interactions in monosubstituted benzenes.
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- Russian Journal of General Chemistry, 2006, v. 76, n. 11, p. 1769, doi. 10.1134/S107036320611017X
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A Decisive Role of Si and Ge Energy Levels in the Process of Pore Formation during Electrochemical Etching in Hydrofluoric Acid Solutions.
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- Doklady Chemistry, 2020, v. 495, n. 1, p. 178, doi. 10.1134/S001250082011004X
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Structure of endohedral clusters AuM.
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- Doklady Chemistry, 2015, v. 462, n. 1, p. 115, doi. 10.1134/S0012500815050031
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Nb12+—niobespherene: a full-metal hollow-cage cluster with superatomic stability and resistance to CO attack.
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- National Science Review, 2023, v. 10, n. 3, p. 1, doi. 10.1093/nsr/nwac197
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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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A chemical perspective on high pressure crystal structures and properties.
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- National Science Review, 2020, v. 7, n. 1, p. 149, doi. 10.1093/nsr/nwz144
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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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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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Influence of Vacancy Defects on the Interfacial Structural and Optoelectronic Properties of ZnO/ZnS Heterostructures for Photocatalysis.
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- Catalysts (2073-4344), 2023, v. 13, n. 8, p. 1199, doi. 10.3390/catal13081199
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Spectroscopic, computational DFT, in vitro, and molecular docking investigations of newly isolated 2, 3, 9, and 10-tetrahydroacridin-3-one from the methanolic extract of nilavembu kudineer chooranam.
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- Research on Chemical Intermediates, 2023, v. 49, n. 6, p. 2669, doi. 10.1007/s11164-022-04906-3
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Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory.
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- Nature Communications, 2023, v. 14, p. 1, doi. 10.1038/s41467-022-35694-4
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Improved bounds on Lorentz violation from composite pulse Ramsey spectroscopy in a trapped ion.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-34818-0
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SYNTHESIS, DFT, SPECTROSCOPIC CHARACTERISATION (FT-IR, FT-RAMAN, NMR AND UV-VISIBLE) AND MOLECULAR DOCKING INVESTIGATION OF 3-(4-BROMOPHENYL)-1-(THIOPHEN-2-YL) PROP-2-EN-1 ONE.
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- Rasayan Journal of Chemistry, 2019, v. 12, n. 4, p. 2149, doi. 10.31788/RJC.2019.1245436
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Hybridization: A Chemical Bonding Nature of Atoms.
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- Chinese Journal of Chemistry, 2017, v. 35, n. 9, p. 1452, doi. 10.1002/cjoc.201700425
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Synthesis, Characterization and Theoretical Calculations of a Novel Azo Derivative with In Vitro and In Silico Biological Studies.
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- Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2021, v. 46, n. 6, p. 5567, doi. 10.1007/s13369-020-05104-2
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DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione.
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- Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2011, v. 36, n. 4, p. 607, doi. 10.1007/s13369-011-0059-3
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Synthesis, characterization, antioxidant activities and DFT calculations of 2,4-bis (2-hydroxy-3-methoxy benzaldehyde) diiminotoluene Schiff base.
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- Journal of the Iranian Chemical Society, 2023, v. 20, n. 4, p. 897, doi. 10.1007/s13738-022-02713-6
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Synthesis, molecular structure, DFT calculations and biological activity of acetoxy linearol.
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- Journal of the Iranian Chemical Society, 2020, v. 17, n. 7, p. 1765, doi. 10.1007/s13738-020-01943-w
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Synthesis, characterization, DFT and molecular docking studies for novel 1,5-diphenylpenta-1,4-dien-3-one O-benzyl oximes.
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- Journal of the Iranian Chemical Society, 2019, v. 16, n. 10, p. 2243, doi. 10.1007/s13738-019-01697-0
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Use of One-Range Addition Theorems in Terms of ψ<sup>α</sup>-ETO for ψ<sup>α</sup>-ETO and Coulomb-Yukawa Like Correlated Interaction Potentials with Integer and Noninteger Indices in Evaluation of Multicenter Multielectron Integrals.
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- Journal of the Iranian Chemical Society, 2011, v. 8, n. 3, p. 643, doi. 10.1007/BF03245895
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Comment on "Fourier transform of hydrogen-type atomic orbitals".
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- Canadian Journal of Physics, 2019, v. 97, n. 12, p. 1349, doi. 10.1139/cjp-2019-0046
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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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Local density approximation description of electronic properties of wurtzite cadmium sulfide (w-CdS).
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- Canadian Journal of Physics, 2011, v. 89, n. 3, p. 319, doi. 10.1139/P11-023
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Theoretical calculation of the electronic states with spin–orbit effects of the molecule LiCs.
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- Canadian Journal of Physics, 2009, v. 87, n. 10, p. 1079, doi. 10.1139/P09-070
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Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 10, p. 8947, doi. 10.3390/ijms24108947
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Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 1, p. 25, doi. 10.3390/ijms24010025
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The Valence Band Structure of the [Ni(Salen)] Complex: An Ultraviolet, Soft X-ray and Resonant Photoemission Spectroscopy Study.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 11, p. 6207, doi. 10.3390/ijms23116207
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Parametrizing the Spatial Dependence of 1 H NMR Chemical Shifts in π-Stacked Molecular Fragments.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 21, p. 7908, doi. 10.3390/ijms21217908
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Multi-dimensional wavelets for scalable image decomposition: Orbital wavelets.
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- International Journal of Wavelets, Multiresolution & Information Processing, 2020, v. 18, n. 5, p. N.PAG, doi. 10.1142/S0219691320500381
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Synthesis of Triangular Tripalladium Cations as Noble-Metal Analogues of the Cyclopropenyl Cation.
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- Angewandte Chemie, 2014, v. 126, n. 7, p. 2018, doi. 10.1002/ange.201310204
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Computational analysis of strain-induced electronic and optical properties of Zn3As2.
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- Journal of Materials Science, 2020, v. 55, n. 12, p. 5099, doi. 10.1007/s10853-019-04331-9
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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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Structure, bonding, stability, electronic, thermodynamic and thermoelectric properties of six different phases of indium nitride.
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- Journal of Materials Science, 2018, v. 53, n. 11, p. 8302, doi. 10.1007/s10853-018-2176-9
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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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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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