Found: 14
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Theoretical calculations of proton affinities of azines. Prediction of the relative basicities and preferred protonation sites.
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- Journal of Computational Chemistry, 1988, v. 9, n. 7, p. 784, doi. 10.1002/jcc.540090709
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- Article
Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1832-x
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- Article
Structure and Dynamics of Methyl-substituted Beryllocene: [Be(C<sub>5</sub>Me<sub>5</sub>)<sub>2</sub>].
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 480, doi. 10.1007/s00214-006-0084-6
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- Article
Understanding the Photocatalytic Properties of Pt/CeO<sub>x</sub>/TiO<sub>2</sub>: Structural Effects on Electronic and Optical Properties.
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- ChemPhysChem, 2019, v. 20, n. 12, p. 1624, doi. 10.1002/cphc.201900141
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Theoretical models for γ-Al<sub>2</sub>O<sub>3</sub> (110) surface hydroxylation: An ab initio embedded cluster study.
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- International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 359, doi. 10.1002/(SICI)1097-461X(1998)70:2<359::AID-QUA12>3.0.CO;2-7
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First principles study of Na adsorption on TiO<sub>2</sub> (110) surface.
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- International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 351, doi. 10.1002/(SICI)1097-461X(1998)70:2<351::AID-QUA11>3.0.CO;2-F
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Spectroscopic properties and potential energy curves of some low-lying electronic states of AlO, AlO<sup>+</sup>, LaO, and LaO<sup>+</sup>: An ab initio CASSCF study.
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- International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1329, doi. 10.1002/qua.560520608
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Synthesis, Solid-State Structure, and Bonding Analysis of the Beryllocenes [Be(C<sub>5</sub>Me<sub>4</sub>H)<sub>2</sub>], [Be(C<sub>5</sub>Me<sub>5</sub>)<sub>2</sub>], and [Be(C<sub>5</sub>Me<sub>5</sub>)(C<sub>5</sub>Me<sub>4</sub>H)].
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- Chemistry - A European Journal, 2003, v. 9, n. 18, p. 4452, doi. 10.1002/chem.200304876
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Supramolecular Interactions as Determining Factors of the Geometry of Metallic Building Blocks: Tetracarboxylate Dimanganese SpeciesThis work was supported by DGESIC (BQU2001-3715) and the Junta de Andalucía, and by EC RTN QUEMOLNA (FP6-504880) and the Italian MIUR with an FIRB grant. We thank Dante Masi for technical assistance with the X-ray analyses.
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- Angewandte Chemie, 2005, v. 117, n. 22, p. 3495, doi. 10.1002/ange.200462965
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- Article
Supramolecular Interactions as Determining Factors of the Geometry of Metallic Building Blocks: Tetracarboxylate Dimanganese SpeciesThis work was supported by DGESIC (BQU2001-3715) and the Junta de Andalucía, and by EC RTN QUEMOLNA (FP6-504880) and the Italian MIUR with an FIRB grant. We thank Dante Masi for technical assistance with the X-ray analyses.
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- Angewandte Chemie International Edition, 2005, v. 44, n. 22, p. 3429, doi. 10.1002/anie.200462965
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- Article
Parallel computation of second derivatives of RHF energy on distributed memory computers.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 159, doi. 10.1002/(SICI)1096-987X(19970130)18:2<159::AID-JCC2>3.0.CO;2-U
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- Article
TiO nanotubes sensitized with CdSe quantum dots.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2185-9
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- Article
Graphenes as Efficient Metal-Free Fenton Catalysts.
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- Chemistry - A European Journal, 2015, v. 21, n. 34, p. 11966, doi. 10.1002/chem.201501533
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Thiodiacetate-Manganese Chemistry with N ligands: Unique Control of the Supramolecular Arrangement over the Metal Coordination Mode.
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- Chemistry - A European Journal, 2011, v. 17, n. 38, p. 10600, doi. 10.1002/chem.201100988
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- Article