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Diagnosis of the σ-, π- and (σ+π)-Aromaticity by the Shape of the NICS<sub>zz</sub>-Scan Curves and Symmetry-Based Selection Rules.
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- Symmetry (20738994), 2010, v. 2, n. 1, p. 284, doi. 10.3390/sym2010284
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- Article
Turn-On Luminescence Sensing and Real-Time Detection of Traces of Water in Organic Solvents by a Flexible Metal-Organic Framework.
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- Angewandte Chemie International Edition, 2015, v. 54, n. 5, p. 1651, doi. 10.1002/anie.201410612
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- Article
Erratum to: Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT
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- Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2715-0
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- Article
Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2661-x
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- Article
Turn-On Luminescence Sensing and Real-Time Detection of Traces of Water in Organic Solvents by a Flexible Metal-Organic Framework.
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- Angewandte Chemie, 2015, v. 127, n. 5, p. 1671, doi. 10.1002/ange.201410612
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- Article
<sup>195</sup>Pt NMR parameters as strong descriptors in one-parameter QSAR models for platinum-based antitumor compounds.
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- Magnetic Resonance in Chemistry, 2017, v. 55, n. 7, p. 662, doi. 10.1002/mrc.4570
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- Article
Prediction of <sup>195</sup>Pt NMR of photoactivable diazido- and azine-Pt(IV) anticancer agents by DFT computational protocols.
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- Magnetic Resonance in Chemistry, 2017, v. 55, n. 2, p. 145, doi. 10.1002/mrc.4523
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- Article
Prediction of <sup>195</sup>Pt NMR chemical shifts of dissolution products of H<sub>2</sub>[Pt(OH)<sub>6</sub>] in nitric acid solutions by DFT methods: how important are the counter-ion effects?
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- Magnetic Resonance in Chemistry, 2016, v. 54, n. 8, p. 656, doi. 10.1002/mrc.4426
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Design and Assembly of Covalently Functionalised Polyoxofluorovanadate Molecular Hybrids.
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- Chemistry - A European Journal, 2018, v. 24, n. 15, p. 3836, doi. 10.1002/chem.201705730
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- Article
Development of a Ligand Knowledge Base, Part 1: Computational Descriptors for Phosphorus Donor Ligands.
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- Chemistry - A European Journal, 2006, v. 12, n. 1, p. 291, doi. 10.1002/chem.200500891
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- Article
Synthesis and Characterization of New Five-Coordinate Platinum Nitrosyl Derivatives: Density Functional Theory Study of Their Electronic Structure.
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- Chemistry - A European Journal, 2003, v. 9, n. 17, p. 4094, doi. 10.1002/chem.200204627
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- Article
Highly Efficient Sorption of Methyl Orange by a Metal-Organic Resin-Alginic Acid Composite.
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- ChemPlusChem, 2017, v. 82, n. 9, p. 1188, doi. 10.1002/cplu.201700278
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Shedding Light on Intermolecular Metal-Organic Ring Interactions by Theoretical Studies.
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- ChemPlusChem, 2012, v. 77, n. 5, p. 354, doi. 10.1002/cplu.201200018
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- Article
Aquanitrato Complexes of Palladium, Rhodium, and Platinum: A Comparative <sup>15</sup>N NMR and DFT Study.
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- European Journal of Inorganic Chemistry, 2018, v. 2018, n. 5, p. 627, doi. 10.1002/ejic.201701140
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- Article
Diagnosis of magnetoresponsive aromatic and antiaromatic zones in three-membered rings of d- and f-block elements.
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- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 431, doi. 10.1002/jcc.21327
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Mechanistic aspects of the dehydration and dehydrohalogenation of halo-hydroxyformaldoxime conformers. A quantum chemical model study.
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- Journal of Computational Chemistry, 2002, v. 23, n. 13, p. 1266, doi. 10.1002/jcc.10116
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- Article
Trans ligand effects on <sup>195</sup>Pt NMR shielding constants of square planar Pt(II) complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 9, p. N.PAG, doi. 10.1007/s00214-020-02663-3
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Influence of the Nucleophilic Ligand on the Reactivity of Carbonyl Rhenium(I) Complexes towards Methyl Propiolate: A Computational Chemistry Perspective.
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- Molecules, 2020, v. 25, n. 18, p. 4134, doi. 10.3390/molecules25184134
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Theoretical Study of the Structures of 4-(2,3,5,6-Tetrafluoropyridyl)Diphenylphosphine Oxide and Tris(Pentafluorophenyl)Phosphine Oxide: Why Does the Crystal Structure of (Tetrafluoropyridyl)Diphenylphosphine Oxide Have Two Different P=O Bond Lengths?
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- Molecules, 2020, v. 25, n. 12, p. 2778, doi. 10.3390/molecules25122778
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- Article
First-Principles Study of Nitrogen Adsorption and Dissociation on PuH2 (111) Surface.
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- Molecules, 2020, v. 25, n. 8, p. 1891, doi. 10.3390/molecules25081891
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- Article
An Experimental and Density Functional Study of the Interaction of CuII Complexes of Diethylenetriamine (Dien) with Pyridine, Nicotinic Acid, and Nicotinamide: The Crystal Structure of [Cu(dien)(nicotinamide)(NO3)2].
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- European Journal of Inorganic Chemistry, 2006, v. 2006, n. 10, p. 2083
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- Article
An Exploration of the Structural and Bonding Variability in Mixed-Ligand Benzimidazole-2-thione(bromo)(triarylphosphane)dicopper(I) Complexes with Diamond-Shaped Cu2(μ-X)2 Core Structures.
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- European Journal of Inorganic Chemistry, 2005, v. 2005, n. 8, p. 1442
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Synthesis, Spectroscopic Characterization, and Photophysical Studies of Heteroleptic Silver Complexes Bearing 2,9-Bis(styryl)-1,10-phenanthroline Ligands and Bis[(2-diphenylphosphino)phenyl] Ether.
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- Inorganics, 2024, v. 12, n. 5, p. 131, doi. 10.3390/inorganics12050131
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- Article
Electronic structure calculations on multiply charged anions containing M&bond;S bonds (M = Cr, Mo, W) and their heterobimetallic cluster complexes.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 2, p. 418, doi. 10.1002/qua.21087
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Trans‐philicity (trans‐influence/trans‐effect) ladders for square planar platinum(II) complexes constructed by <sup>35</sup>Cl NMR probe.
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- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2550, doi. 10.1002/jcc.26031
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Exploring possible reaction pathways for the o-atom transfer reactions to unsaturated substrates catalyzed by a [Ni-NO<sub>2</sub>] ↔ [Ni-NO] redox couple using DFT methods.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1780, doi. 10.1002/jcc.24818
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Electronic, bonding, and optical properties of 1d [ Cu CN] <sub>n</sub> ( n = 1-10) chains, 2d [ Cu CN] <sub>n</sub> ( n = 2-10) nanorings, and 3d [ Cu <sub>n</sub>( CN) <sub>n</sub>] <sub>m</sub> ( n = 4, m = 2, 3; n = 10, m = 2) tubes studied by DFT/TD-DFT methods
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- Journal of Computational Chemistry, 2015, v. 36, n. 17, p. 1334, doi. 10.1002/jcc.23932
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DFT assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elements.
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- Journal of Computational Chemistry, 2014, v. 35, n. 24, p. 1762, doi. 10.1002/jcc.23684
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Probing the electronic structure, chemical bonding, and excitation spectra of [CuE]<sup>+/0/−</sup> (E = 14 group element) diatomics employing DFT and ab initio methods.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2318, doi. 10.1002/jcc.23065
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Structural, electronic, and magnetoresponsive properties of triangular lanthanide clusters and their free-standing nitrides.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 620, doi. 10.1002/jcc.21648
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Structural, electronic, bonding, magnetic, and optical properties of bimetallic [Ru<sub>n</sub>Au<sub>m</sub>]<sup>0/+</sup> (n + m ≤ 3) clusters.
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- Journal of Computational Chemistry, 2010, v. 31, n. 16, p. 2836, doi. 10.1002/jcc.21575
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