Works matching AU Kaupp, Martin
Results: 133
Hyperfine Coupling Tensors of the Benzosemiquinone Radical Anion from Car–Parrinello Molecular Dynamics.
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- ChemPhysChem, 2007, v. 8, n. 1, p. 69, doi. 10.1002/cphc.200600325
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What Determines the Lewis Acidity of a Bismuthane? Towards Bi‐Based FLPs.
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- Chemistry - A European Journal, 2024, v. 30, n. 57, p. 1, doi. 10.1002/chem.202402154
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Investigation of Isolated IrF<sub>5</sub><sup>−</sup>, IrF<sub>6</sub><sup>−</sup> Anions and M[IrF<sub>6</sub>] (M=Na, K, Rb, Cs) Ion Pairs by Matrix‐Isolation Spectroscopy and Relativistic Quantum‐Chemical Calculations.
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- Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202401015
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Structure and Photophysics of N‐Tolanyl‐phenochalcogenazines and their Radical Cations.
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- Chemistry - A European Journal, 2024, v. 30, n. 19, p. 1, doi. 10.1002/chem.202303782
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Controlling the Activation at Ni<sup>II</sup>−CO<sub>2</sub><sup>2−</sup> Moieties through Lewis Acid Interactions in the Second Coordination Sphere.
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- Chemistry - A European Journal, 2024, v. 30, n. 18, p. 1, doi. 10.1002/chem.202303112
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A 2,2‐Difluoroimidazolidine Derivative for Deoxyfluorination Reactions: Mechanistic Insights by Experimental and Computational Studies.
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- Chemistry - A European Journal, 2023, v. 29, n. 58, p. 1, doi. 10.1002/chem.202301556
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Hydrogen Bonding in Platinum Indolylphosphine Polyfluorido and Fluorido Complexes.
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- Chemistry - A European Journal, 2023, v. 29, n. 7, p. 1, doi. 10.1002/chem.202202768
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The Use of Bridging Ligand Substituents to Bias the Population of Localized and Delocalized Mixed‐Valence Conformers in Solution.
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- Chemistry - A European Journal, 2022, v. 28, n. 44, p. 1, doi. 10.1002/chem.202200926
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Synthesis of Intramolecular P/Al‐Based Frustrated Lewis Pairs via Aluminum‐Tin‐Exchange and their Reactivity toward CO<sub>2</sub>.
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- Chemistry - A European Journal, 2022, v. 28, n. 25, p. 1, doi. 10.1002/chem.202200404
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Investigation of Molecular Iridium Fluorides IrF<sub>n</sub> (n=1–6): A Combined Matrix‐Isolation and Quantum‐Chemical Study.
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- Chemistry - A European Journal, 2022, v. 28, n. 22, p. 1, doi. 10.1002/chem.202104005
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Quanteninterferenz in gemischtvalenten Komplexen: Modifikation elektronischer Kopplung durch Substituenteneffekte.
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- Angewandte Chemie, 2022, v. 134, n. 45, p. 1, doi. 10.1002/ange.202211000
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Ein neutrales 1,4‐Diborabenzol als π‐Ligand in Actinoidkomplexen.
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- Angewandte Chemie, 2020, v. 132, n. 31, p. 13209, doi. 10.1002/ange.202004501
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C−H and C−F Bond Activation Reactions of Fluorinated Propenes at Rhodium: Distinctive Reactivity of the Refrigerant HFO‐1234yf.
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- Angewandte Chemie, 2019, v. 131, n. 31, p. 10798, doi. 10.1002/ange.201902872
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Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set.
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- Molecular Physics, 2016, v. 114, n. 7/8, p. 1118, doi. 10.1080/00268976.2016.1139209
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Validation of broken-symmetry density functional methods for the calculation of electron paramagnetic resonance parameters of dinuclear mixed-valence Mn<sup>IV</sup>Mn<sup>III</sup> complexes.
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- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1521, doi. 10.1139/V09-094
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Computation of Hyperfine Tensors for Dinuclear Mn<sup>III</sup>Mn<sup>IV</sup> Complexes by Broken-Symmetry Approaches: Anisotropy Transfer Induced by Local Zero-Field Splitting.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3170, doi. 10.1002/cphc.201100443
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Assessment of higher-order spin-orbit effects on electronic g-tensors of d transition-metal complexes by relativistic two- and four-component methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 715, doi. 10.1007/s00214-011-0951-7
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Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 437, doi. 10.1007/s00214-008-0420-0
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Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 477, doi. 10.1007/s00214-007-0408-1
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Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 4/5, p. 318, doi. 10.1007/s00214-005-0680-x
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Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of <sup>19</sup>F NMR Shifts versus Thermochemistry.
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- ChemistryOpen, 2022, v. 11, n. 12, p. 1, doi. 10.1002/open.202200146
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Advances in local hybrid exchange-correlation functionals: from thermochemistry to magnetic-resonance parameters and hyperpolarizabilities.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2625, doi. 10.1002/qua.22721
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A Trimetallic Gold Boride Complex with a Fluxional Gold-Boron Bond.
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- Angewandte Chemie International Edition, 2009, v. 48, n. 51, p. 9735, doi. 10.1002/anie.200904774
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Inside Cover: Formation and Characterization of the Iridium Tetroxide Molecule with Iridium in the Oxidation State +VIII (Angew. Chem. Int. Ed. 42/2009).
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- Angewandte Chemie International Edition, 2009, v. 48, n. 42, p. 7708, doi. 10.1002/anie.200904022
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Formation and Characterization of the Iridium Tetroxide Molecule with Iridium in the Oxidation State +VIII.
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- Angewandte Chemie International Edition, 2009, v. 48, n. 42, p. 7879, doi. 10.1002/anie.200902733
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Is Allred's [Hg(cyclam)].
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- Angewandte Chemie International Edition, 2008, v. 47, n. 45, p. 8631, doi. 10.1002/anie.200802233
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Unusual Silicon Coordination Polyhedra: Non-VSEPR Structures of Zwitterionic λ.
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- Angewandte Chemie International Edition, 2007, v. 46, n. 37, p. 7001, doi. 10.1002/anie.200700785
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Toward a correct treatment of core properties with local hybrid functionals.
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- Journal of Computational Chemistry, 2023, v. 44, n. 32, p. 2461, doi. 10.1002/jcc.27211
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[TeX<sub>3</sub>]<sup>+</sup> Cations Stabilized by the Weakly Coordinating [Al(OR<sup>F</sup>)<sub>4</sub>]<sup>−</sup> Anion: FIR Spectra, Raman Spectra, and Evaluation of an Abnormal Halogen Dependence of the <sup>125</sup>Te NMR Chemical Shifts
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- ChemPlusChem, 2012, v. 77, n. 8, p. 643, doi. 10.1002/cplu.201200025
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Quantum Interference in Mixed‐Valence Complexes: Tuning Electronic Coupling Through Substituent Effects.
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- Angewandte Chemie International Edition, 2022, v. 61, n. 45, p. 1, doi. 10.1002/anie.202211000
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Stable Actinide π Complexes of a Neutral 1,4‐Diborabenzene.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 31, p. 13109, doi. 10.1002/anie.202004501
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C−H and C−F Bond Activation Reactions of Fluorinated Propenes at Rhodium: Distinctive Reactivity of the Refrigerant HFO‐1234yf.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 31, p. 10688, doi. 10.1002/anie.201902872
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- Article
Can Weakly Coordinating Anions Stabilize Mercury in Its Oxidation State +IV?
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- Chemistry - A European Journal, 2005, v. 11, n. 9, p. 2743, doi. 10.1002/chem.200401130
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Understanding the Conformational Dependence of Spin–Spin Coupling Constants: Through-Bond and Through-Space J(31P,31P) Coupling in Tetraphosphane-1,4-diides [M(L)x]2[P4R4].
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- Chemistry - A European Journal, 2005, v. 11, n. 9, p. 2773, doi. 10.1002/chem.200401111
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On the Relation between π Bonding, Electronegativity, and Bond Angles in High-Valent Transition Metal Complexes.
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- Chemistry - A European Journal, 1999, v. 5, n. 12, p. 3631, doi. 10.1002/(SICI)1521-3765(19991203)5:12<3631::AID-CHEM3631>3.0.CO;2-1
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Novel Complexes with a Short Tungsten-Phosphorus Triple Bond.
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- Chemistry - A European Journal, 1999, v. 5, n. 10, p. 2890, doi. 10.1002/(SICI)1521-3765(19991001)5:10<2890::AID-CHEM2890>3.0.CO;2-#
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The Coordination Chemistry of the CF Group of Fluorocarbons: Thermodynamic Data and Ab Initio Calculations on CF-Metal Ion Interactions.
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- Chemistry - A European Journal, 1999, v. 5, n. 9, p. 2566, doi. 10.1002/(SICI)1521-3765(19990903)5:9<2566::AID-CHEM2566>3.0.CO;2-3
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The Unusual Fluxional Structure of Tetramethyloxotungsten: Quantum Chemical Structure Predictions for the d<sup>0</sup> and d<sup>1</sup> Complexes [MOR<sub>4</sub>] (M=W, Re; R=H, CH<sub>3</sub>).
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- Chemistry - A European Journal, 1998, v. 4, n. 10, p. 2059, doi. 10.1002/(SICI)1521-3765(19981002)4:10<2059::AID-CHEM2059>3.0.CO;2-4
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The Nonoctahedral Structures of d<sup>0</sup>, d<sup>1</sup>, and d<sup>2</sup> Hexamethyl Complexes.
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- Chemistry - A European Journal, 1998, v. 4, n. 9, p. 1678, doi. 10.1002/(SICI)1521-3765(19980904)4:9<1678::AID-CHEM1678>3.0.CO;2-N
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How Do Spin-Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin-Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds.
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- Chemistry - A European Journal, 1998, v. 4, n. 1, p. 118, doi. 10.1002/(SICI)1521-3765(199801)4:1<118::AID-CHEM118>3.0.CO;2-6
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NMR Chemical-Shift Anomaly and Bonding in Piano-Stool Carbonyl and Related Complexes-an Ab Initio ECP/DFT Study.
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- Chemistry - A European Journal, 1996, v. 2, n. 3, p. 348, doi. 10.1002/chem.19960020317
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Ab Initio ECP/DFT Calculation and Interpretation of Carbon and Oxygen NMR Chemical Shift Tensors in Transition-Metal Carbonyl Complexes.
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- Chemistry - A European Journal, 1996, v. 2, n. 1, p. 24, doi. 10.1002/chem.19960020108
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Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond.
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- WIREs: Computational Molecular Science, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1002/wcms.1378
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Electrochemistry and Spin‐Crossover Behavior of Fluorinated Terpyridine‐Based Co(II) and Fe(II) Complexes.
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- European Journal of Inorganic Chemistry, 2023, v. 26, n. 19, p. 1, doi. 10.1002/ejic.202300091
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Bimetallic Carbonyl Complexes Based on Iridium and Rhodium: Useful Tools for Hydrodefluorination Reactions.
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- European Journal of Inorganic Chemistry, 2023, v. 26, n. 13, p. 1, doi. 10.1002/ejic.202300099
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Hydrogen and Halogen Bonding to Au(I) Fluorido Complexes.
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- European Journal of Inorganic Chemistry, 2023, v. 26, n. 2, p. 1, doi. 10.1002/ejic.202200668
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Inside Cover: Silicon Analogues of the RXR-Selective Retinoid Agonist SR11237 (BMS649): Chemistry and Biology (ChemMedChem 7/2009).
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- ChemMedChem, 2009, v. 4, n. 7, p. 1030, doi. 10.1002/cmdc.200990031
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Silicon Analogues of the RXR-Selective Retinoid Agonist SR11237 (BMS649): Chemistry and Biology.
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- ChemMedChem, 2009, v. 4, n. 7, p. 1143, doi. 10.1002/cmdc.200900090
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Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations.
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- Journal of Computational Chemistry, 2016, v. 37, n. 1, p. 93, doi. 10.1002/jcc.24038
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Modeling environmental effects on charge density distributions in polar organometallics: Validation of embedded cluster models for the methyl lithium crystal.
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- Journal of Computational Chemistry, 2010, v. 31, n. 14, p. 2568, doi. 10.1002/jcc.21548
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