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RESEARCH PAPER · Magnetic Resonance in Chemistry · 2010

Density-functional computation of 93Nb NMR chemical shifts

Michæl Bühl, Bernd Wrackmeyer

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Density-functional computation of 93Nb NMR chemical shiftsOriginalNMR spectroscopy: quantum‐chemical calculations100Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid45TDDFT studies on the structures and ECD spectra of chiral bisarylimidos bearing different lengths of o-alkoxy chain-substituted polyoxomolybdates12Applications of nuclear shielding0Theoretical and physical aspects of nuclear shielding2Aggregation and Solvation of Chiral N,P‐Amide Ligands in Coordinating Solvents: A Computational and NMR Spectroscopic Study12Fluorinated Weakly Coordinating Anions [M(hfip)6]– (M = Nb, Ta): Syntheses, Structural Characterizations and Computations18Conformational and NMR study of some furan derivatives by DFT methods2Application of 93Nb NMR spectroscopy to (silox)3Nb(Xn/Lm) complexes (silox =tBu3SiO): Where does (silox)3Nb(NN)Nb(silox)3 appear?13Multinuclear solid-state magnetic resonance study of oxo-bridged diniobium and quadruply-bonded dimolybdenum carboxylate clusters9Heterobimetallic Alkoxides [CdIIMV(OiPr)7]2 (M = Nb, Ta) as Potential Precursors to Pyrochlore Cd2M2O74Condensation of ammonium niobium oxalate studied by NMR crystallography and X-ray powder diffraction7Ethylene-Bridged Hexadentate Bis(amidines) and Bis(amidinates) with Variable Binding Sites16Approaching Dissolved Species in Ammonoacidic GaN Crystal Growth: A Combined Solution NMR and Computational Study10Organometallic Complexes of Group 5 With π-Acidic Ligands2Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei22Solution NMR of transition metal complexes693Nb NMR Characterization of Nb(V) Perfluoropinacolate Complexes and Their Reactivity3

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  1. NMR spectroscopy: quantum‐chemical calculations

    Wiley Interdisciplinary Reviews Computational Molecular Science · 2011-05-11

    Michæl Bühl, Tanja van Mourik

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  2. Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid

    Journal of Chemical Theory and Computation · 2011-12-16

    Ragnar Björnsson, Michæl Bühl

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  3. TDDFT studies on the structures and ECD spectra of chiral bisarylimidos bearing different lengths of o-alkoxy chain-substituted polyoxomolybdates

    Journal of Molecular Graphics and Modelling · 2012-02-04

    Jianping Wang, Li‐Kai Yan, Guochun Yang, Wei Guan, Zhong‐Min Su

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  4. Applications of nuclear shielding

    Royal Society of Chemistry eBooks · 2012-03-06

    Shigeki Kuroki, Tsunenori Kameda, Hidekazu Yasunaga

    Read original paper ↗ ·

  5. Theoretical and physical aspects of nuclear shielding

    Royal Society of Chemistry eBooks · 2012-03-06

    Cynthia Juan Jameson, Angel C. de Dios

    Read original paper ↗ ·

  6. Aggregation and Solvation of Chiral N,P‐Amide Ligands in Coordinating Solvents: A Computational and NMR Spectroscopic Study

    ChemPlusChem · 2012-07-03

    Petra Rönnholm, Sten O. Nilsson Lill, Jürgen Gräfenstein, Per‐Ola Norrby, Mariell Pettersson, Göran Hilmersson

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  7. Fluorinated Weakly Coordinating Anions [M(hfip)6]– (M = Nb, Ta): Syntheses, Structural Characterizations and Computations

    Zeitschrift für anorganische und allgemeine Chemie · 2013-02-28

    Ulrich P. Preiss, Gunther Steinfeld, Harald Scherer, Anna M. T. Erle, Boumahdi Benkmil, Anne Kraft, Ingo Krossing

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  8. Conformational and NMR study of some furan derivatives by DFT methods

    Journal of Molecular Modeling · 2013-08-21

    David Santos‐Carballal, Reynier Suardíaz, Rachel Crespo‐Otero, Leandro González, Carlos Pérez

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  9. Application of 93Nb NMR spectroscopy to (silox)3Nb(Xn/Lm) complexes (silox =tBu3SiO): Where does (silox)3Nb(NN)Nb(silox)3 appear?

    Polyhedron · 2015-10-23

    Elliott B. Hulley, Valerie A. Williams, Kurt F. Hirsekorn, Peter T. Wolczanski, Kyle M. Lancaster, Emil B. Lobkovsky

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  10. Multinuclear solid-state magnetic resonance study of oxo-bridged diniobium and quadruply-bonded dimolybdenum carboxylate clusters

    Solid State Nuclear Magnetic Resonance · 2016-12-07

    Libor Kobera, Scott A. Southern, Jamie M. Frost, David L. Bryce

    Read original paper ↗ ·

  11. Heterobimetallic Alkoxides [CdIIMV(OiPr)7]2 (M = Nb, Ta) as Potential Precursors to Pyrochlore Cd2M2O7

    European Journal of Inorganic Chemistry · 2017-06-05

    Rishabh Garg, Corinna Hegemann, Sanjay Mathur

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  12. Condensation of ammonium niobium oxalate studied by NMR crystallography and X-ray powder diffraction

    Catalysis Today · 2019-01-30

    Evgeniy S. Papulovskiy, Sergei D. Kirik, Dzhalil F. Khabibulin, Aleksandr A. Shubin, Valentina M. Bondareva, A. S. Samoilo, Olga B. Lapina

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  13. Ethylene-Bridged Hexadentate Bis(amidines) and Bis(amidinates) with Variable Binding Sites

    The Journal of Organic Chemistry · 2019-09-27

    Connor J. O’Dea, Omar Ugarte Trejo, Janet Arras, Andreas Ehnbom, Nattamai S. P. Bhuvanesh, Michael Stollenz

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  14. Approaching Dissolved Species in Ammonoacidic GaN Crystal Growth: A Combined Solution NMR and Computational Study

    Chemistry - A European Journal · 2020-02-03

    Peter Becker, Tanakorn Wonglakhon, Dirk Zahn, Dietrich Gudat, Rainer Niewa

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  15. Organometallic Complexes of Group 5 With π-Acidic Ligands

    Elsevier eBooks · 2021-02-26

    Fabio Marchetti, Guido Pampaloni

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  16. Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei

    Journal of Chemical Theory and Computation · 2021-12-30

    Caspar Jonas Schattenberg, Morten Lehmann, Michæl Bühl, Martin Kaupp

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  17. Solution NMR of transition metal complexes

    Elsevier eBooks · 2022-01-25

    Zi‐Ling Xue, Tabitha M. Cook

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  18. 93Nb NMR Characterization of Nb(V) Perfluoropinacolate Complexes and Their Reactivity

    Organometallics · 2025-06-09

    Cathlene N. B. Del Rosario, Léa A. Toubiana, Shawn M. Moore, James Halley McNeely, Jeffrey W. Bacon, Linda H. Doerrer

    Read original paper ↗ ·
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