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Computer‐Assisted 3D Structure Elucidation (CASE‐3D): The Structural Value of <sup>2</sup>J<sub>CH</sub> in Addition to <sup>3</sup>J<sub>CH</sub> Coupling Constants.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 10, p. 3966, doi. 10.1002/ange.201915103
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- Publication type:
- Article
Computer-Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings.
- Published in:
- Angewandte Chemie, 2017, v. 129, n. 13, p. 3714, doi. 10.1002/ange.201612454
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- Publication type:
- Article
Acetylenic Homocoupling Methodology Towards the Synthesis of 1,3-Butadiynyl Macrocycles: [14<sub>2</sub>]-Alleno-Acetylenic Cyclophanes.
- Published in:
- European Journal of Organic Chemistry, 2014, v. 2014, n. 9, p. 1915, doi. 10.1002/ejoc.201301701
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- Publication type:
- Article
Is Enantiomer Assignment Possible by NMR Spectroscopy Using Residual Dipolar Couplings from Chiral Nonracemic Alignment Media?-A Critical Assessment.
- Published in:
- Angewandte Chemie International Edition, 2012, v. 51, n. 33, p. 8388, doi. 10.1002/anie.201107626
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- Publication type:
- Article
Residual Chemical Shift Anisotropy (RCSA): A Tool for the Analysis of the Configuration of Small Molecules.
- Published in:
- Angewandte Chemie International Edition, 2011, v. 50, n. 40, p. 9487, doi. 10.1002/anie.201101784
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- Publication type:
- Article
Structural Discrimination in Small Molecules by Accurate Measurement of Long-Range Proton-Carbon NMR Residual Dipolar Couplings.
- Published in:
- Angewandte Chemie International Edition, 2011, v. 50, n. 33, p. 7576, doi. 10.1002/anie.201101739
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- Publication type:
- Article
Stereochemistry Determination by Powder X-Ray Diffraction Analysis and NMR Spectroscopy Residual Dipolar Couplings.
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- Angewandte Chemie International Edition, 2009, v. 48, n. 31, p. 5670, doi. 10.1002/anie.200900760
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- Publication type:
- Article
Conformational Analysis of the Anti-obesity Drug Lorcaserin in Water: How To Take Advantage of Long-Range Residual Dipolar Couplings.
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- Chemistry - A European Journal, 2013, v. 19, n. 44, p. 14989, doi. 10.1002/chem.201202509
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- Publication type:
- Article
Rotation-Locked 2,6-Pyrido-allenophanes: Characterization of all Stereoisomers.
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- Chemistry - A European Journal, 2012, v. 18, n. 43, p. 13836, doi. 10.1002/chem.201201186
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- Publication type:
- Article
Residual Dipolar Coupling Enhanced NMR Spectroscopy and Chiroptics: A Powerful Combination for the Complete Elucidation of Symmetrical Small Molecules.
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- Chemistry - A European Journal, 2011, v. 17, n. 43, p. 11983, doi. 10.1002/chem.201101385
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- Publication type:
- Article
Dynamics of the Glycosidic Bond: Conformational Space of Lactose.
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- Chemistry - A European Journal, 2011, v. 17, n. 34, p. 9368, doi. 10.1002/chem.201100854
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- Publication type:
- Article
Chiral (2,5)Pyrido[7<sub>4</sub>]allenoacetylenic Cyclophanes: Synthesis and Characterization.
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- Chemistry - A European Journal, 2009, v. 15, n. 26, p. 6495, doi. 10.1002/chem.200900316
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- Publication type:
- Article
An Acrylonitrile‐Based Copolymer Gel as an NMR Alignment Medium for Extraction of Residual Dipolar Couplings of Small Molecules in Aqueous Solution.
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- ChemPlusChem, 2023, v. 88, n. 2, p. 1, doi. 10.1002/cplu.202200446
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- Publication type:
- Article
Integrated Computational Protocol for the Analysis of Quadrupolar Splittings from Natural-Abundance Deuterium NMR Spectra in (Chiral) Oriented Media.
- Published in:
- ChemPhysChem, 2017, v. 18, n. 10, p. 1219, doi. 10.1002/cphc.201700454
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- Publication type:
- Article
Cover Picture: Integrated Computational Protocol for the Analysis of Quadrupolar Splittings from Natural-Abundance Deuterium NMR Spectra in (Chiral) Oriented Media (ChemPhysChem 10/2017).
- Published in:
- ChemPhysChem, 2017, v. 18, n. 10, p. 1217, doi. 10.1002/cphc.201700455
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- Publication type:
- Article
Integrated Computational Protocol for the Analysis of Quadrupolar Splittings from Natural-Abundance Deuterium NMR Spectra in (Chiral) Oriented Media.
- Published in:
- ChemPhysChem, 2017, v. 18, n. 10, p. 1252, doi. 10.1002/cphc.201601423
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- Publication type:
- Article
Conformational Stable Alleno-Acetylenic Cyclophanes Bearing Chiral Axes.
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- Chirality, 2014, v. 26, n. 9, p. 203, doi. 10.1002/chir.22313
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- Publication type:
- Article
Computer-Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings.
- Published in:
- Angewandte Chemie International Edition, 2017, v. 56, n. 13, p. 3660, doi. 10.1002/anie.201612454
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- Publication type:
- Article
Application of anisotropic NMR parameters to the confirmation of molecular structure.
- Published in:
- Nature Protocols, 2019, v. 14, n. 1, p. 217, doi. 10.1038/s41596-018-0091-9
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- Publication type:
- Article
Computer‐Assisted 3D Structure Elucidation (CASE‐3D): The Structural Value of <sup>2</sup>J<sub>CH</sub> in Addition to <sup>3</sup>J<sub>CH</sub> Coupling Constants.
- Published in:
- Angewandte Chemie International Edition, 2020, v. 59, n. 10, p. 3938, doi. 10.1002/anie.201915103
- By:
- Publication type:
- Article
Is Enantiomer Assignment Possible by NMR Spectroscopy Using Residual Dipolar Couplings from Chiral Nonracemic Alignment Media?-A Critical Assessment.
- Published in:
- Angewandte Chemie, 2012, v. 124, n. 33, p. 8512, doi. 10.1002/ange.201107626
- By:
- Publication type:
- Article
Residuale chemische Verschiebungsanisotropie (RCSAs) - ein Parameter zur Konfigurationsanalyse kleiner Moleküle.
- Published in:
- Angewandte Chemie, 2011, v. 123, n. 40, p. 9659, doi. 10.1002/ange.201101784
- By:
- Publication type:
- Article
Structural Discrimination in Small Molecules by Accurate Measurement of Long-Range Proton-Carbon NMR Residual Dipolar Couplings.
- Published in:
- Angewandte Chemie, 2011, v. 123, n. 33, p. 7718, doi. 10.1002/ange.201101739
- By:
- Publication type:
- Article
Deantiaromatization as a Driving Force in an Electrocyclic ReactionThis work was supported by the National Science Foundation to whom we are grateful. We thank Dr. Charles L. Barnes for the acquisition of the X-ray data, the Centro de Supercomputación de Galicia (CESGA) for allocation of computer time, and Halocarbon Products Corp. for fluorinated solvents.
- Published in:
- Angewandte Chemie, 2006, v. 118, n. 12, p. 2000, doi. 10.1002/ange.200503812
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- Publication type:
- Article
Anisotropic NMR data acquisition with a prototype 400 MHz cryogen‐free NMR spectrometer.
- Published in:
- Magnetic Resonance in Chemistry, 2023, v. 61, n. 9, p. 530, doi. 10.1002/mrc.5380
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- Publication type:
- Article
NMR spectral fingerprint patterns as diagnostics for the unambiguous configurational analysis of the classic organo‐gelator 1,3:2,4‐dibenzylidene‐d‐sorbitol (DBS) and its derivatives.
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- Magnetic Resonance in Chemistry, 2021, v. 59, n. 6, p. 608, doi. 10.1002/mrc.5124
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- Publication type:
- Article
Effect of the solvent on the conformation of monocrotaline as determined by isotropic and anisotropic NMR parameters.
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- Magnetic Resonance in Chemistry, 2021, v. 59, n. 5, p. 561, doi. 10.1002/mrc.4968
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- Publication type:
- Article
Single experiment measurement of residual dipolar couplings in aqueous solution using a biphasic bisperylene imide chromonic liquid crystal.
- Published in:
- Magnetic Resonance in Chemistry, 2021, v. 59, n. 4, p. 408, doi. 10.1002/mrc.5120
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- Publication type:
- Article
A DFT/machine‐learning hybrid method for the prediction of <sup>3</sup>J<sub>HCCH</sub> couplings.
- Published in:
- Magnetic Resonance in Chemistry, 2021, v. 59, n. 4, p. 414, doi. 10.1002/mrc.5087
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- Publication type:
- Article
Karplus relationships of the <sup>2</sup>J<sub>HNα</sub> and <sup>3</sup>J<sub>ΗΝβ</sub> couplings in organic azides.
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- Magnetic Resonance in Chemistry, 2021, v. 59, n. 2, p. 187, doi. 10.1002/mrc.5101
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- Publication type:
- Article
How large a <sup>3</sup>J<sub>HCCH</sub> coupling can be? Prediction of giant vicinal couplings in quinonoid systems.
- Published in:
- Magnetic Resonance in Chemistry, 2020, v. 58, n. 8, p. 763, doi. 10.1002/mrc.5037
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- Publication type:
- Article
When not to rely on Boltzmann populations. Automated CASE‐3D structure elucidation of hyacinthacines through chemical shift differences.
- Published in:
- Magnetic Resonance in Chemistry, 2020, v. 58, n. 2, p. 139, doi. 10.1002/mrc.4951
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- Publication type:
- Article
Unexpected behavior of the <sup>3</sup>J<sub>CH</sub> coupling constant in unsaturated compounds.
- Published in:
- Magnetic Resonance in Chemistry, 2019, v. 57, n. 11, p. 939, doi. 10.1002/mrc.4885
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- Publication type:
- Article
MSpin-JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships.
- Published in:
- Magnetic Resonance in Chemistry, 2018, v. 56, n. 6, p. 505, doi. 10.1002/mrc.4667
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- Publication type:
- Article
Measurement of residual chemical shift anisotropies in compressed polymethylmethacrylate gels. Automatic compensation of gel isotropic shift contribution.
- Published in:
- Magnetic Resonance in Chemistry, 2018, v. 56, n. 5, p. 321, doi. 10.1002/mrc.4711
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- Publication type:
- Article
Complete NMR assignment and conformational analysis of 17- α-ethinylestradiol by using RDCs obtained in grafted graphene oxide.
- Published in:
- Magnetic Resonance in Chemistry, 2017, v. 55, n. 4, p. 297, doi. 10.1002/mrc.4526
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- Publication type:
- Article
State of the art and perspectives in the application of quantum chemical prediction of <sup>1</sup>H and <sup>13</sup>C chemical shifts and scalar couplings for structural elucidation of organic compounds.
- Published in:
- Magnetic Resonance in Chemistry, 2017, v. 55, n. 1, p. 29, doi. 10.1002/mrc.4502
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- Publication type:
- Article
MSpin-RDC. A program for the use of residual dipolar couplings for structure elucidation of small molecules.
- Published in:
- Magnetic Resonance in Chemistry, 2012, v. 50, p. S73, doi. 10.1002/mrc.3905
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- Publication type:
- Article
Influence of solvent and salt concentration on the alignment properties of acrylamide copolymer gels for the measurement of RDC.
- Published in:
- Magnetic Resonance in Chemistry, 2012, v. 50, p. S29, doi. 10.1002/mrc.3889
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- Publication type:
- Article
Author Correction: Relative configuration of micrograms of natural compounds using proton residual chemical shift anisotropy.
- Published in:
- 2020
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- Publication type:
- Correction Notice
Relative configuration of micrograms of natural compounds using proton residual chemical shift anisotropy.
- Published in:
- Nature Communications, 2020, v. 11, n. 1, p. N.PAG, doi. 10.1038/s41467-020-18093-5
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- Publication type:
- Article
Dolabella-3,7,18-triene, the main constituent of the essential oil of the white lotus flower ( Nymphaea lotus, Nymphaeaceae).
- Published in:
- Flavour & Fragrance Journal, 2016, v. 31, n. 5, p. 356, doi. 10.1002/ffj.3323
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- Publication type:
- Article
Mechanical Behavior of Polymer Gels for RDCs and RCSAs Collection: NMR Imaging Study of Buckling Phenomena.
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 46, p. 16632, doi. 10.1002/chem.201603333
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- Publication type:
- Article
Collection of NMR Scalar and Residual Dipolar Couplings Using a Single Experiment.
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 2, p. 472, doi. 10.1002/chem.201503449
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- Publication type:
- Article
Frontispiece: Collection of NMR Scalar and Residual Dipolar Couplings Using a Single Experiment.
- Published in:
- 2016
- By:
- Publication type:
- Other
Deantiaromatization as a Driving Force in an Electrocyclic ReactionThis work was supported by the National Science Foundation to whom we are grateful. We thank Dr. Charles L. Barnes for the acquisition of the X-ray data, the Centro de Supercomputación de Galicia (CESGA) for allocation of computer time, and Halocarbon Products Corp. for fluorinated solvents.
- Published in:
- Angewandte Chemie International Edition, 2006, v. 45, n. 12, p. 1966, doi. 10.1002/anie.200503812
- By:
- Publication type:
- Article
Connection of Isolated Stereoclusters by Combining 13 C-RCSA, RDC, and J -Based Configurational Analyses and Structural Revision of a Tetraprenyltoluquinol Chromane Meroterpenoid from Sargassum muticum.
- Published in:
- Marine Drugs, 2022, v. 20, n. 7, p. 462, doi. 10.3390/md20070462
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- Publication type:
- Article