يعرض 1 - 20 نتائج من 4,361 نتيجة بحث عن '"CHEMICAL shift (Nuclear magnetic resonance)"', وقت الاستعلام: 0.61s تنقيح النتائج
  1. 1
    Academic Journal
    On the utmost importance of the geometry factor of accuracy in the quantum chemical calculations of 31P NMR chemical shifts: New efficient pecG-n (n = 1, 2) basis sets for the geometry optimization procedure.

    المؤلفون: Rusakov, Yu. Yu.1 (AUTHOR), Nikurashina, Yu. A.1 (AUTHOR), Rusakova, I. L.1 (AUTHOR) i-rusakova@bk.ru

    المصدر: Journal of Chemical Physics. 2/28/2024, Vol. 160 Issue 8, p1-21. 21p.

    مصطلحات موضوعية: *CHEMICAL shift (Nuclear magnetic resonance), *NUCLEAR magnetic resonance, *ATOMIC clusters, *GEOMETRY, *CHEMICAL bond lengths


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  2. 2
    Academic Journal
    On the specialization of Gaussian basis sets for core-dependent properties.

    المؤلفون: Ireland, Robbie T.1 (AUTHOR), McKemmish, Laura K.1 (AUTHOR) l.mckemmish@unsw.edu.au

    المصدر: Journal of Chemical Physics. 8/14/2023, Vol. 159 Issue 6, p1-19. 19p.

    مصطلحات موضوعية: *HYPERFINE coupling, *CHEMICAL shift (Nuclear magnetic resonance), *VALENCE (Chemistry), *COUPLING constants, *MAGNETIC shielding, *QUANTUM chemistry


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  3. 3
    Academic Journal
    Revisiting the Van Vleck second moment for characterizing molecular motion in organic solids.

    المؤلفون: Sturniolo, Simone1 (AUTHOR), Wickins, Helen M.2 (AUTHOR), Hodgkinson, Paul2 (AUTHOR) paul.hodgkinson@durham.ac.uk

    المصدر: Journal of Chemical Physics. 6/28/2023, Vol. 158 Issue 24, p1-8. 8p.

    مصطلحات موضوعية: *NUCLEAR magnetic resonance, *CHEMICAL shift (Nuclear magnetic resonance), *SOLIDS


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  4. 4
    Academic Journal
    Unexpected conformational dynamics associated with racemization in the [Cp′′′2NdI] complex in solution {where Cp′′′ = 1,3,4-tris(tert-butyl)cyclopentadienide}.

    المؤلفون: Babailov, S. P.1 babajlov@niic.nsc.ru, Afonin, M. Yu.1, Kompankov, N. B.1, Fomin, E. S.2 fomin@bionet.nsc.ru

    المصدر: New Journal of Chemistry. 9/7/2024, Vol. 48 Issue 33, p14516-14520. 5p.

    مصطلحات موضوعية: *RACEMIZATION, *CHEMICAL shift (Nuclear magnetic resonance), *ACTIVATION energy, *CRYSTAL structure, *RARE earth metals, *NEODYMIUM


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  5. 5
    Academic Journal
    NMR spectrum prediction for dynamic molecules by machine learning: A case study of trefoil knot molecule.

    المؤلفون: Tsitsvero, Mikhail1 (AUTHOR) tsitsvero@icredd.hokudai.ac.jp, Pirillo, Jenny1 (AUTHOR), Hijikata, Yuh1 (AUTHOR), Komatsuzaki, Tamiki1 (AUTHOR)

    المصدر: Journal of Chemical Physics. 5/21/2023, Vol. 158 Issue 19, p1-10. 10p.

    مصطلحات موضوعية: *CHEMICAL shift (Nuclear magnetic resonance), *NUCLEAR magnetic resonance spectroscopy, *MACHINE learning, *NUCLEAR magnetic resonance, *NUCLEAR spin, *MOLECULAR conformation, *CHEMICAL models, *DENSITY functional theory


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  6. 6
    Academic Journal
    Using atomic clustering based on structural and electronic descriptors that consider surrounding environment to evaluate local properties of DFT functionals.

    المؤلفون: Nakajima, Yuya1 (AUTHOR), Ohmura, Takuto2 (AUTHOR), Seino, Junji1,2 (AUTHOR) j-seino@aoni.waseda.jp

    المصدر: Journal of Computational Chemistry. 8/5/2024, Vol. 45 Issue 21, p1870-1879. 10p.

    مصطلحات موضوعية: *ATOMIC clusters, *CHEMICAL shift (Nuclear magnetic resonance), *FUNCTIONALS, *MACHINE learning


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  7. 7
    Academic Journal
    Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate.

    المؤلفون: Janczak, Jan1 (AUTHOR) j.janczak@intibs.pl

    المصدر: Structural Chemistry. Aug2024, Vol. 35 Issue 4, p1183-1198. 16p.

    مصطلحات موضوعية: *DEUTERIUM oxide, *CHEMICAL shift (Nuclear magnetic resonance), *DENSITY functional theory, *HYDROGEN bonding, *SINGLE crystals, *POLAR solvents, *ELECTRONIC spectra, *ATOMS


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  8. 8
    Academic Journal
    Computational NMR Study of Benzothienoquinoline Heterohelicenes †.

    المؤلفون: Semenov, Valentin A.1 (AUTHOR) krivdin55@gmail.com, Martin, Gary E.2 (AUTHOR) semenovval@inbox.ru, Krivdin, Leonid B.1 (AUTHOR)

    المصدر: International Journal of Molecular Sciences. Jul2024, Vol. 25 Issue 14, p7733. 19p.

    مصطلحات موضوعية: *CHEMICAL shift (Nuclear magnetic resonance), *CARBON-carbon bonds, *MOLECULAR shapes, *RESONANCE, *THIOPHENES

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  9. 9
    Academic Journal
    Unraveling the enigma of Craig-type Möbius-aromatic osmium compounds.

    المؤلفون: Rabe, Antonia1,2 (AUTHOR), Wang, Qian2 (AUTHOR), Sundholm, Dage2 (AUTHOR) dage.sundholm@helsinki.fi

    المصدر: Dalton Transactions: An International Journal of Inorganic Chemistry. 7/14/2024, Vol. 53 Issue 26, p10938-10946. 9p.

    مصطلحات موضوعية: *CHEMICAL shift (Nuclear magnetic resonance), *OSMIUM compounds, *SPIN-orbit interactions, *NUCLEAR magnetic resonance, *CHEMICAL bonds, *DENSITY functional theory


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  10. 10
    Academic Journal
    Phosphaarsenes – Combining Phospha‐ and Arsa‐Wittig‐Reagents.

    المؤلفون: Beer, Henrik1 (AUTHOR), Siewert, Jan‐Erik1 (AUTHOR), Schröder, Mirjam1,2 (AUTHOR), Fischer, Malte1,3 (AUTHOR), Corzilius, Björn1,2 (AUTHOR), Hering‐Junghans, Christian1 (AUTHOR) christian.hering-junghans@catalysis.de

    المصدر: ChemPlusChem. Jul2024, Vol. 89 Issue 7, p1-7. 7p.

    مصطلحات موضوعية: *CHEMICAL shift (Nuclear magnetic resonance), *DIMERS, *ANISOTROPY, *NUCLEAR magnetic resonance spectroscopy


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  11. 11
    Academic Journal
    Elucidating the Binding Mode of Sulfur‐ and Selenium‐Based Cationic Chalcogen‐Bond Donors.

    المؤلفون: Akbaba, Sercan1 (AUTHOR), Steinke, Tim1 (AUTHOR), Vogel, Lukas1 (AUTHOR), Engelage, Elric1 (AUTHOR), Erdelyi, Mate2 (AUTHOR) mate.erdelyi@kemi.uu.se, Huber, Stefan M.1 (AUTHOR) Stefan.m.huber@rub.de

    المصدر: Chemistry - A European Journal. Jun2024, Vol. 30 Issue 33, p1-10. 10p.

    مصطلحات موضوعية: *CHEMICAL shift (Nuclear magnetic resonance), *HYDROGEN bonding, *SUBSTITUTION reactions, *SINGLE crystals, *CHALCOGENS, *X-ray diffraction, *SELENIUM


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  12. 12
    Academic Journal
    Potential and performance of anisotropic 19F NMR for the enantiomeric analysis of fluorinated chiral active pharmaceutical ingredients.

    المؤلفون: Gouilleux, Boris1 boris.gouilleux@universite-paris-saclay.fr, Moussallieh, François-Marie1, Lesot, Philippe1,2 philippe.lesot@universite-paris-saclay.fr

    المصدر: Analyst. 6/7/2024, Vol. 149 Issue 11, p3204-3213. 10p.

    مصطلحات موضوعية: *LYOTROPIC liquid crystals, *CHEMICAL shift (Nuclear magnetic resonance), *ENANTIOMERIC purity, *ANISOTROPY, *CHIRAL drugs, *NMR spectrometers


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  13. 13
    Academic Journal
    Slice through the water—Exploring the fundamental challenge of water suppression for benchtop NMR systems.

    المؤلفون: Pellizzari, Jacob1 (AUTHOR), Soong, Ronald1 (AUTHOR), Downey, Katelyn1 (AUTHOR), Biswas, Rajshree Ghosh1 (AUTHOR), Kock, Flavio C.1 (AUTHOR), Steiner, Katrina1 (AUTHOR), Goerling, Benjamin2 (AUTHOR), Haber, Agnes2 (AUTHOR), Decker, Venita2 (AUTHOR), Busse, Falko2 (AUTHOR), Simpson, Myrna1 (AUTHOR), Simpson, Andre1 (AUTHOR) andre.simpson@utoronto.ca

    المصدر: Magnetic Resonance in Chemistry. Jun2024, Vol. 62 Issue 6, p463-473. 11p.

    مصطلحات موضوعية: *CHEMICAL shift (Nuclear magnetic resonance), *CHEMICAL reduction, *NUCLEAR magnetic resonance spectroscopy, *SIGNAL sampling, *DISPERSION (Chemistry), *SUCROSE


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  14. 14
    Academic Journal
    Collective long-lived zero-quantum coherences in aliphatic chains.

    المؤلفون: Sheberstov, Kirill F., Sonnefeld, Anna, Bodenhausen, Geoffrey

    المصدر: Journal of Chemical Physics; 4/14/2024, Vol. 160 Issue 14, p1-21, 21p

    مصطلحات موضوعية: NUCLEAR magnetic resonance, QUANTUM numbers, RADIO frequency, CHEMICAL shift (Nuclear magnetic resonance), MAGNETIC fields, SPIN-spin interactions


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  15. 15
    Academic Journal
    Rapid simulation of two-dimensional spectra with correlated anisotropic dimensions.

    المؤلفون: Srivastava, Deepansh J., Baltisberger, Jay H., Grandinetti, Philip J.

    المصدر: Journal of Chemical Physics; 4/7/2024, Vol. 160 Issue 13, p1-9, 9p

    مصطلحات موضوعية: DISTRIBUTION (Probability theory), NUCLEAR magnetic resonance, NUMERICAL integration, NUCLEAR magnetic resonance spectroscopy, CHEMICAL shift (Nuclear magnetic resonance), NUMERICAL calculations, SPIN-spin interactions


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  16. 16
    Academic Journal
    Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution.

    المؤلفون: Imamura, Kosuke1 (AUTHOR), Yokogawa, Daisuke2 (AUTHOR), Higashi, Masahiro1 (AUTHOR), Sato, Hirofumi1,3 (AUTHOR) hirofumi@moleng.kyoto-u.ac.jp

    المصدر: Journal of Chemical Physics. 11/28/2022, Vol. 157 Issue 20, p1-10. 10p.

    مصطلحات موضوعية: *CHEMICAL shift (Nuclear magnetic resonance), *ELECTRON density, *RADIATION shielding, *MAGNETIC shielding, *NUCLEAR density, *QUANTUM chemistry


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  17. 17
    Academic Journal
    Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition.

    المؤلفون: Nottoli, Tommaso1 (AUTHOR) tommaso.nottoli@phd.unipi.it, Burger, Sophia2 (AUTHOR) soburger@uni-mainz.de, Stopkowicz, Stella2,3 (AUTHOR) stella.stopkowicz@uni-mainz.de, Gauss, Jürgen2 (AUTHOR) gauss@uni-mainz.de, Lipparini, Filippo1 (AUTHOR) filippo.lipparini@unipi.it

    المصدر: Journal of Chemical Physics. 8/28/2022, Vol. 157 Issue 8, p1-10. 10p.

    مصطلحات موضوعية: *ATOMIC orbitals, *CHEMICAL shift (Nuclear magnetic resonance)


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  18. 18
    Academic Journal
    A local hybrid exchange functional approximation from first principles.

    المؤلفون: Holzer, Christof1 (AUTHOR) christof.holzer@kit.edu, Franzke, Yannick J.2 (AUTHOR) yannick.franzke@chemie.uni-marburg.de

    المصدر: Journal of Chemical Physics. 7/21/2022, Vol. 157 Issue 3, p1-12. 12p.

    مصطلحات موضوعية: *SPIN-spin coupling constants, *CHEMICAL shift (Nuclear magnetic resonance), *HYPERFINE coupling, *MATHEMATICAL forms, *COUPLING constants, *DENSITY matrices


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  19. 19
    Academic Journal
    New pecS-n (n = 1, 2) basis sets for quantum chemical calculations of the NMR chemical shifts of H, C, N, and O nuclei.

    المؤلفون: Rusakov, Yuriy Yu.1 (AUTHOR), Rusakova, Irina L.1 (AUTHOR) e-tauson@bk.ru

    المصدر: Journal of Chemical Physics. 6/28/2022, Vol. 156 Issue 24, p1-11. 11p.

    مصطلحات موضوعية: *CHEMICAL shift (Nuclear magnetic resonance), *FUNCTIONALS, *HYDROGEN, *NITROGEN, *OXYGEN, *MOLECULES


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  20. 20
    Academic Journal
    Theoretical analysis of the long-distance limit of NMR chemical shieldings.

    المؤلفون: Lang, Lucas1,2 (AUTHOR) lucas.lang@kjemi.uio.no, Ravera, Enrico3,4 (AUTHOR), Parigi, Giacomo3,4 (AUTHOR), Luchinat, Claudio3,4 (AUTHOR), Neese, Frank1 (AUTHOR)

    المصدر: Journal of Chemical Physics. 4/21/2022, Vol. 156 Issue 15, p1-21. 21p.

    مصطلحات موضوعية: *CHEMICAL shift (Nuclear magnetic resonance), *QUADRUPOLE moments, *SPIN-orbit interactions, *DIRAC equation, *GAUGE invariance, *NUCLEAR charge


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