Search Results - CHEMICAL shift (Nuclear magnetic resonance)

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.

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

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

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

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2

Academic Journal

Synthesis, Spectral and DFT Study and Molecular Docking Investigation of (E)-3-(3-Bromo-4-Methoxyphenyl)-1-(4-(Methylthio) Phenyl)Prop-2-en-1-one.

Authors: Subha, R.¹, Ingarsal, N.² drningarsal@gmail.com

Superior Title: Journal of Scientific Research. 2023, Vol. 15 Issue 3, p887-902. 16p.

Subject Terms: *CHEMICAL shift (Nuclear magnetic resonance), *MOLECULAR docking, *MOLECULAR structure, *NUCLEAR magnetic resonance, *ATOMIC orbitals, *ATOMIC charges

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3

Academic Journal

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

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

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

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

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4

Academic Journal

Collective long-lived zero-quantum coherences in aliphatic chains.

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

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

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

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5

Academic Journal

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

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

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

Subject Terms: 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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6

Academic Journal

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

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

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

Subject Terms: *NUCLEAR magnetic resonance, *CHEMICAL shift (Nuclear magnetic resonance), *SOLIDS

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7

Academic Journal

FTIR, NMR and UV–Visible Spectral Investigations, Theoretical Calculations, Topological Analysis, Chemical Stablity, and Molecular Docking Study on Novel Bioactive Compound: The 5-(5-Nitro Furan-2-Ylmethylen), 3-N-(2-Methoxy Phenyl),2-N′- (2-Methoxyphenyl) Imino Thiazolidin-4-One

Authors: Rahmani, Rachida^1,2 (AUTHOR), Perveen, Fouzia³ (AUTHOR), Benhalima, Nadia^1,4 (AUTHOR), Djafri, Ahmed^1,5 (AUTHOR), Khelloul, Nawel^1,6 (AUTHOR), Chouaih, Abdelkader¹ (AUTHOR), Djafri, Ayada⁷ (AUTHOR), Kanoun, Mohammed Benali⁸ (AUTHOR), Goumri-Said, Souraya⁹ (AUTHOR) sosaid@alfaisal.edu

Superior Title: Polycyclic Aromatic Compounds. 2023, Vol. 43 Issue 5, p4685-4706. 22p.

Subject Terms: *CHEMICAL shift (Nuclear magnetic resonance), *MOLECULAR docking, *FRONTIER orbitals, *BIOACTIVE compounds, *NUCLEAR magnetic resonance, *ELECTRON density

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8

Academic Journal

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

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

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

Subject Terms: *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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9

Academic Journal

Synthesis, characterization, DFT, non-covalent interactions and antioxidant activity of N2O2-type template complexes of Zn(II)-derived from 5-ethoxy-2-hydroxy-acetophenone-S-methylthiosemicarbazone.

Authors: Poladian, Qumars¹ (AUTHOR), İlhan-Ceylan, Berat² (AUTHOR), Bölükbaşi, Olcay³ (AUTHOR), Kurt, Yasemin² (AUTHOR)

Superior Title: Journal of Coordination Chemistry. May2023, Vol. 76 Issue 9/10, p1281-1294. 14p.

Subject Terms: *CHEMICAL shift (Nuclear magnetic resonance), *MOLECULAR shapes, *ZINC compounds synthesis, *DENSITY functional theory, *ELECTRONIC spectra, *ATOMIC orbitals, *ELEMENTAL analysis

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10

Academic Journal

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

Authors: 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

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

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

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11

Academic Journal

The Stability of Hydrogen‐Bonded Ion‐Pair Complex Unexpectedly Increases with Increasing Solvent Polarity.

Authors: Manna, Debashree¹ (AUTHOR), Lo, Rabindranath¹ (AUTHOR), Vacek, Jaroslav^1,2,3 (AUTHOR), Miriyala, Vijay Madhav¹ (AUTHOR), Bouř, Petr¹ (AUTHOR), Wu, Tao¹ (AUTHOR), Osifová, Zuzana¹ (AUTHOR), Nachtigallová, Dana^1,2 (AUTHOR), Dračinský, Martin¹ (AUTHOR) martin.dracinsky@uochb.cas.cz, Hobza, Pavel^1,2 (AUTHOR) pavel.hobza@uochb.cas.cz

Superior Title: Angewandte Chemie International Edition. 5/13/2024, Vol. 63 Issue 20, p1-7. 7p.

Subject Terms: *CHEMICAL shift (Nuclear magnetic resonance), *ION pairs, *NUCLEAR magnetic resonance, *SOLVENTS, *CHARGE transfer, *INFRARED spectroscopy, *MOLECULAR dynamics

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12

Academic Journal

Nuclear Magnetic Resonance Chemical Shift as a Probe for Single‐Molecule Charge Transport.

Authors: Qiao, X.¹ (AUTHOR), Sil, A.¹ (AUTHOR), Sangtarash, S.² (AUTHOR) sara.sangtarash@warwick.ac.uk, Smith, S. M.¹ (AUTHOR), Wu, C.^1,3 (AUTHOR), Robertson, C. M.¹ (AUTHOR), Nichols, R. J.¹ (AUTHOR), Higgins, S. J.¹ (AUTHOR), Sadeghi, H.² (AUTHOR), Vezzoli, A.^1,4 (AUTHOR) andrea.vezzoli@liverpool.ac.uk

Superior Title: Angewandte Chemie. May2024, Vol. 136 Issue 19, p1-7. 7p.

Subject Terms: *CHEMICAL shift (Nuclear magnetic resonance), *NANOWIRES, *MOLECULAR structure, *NUCLEAR magnetic resonance spectroscopy, *MOLECULAR electronics

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13

Academic Journal

Optoelectronic Response to the Fluor Ion Bond on 4-(4,4,5,5-Tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde.

Authors: Guevara, Ulises J.¹ (AUTHOR) uguevara@academicos.uta.cl, Núñez, Jesús² (AUTHOR), Pérez, Laura M.³ (AUTHOR) lperez@academicos.uta.cl, Tiutiunnyk, Anton⁴ (AUTHOR), Urdaneta, Neudo⁵ (AUTHOR), Cisternas, Eduardo⁶ (AUTHOR) eduardo.cisternas@ufrontera.cl, Laroze, David¹ (AUTHOR)

Superior Title: International Journal of Molecular Sciences. May2024, Vol. 25 Issue 9, p5000. 23p.

Subject Terms: *CHEMICAL shift (Nuclear magnetic resonance), *BORON isotopes, *ELECTRON transitions, *BORONIC esters, *NUCLEAR magnetic resonance, *PHOTON emission, *FLUORITE

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14

Academic Journal

(Pentamethylcyclopentadienyl)chloridoiridium(III) Complex Bearing Bidentate Ph 2 PCH 2 CH 2 SPh-κ P ,κ S Ligand.

Authors: Ludwig, Gerd¹ (AUTHOR) ludwig.gerd7@gmail.com, Ranđelović, Ivan^2,3 (AUTHOR) randelovic.ivan@oncol.hu, Dimić, Dušan⁴ (AUTHOR) ddimic@ffh.bg.ac.rs, Komazec, Teodora² (AUTHOR) teodora.komazec@ibiss.bg.ac.rs, Maksimović-Ivanić, Danijela² (AUTHOR) nelamax@ibiss.bg.ac.rs, Mijatović, Sanja² (AUTHOR) sanjamama@ibiss.bg.ac.rs, Rüffer, Tobias⁵ (AUTHOR) tobias.rueffer@chemie.tu-chemnitz.de, Kaluđerović, Goran N.⁶ (AUTHOR) goran.kaluderovic@hs-merseburg.de

Superior Title: Biomolecules (2218-273X). Apr2024, Vol. 14 Issue 4, p420. 15p.

Subject Terms: *CHEMICAL shift (Nuclear magnetic resonance), *NATURAL orbitals, *BOND angles, *CISPLATIN, *SURFACE analysis, *ANTINEOPLASTIC agents

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15

Academic Journal

On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds.

Authors: Jessen, Louise Møller, Sauer, Stephan P. A.

Superior Title: Journal of Chemical Physics; 2/14/2024, Vol. 160 Issue 6, p1-16, 16p

Subject Terms: SPIN-spin coupling constants, SMALL molecules, AROMATIC compounds, NUCLEAR magnetic resonance, SPIN-spin interactions, REFERENCE values, CHEMICAL shift (Nuclear magnetic resonance)

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16

Academic Journal

The sulfur dioxide–water complex: CCSD(T)/CBS anharmonic vibrational spectroscopy of stacked and hydrogen-bonded dimers.

Authors: Hui, Wallace C. H., Lemke, Kono H.

Superior Title: Journal of Chemical Physics; 2/7/2024, Vol. 160 Issue 5, p1-8, 8p

Subject Terms: SULFUR, VIBRATIONAL spectra, BINDING energy, SPECTROMETRY, EXTRAPOLATION, DIMERS, WATER clusters, CHEMICAL shift (Nuclear magnetic resonance)

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17

Academic Journal

NMR spectroscopy of a ¹⁸O-labeled rhodium paddlewheel complex: Isotope shifts, ¹⁰³Rh–¹⁰³Rh spin–spin coupling, and ¹⁰³Rh singlet NMR.

Authors: Harbor-Collins, Harry, Sabba, Mohamed, Bengs, Christian, Moustafa, Gamal, Leutzsch, Markus, Levitt, Malcolm H.

Superior Title: Journal of Chemical Physics; 1/7/2024, Vol. 160 Issue 1, p1-11, 11p

Subject Terms: ISOTOPE shift, SPIN-spin coupling constants, RHODIUM, GYROMAGNETIC ratio, NUCLEAR magnetic resonance, CHEMICAL shift (Nuclear magnetic resonance), NUCLEAR magnetic resonance spectroscopy

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18

Academic Journal

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

Authors: Imamura, Kosuke¹ (AUTHOR), Yokogawa, Daisuke² (AUTHOR), Higashi, Masahiro¹ (AUTHOR), Sato, Hirofumi^1,3 (AUTHOR) hirofumi@moleng.kyoto-u.ac.jp

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

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

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19

Academic Journal

NMR characterization of novel interactions between p97 AAA+ ATPase and the p47 adaptor revealing insights into substrate delivery mechanism.

Authors: Kim, Peter¹ (AUTHOR), Black, Megan¹ (AUTHOR), Perez, Felipe² (AUTHOR), Huang, Rui^1,3 (AUTHOR) rhuang08@uoguelph.ca

Superior Title: Canadian Journal of Chemistry. 2024, Vol. 102 Issue 3, p122-133. 12p.

Subject Terms: *ADENOSINE triphosphatase, *CHEMICAL shift (Nuclear magnetic resonance), *NUCLEAR magnetic resonance, *NUCLEAR magnetic resonance spectroscopy, *PROTEIN microarrays, *ADAPTOR proteins, *STRUCTURAL models

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20

Academic Journal

Ionic salt cocrystals studied via multinuclear solid-state magnetic resonance: a case study of lithium 4-methoxybenzoate:L-proline polymorphs.

Authors: Shi, Yishu¹ (AUTHOR), Bryce, David L.¹ (AUTHOR) dbryce@uottawa.ca

Superior Title: Canadian Journal of Chemistry. 2024, Vol. 102 Issue 3, p144-151. 8p.

Subject Terms: *MAGNETIC resonance, *CHEMICAL shift (Nuclear magnetic resonance), *NUCLEAR magnetic resonance, *NUCLEAR magnetic resonance spectroscopy, *MAGIC angle spinning, *MAGNETIC shielding, *NUCLEAR spin

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