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Theoretical investigation of the effects of diverse hydrogen-bonding characteristics on the 17O chemical shielding and electric field gradient tensors within the active sites of MraYAA bound to nucleoside antibiotics capuramycin, carbacaprazamycin, 3′-Hydroxymureidomycin A, and muraymycin D2 Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-08-22 Elahe K. Astani, Hossein Iravani, Soroush Sardari
This study builds upon our prior researches and seeks to investigate and clarify the influences of various characteristics of hydrogen bonds (H-bonds) and charge transfer (CT) interactions, which were detected within the inhibitor binding pockets (labeled as the QM models I–IV) of MraY–capuramycin, MraY–carbacaprazamycin, MraY–3′-hydroxymureidomycin A, and MraY–muraymycin D2 complexes by QTAIM and
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Cooperative β-sheet coassembly controls intermolecular orientation of amphiphilic peptide-polydiacetylene conjugates Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-08-22 Tarunya Rao Sudarshan, Sujeung Lim, Jeffrey Li, Alicia S. Robang, Leel Mazal Liberty, Herdeline Ann M. Ardoña, Anant K. Paravastu
In this work, we elucidated the structural organization of stimuli-responsive peptide-polydiacetylene (PDA) conjugates that can self-assemble as 1D nanostructures under neutral aqueous conditions. The amino acid sequences bear positively or negatively charged domains at the periphery of the peptide segments to promote solubility in water while also driving assembly of the individual and combined components
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Predicting 35-Cl electric field gradient tensors in crystalline solids using cluster and fragment-corrected planewave density functional theory Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-08-08 Daniel Capistran, James K. Harper, Joshua D. Hartman
Planewave-corrected methods have proven effective for accurately modeling nuclear magnetic resonance (NMR) parameters in crystalline systems. Recent work extended the application of planewave-corrected calculations beyond the second row, predicting EFG tensor parameters for Cl using a simple molecular correction to projector augmented-wave (PAW) density functional theory (DFT). Here we extend this
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WITHDRAWN: Ultra wideline dipolar NMR spectroscopy: Combining SEDOR and WURST-CPMG Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-07-21 Ulrich Rehfuß, Josef Maximilian Gerdes, Renato Grigolon Capelo, Danilo Manzani, Michael Ryan Hansen, Hellmut Eckert, Leo van Wüllen
This article has been withdrawn at the request of the author(s). The Publisher apologizes for any inconvenience this may cause.
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Phenolic syringyl end groups in 13C-enriched hardwoods detected and quantified by solid-state NMR Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-07-20 Zhaoxi Zheng, Klaus Schmidt-Rohr
While syringyl units are the most abundant monolignols in hardwood lignin, their phenolic (i.e. hydroxyl) end group concentration has not been measured. In two uniformly C-enriched young hardwoods, from beech and oak, the syringyl units were quantitatively investigated by advanced solid-state C NMR. Small signals of OH-terminated syringyl units were resolved in spectrally edited two-dimensional C–C
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A Numerical simulation method for analyzing 1H spin diffusion NMR for Multicomponent and multiphase polymer systems Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-06-26 Xuran Jin, Wei Chen
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A combined solid-state 1H, 13C, 17O NMR and periodic DFT study of hyperfine coupling tensors in paramagnetic copper(II) compounds Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-06-25 Yizhe Dai, Victor Terskikh, Gang Wu
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Anisotropic relaxation of nuclear spins dipolar energy of water molecules in two-dimensional nanopores - A single crystal NMR study Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-06-19 Alexander M. Panich, Jan Swenson
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Microscopic understanding of NMR signals by dynamic mean-field theory for spins Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-05-24 Timo Gräßer, Thomas Hahn, Götz S. Uhrig
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Automatic fitting of multiple-field solid-state NMR spectra Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-04-07 Frédéric A. Perras, Alexander L. Paterson
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Solid-state NMR spectra of amino acid enantiomers and their relative intensities Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-04-01 Audrey-Anne Lafrance, Manon Girard, David L. Bryce
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14N NMR of magnetically oriented microcrystals Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-03-26 Tomoya Kamide, Yasuto Noda, Kazuyuki Takeda
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Double-rotation (DOR) NMR spectroscopy: Progress and perspectives Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-03-06 David L. Bryce
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Carbon-detected deuterium solid-state NMR rotating frame relaxation measurements for protein methyl groups under magic angle spinning Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-02-22 Liliya Vugmeyster, Dmitry Ostrovsky, Riqiang Fu
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NMR crystallography of amino acids Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-02-19 Ema Chaloupecká, Václav Tyrpekl, Kateřina Bártová, Yusuke Nishiyama, Martin Dračínský
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Editorial Board Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-01-23
Abstract not available
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Outside Front Cover Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2024-01-23
Abstract not available
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Development of in situ high resolution NMR: Proof-of-principle for a new (spinning) cylindrical mini-pellet approach applied to a Lithium ion battery Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-12-18 Irshad Mohammad, Musa Ali Cambaz, Ago Samoson, Maximilian Fichtner, Raiker Witter
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Outside Front Cover Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-12-16
Abstract not available
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Editorial Board Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-12-16
Abstract not available
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Field-stepwise-swept solid-state 127I NMR of 1,4-diiodobenzene Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-12-02 Kazuhiko Yamada, Tatsuo Kaiho
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Outside Front Cover Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-09-13
Abstract not available
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Editorial Board Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-09-13
Abstract not available
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Kinetics of 1H →31P NMR cross-polarization and dynamics in a layered crystalline α-Sn(IV) phosphate Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-08-23 Vladimir I. Bakhmutov, Douglas W. Elliott, Hong-Cai Zhou
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Outside Front Cover Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-08-11
Abstract not available
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Editorial Board Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-08-11
Abstract not available
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Corrigendum to “Implanted-ion β NMR: A new probe for nanoscience” [Solid State Nucl. Magn. Reson. 68-69 (2015) 1–12] Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-07-29 W.A. MacFarlane
Abstract not available
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Remembering Shimon Vega: Special issue on solid-state and DNP NMR Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-07-11
Abstract not available
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High resolution solid-state NMR on the desktop Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-07-03 Ke Xu, Fettah Aldudak, Oliver Pecher, Marco Braun, Andreas Neuberger, Holger Foysi, Jörn Schmedt auf der Günne
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Solid-state NMR of organic molecules: Characterising solid-state form Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-06-16 Steven P. Brown, Yongchao Su
Abstract not available
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Investigating particle size effects on NMR spectra of ions diffusing in porous carbons through a mesoscopic model Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-06-12 Anagha Sasikumar, Céline Merlet
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Spin diffusion in the Phosphorus-31 NMR relaxation in a layered crystalline α-Sn(IV) phosphate contaminated by paramagnetic impurities Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-06-05 Vladimir I. Bakhmutov, Douglas W. Elliott, Nattamai Bhuvanesh, Hong-Cai Zhou
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Outside Front Cover Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-06-07
Abstract not available
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Editorial Board Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-06-07
Abstract not available
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Determination of the mutual orientation between proton CSA tensors mediated through band-selective 1H–1H recoupling under fast MAS Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-05-16 Takeshi Kobayashi, Yusuke Nishiyama, Manoj Kumar Pandey
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Cryogen-free 400 MHz (9.4 T) solid state MAS NMR system with liquid state NMR potential Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-05-04 Eugeny Kryukov, Alexander Karabanov, Denis Langlais, Dinu Iuga, Rupert Reckless, Jeremy Good
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On the applicability of cosine-modulated pulses for high-resolution solid-state NMR of quadrupolar nuclei with spin > 3/2 Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-04-06 Akiko Sasaki, Julien Trébosc, Hiroki Nagashima, Jean-Paul Amoureux
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Site-specific protein backbone deuterium 2Hα quadrupolar patterns by proton-detected quadruple-resonance 3D 2HαcαNH MAS NMR spectroscopy Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-03-21 Ümit Akbey
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Indirectly detected satellite-transition quadrupolar NMR via progressive saturation of the proton reservoir Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-03-15 Tamar Wolf, Anna Eden-Kossoy, Lucio Frydman
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Selective excitation with recoupling pulse schemes uncover properties of disordered mineral phases in bone-like apatite grown with bone proteins Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-02-23 Irina Matlahov, Alexey Kulpanovich, Taly Iline-Vul, Merav Nadav-Tsubery, Gil Goobes
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Asynchronising five-fold symmetry sequence for better homonuclear polarisation transfer in magic-angle-spinning solid-state NMR Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-02-11 Vaishali Arunachalam, Kshama Sharma, Kaustubh R. Mote, P.K. Madhu
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Theoretical description of pulse induced resonances in the homonuclear PIRATE experiment Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-02-01 Orr Simon Lusky, Matthias Ernst, Amir Goldbourt
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Editorial Board Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-01-24
Abstract not available
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Outside Front Cover Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2023-01-24
Abstract not available
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A combined solid-state NMR and quantum chemical calculation study of hydrogen bonding in two forms of α-d-glucose Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-12-23 Darren H. Brouwer, Janelle G. Mikolajewski
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TensorView for MATLAB: Visualizing tensors with Euler angle decoding Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-12-21 Leo Svenningsson, Leonard J. Mueller
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Fast magic angle spinning for the characterization of milligram quantities of organic and biological solids at natural isotopic abundance by 13C–13C correlation DNP-enhanced NMR Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-12-20 Adam N. Smith, Rania Harrabi, Thomas Halbritter, Daniel Lee, Fabien Aussenac, Patrick C.A. van der Wel, Sabine Hediger, Snorri Th. Sigurdsson, Gaël De Paëpe
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Outside Front Cover Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-11-29
Abstract not available
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Editorial Board Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-11-29
Abstract not available
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MAS-DNP enables NMR studies of insect wings Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-11-14 Frédéric Mentink-Vigier, Samuel Eddy, Terry Gullion
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Hydrates of active pharmaceutical ingredients: A 35Cl and 2H solid-state NMR and DFT study Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-11-04 Sean T. Holmes, Cameron S. Vojvodin, Natan Veinberg, Emilia M. Iacobelli, David A. Hirsh, Robert W. Schurko
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Monitoring the influence of additives on the crystallization processes of glycine with dynamic nuclear polarization solid-state NMR Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-10-23 Marie Juramy, Paolo Cerreia Vioglio, Fabio Ziarelli, Stéphane Viel, Pierre Thureau, Giulia Mollica
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Improved resolution for spin-3/2 isotopes in solids via the indirect NMR detection of triple-quantum coherences using the T-HMQC sequence Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-10-19 Racha Bayzou, Julien Trébosc, Ivan Hung, Zhehong Gan, Andrew Rankin, Olivier Lafon, Jean-Paul Amoureux
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Interaction frames in solid-state NMR: A case study for chemical-shift-selective irradiation schemes Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-10-18 Matías Chávez, Matthias Ernst
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Room temperature DNP of diamond powder using frequency modulation Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-09-27 Daphna Shimon, Kelly Cantwell, Linta Joseph, Chandrasekhar Ramanathan
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Improving the accuracy of GIPAW chemical shielding calculations with cluster and fragment corrections Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-09-24 Joshua D. Hartman, James K. Harper
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Solid-state NMR methods for the characterization of bioconjugations and protein-material interactions Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-09-24 Linda Cerofolini, Giacomo Parigi, Enrico Ravera, Marco Fragai, Claudio Luchinat
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19F fast MAS (60–111 kHz) dipolar and scalar based correlation spectroscopy of organic molecules and pharmaceutical formulations Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-09-23 Gal Porat-Dahlerbruch, Jochem Struppe, Caitlin M. Quinn, Angela M. Gronenborn, Tatyana Polenova
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Teaching product operators using the Vega diagram Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-09-17 Jörg Matysik, Chen Song, Pavlo Bielytskyi, A. Alia
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A case study on the influence of hydrophilicity on the signal enhancement by dynamic nuclear polarization Solid State Nucl. Magn. Reson. (IF 1.8) Pub Date : 2022-09-12 Sonja C. Döller, Torsten Gutmann, Markus Hoffmann, Gerd Buntkowsky