Magnetic Resonance in Chemistry

(The TQCC of Magnetic Resonance in Chemistry is 3. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-07-01 to 2024-07-01.)
Prediction of chemical shift in NMR: A review42
Computer Assisted Structure Elucidation (CASE): Current and future perspectives36
Quantitative NMR (qNMR) for pharmaceutical analysis: The pioneering work of George Hanna at the US FDA24
Review and prospect: NMR spectroscopy denoising and reconstruction with low‐rank Hankel matrices and tensors22
Quantum chemical calculations of 77Se and 125Te nuclear magnetic resonance spectral parameters and their structural applications20
Computational1H and13C NMR in structural and stereochemical studies18
Exploration of continuous‐flow benchtop NMR acquisition parameters and considerations for reaction monitoring15
Recent progress in solid‐state nuclear magnetic resonance of half‐integer spin low‐γ quadrupolar nuclei applied to inorganic materials15
A comparison of non‐uniform sampling and model‐based analysis of NMR spectra for reaction monitoring14
NMR‐based clinical metabolomics revealed distinctive serum metabolic profiles in patients with spondyloarthritis14
Towards large‐scale steady‐state enhanced nuclear magnetization with in situ detection13
NMReDATA: Tools and applications13
Analysis of water content in wood material through 1D and 2D 1H NMR relaxometry: Application to the determination of the dry mass of wood13
35Cl–1H Heteronuclear correlation magic‐angle spinning nuclear magnetic resonance experiments for probing pharmaceutical salts13
Magnetic shielding of parahydrogen hyperpolarization experiments for the masses13
Field‐stepped ultra‐wideline NMR at up to 36 T: On the inequivalence between field and frequency stepping12
A multivariate approach to investigate the NMR CPMG pulse sequence for analysing low MW species in polymers12
The NMR added value to the green foodomics perspective: Advances by machine learning to the holistic view on food and nutrition12
Benchtop nuclear magnetic resonance spectroscopy in forensic chemistry11
SMART‐Miner: A convolutional neural network‐based metabolite identification from 1H‐13C HSQC spectra11
Looking into the dynamics of molecular crystals of ibuprofen and terephthalic acid using 17O and 2H nuclear magnetic resonance analyses11
A pilot study for fragment identification using 2D NMR and deep learning11
Extension and improvement of the methanol‐d4 NMR thermometer calibration11
Efficient transfer of DNP‐enhanced 1H magnetization to half‐integer quadrupolar nuclei in solids at moderate spinning rate10
Complete Reduction to Amplitude Frequency Table (CRAFT)—A perspective10
Computational 199Hg NMR10
Monitoring of the sedimentation kinetics of vaccine adjuvants using water proton NMR relaxation10
Computational 1H and 13C NMR of the trimeric monoterpenoid indole alkaloid strychnohexamine: Selected spectral updates9
Applicable and cost‐efficient microplastic analysis by quantitative 1H‐NMR spectroscopy using benchtop NMR and NoD methods9
On the use of radio‐frequency offsets for improving double‐quantum homonuclear dipolar recoupling of half‐integer‐spin quadrupolar nuclei9
Computational 1H and 13C NMR of strychnobaillonine: On the way to larger molecules calculated at lower computational costs9
A data‐oriented approach to making new molecules as a student experiment: artificial intelligence‐enabling FAIR publication of NMR data for organic esters9
Investigation of the surfactant distribution in oil‐in‐water emulsions during the crystallization of the dispersed phase via nuclear magnetic resonance relaxometry and diffusometry8
Prediction of 15N chemical shifts by machine learning8
Calculated and experimental 1H and 13C NMR assignments for cannabicitran8
Efficient J‐oriented tin basis sets for the correlated calculations of indirect nuclear spin–spin coupling constants8
Benefits of time‐resolved nonuniform sampling in reaction monitoring: The case of aza‐Michael addition of benzylamine and acrylamide8
Hyperpolarization of common antifungal agents with SABRE8
15N hyperpolarisation of the antiprotozoal drug ornidazole by Signal Amplification By Reversible Exchange in aqueous medium8
Multiplatform untargeted metabolomics8
Probing short and long‐range interactions in native collagen inside the bone matrix by BioSolids CryoProbe8
An insight into tapioca and wheat starch gelatinization mechanisms using TD‐NMR and complementary techniques8
17O solid‐state NMR at ultrahigh magnetic field of 35.2 T: Resolution of inequivalent oxygen sites in different phases of MOF MIL‐53(Al)8
Optimisation of spatially‐encoded diffusion‐ordered NMR spectroscopy for the analysis of mixtures8
Non‐uniform sampling for NOESY? A case study on spiramycin8
Elucidating structure and dynamics of crystalline α‐zirconium phosphates intercalated with water and methanol by multinuclear solid‐state MAS NMR: A comprehensive NMR approach8
Computational NMR of charged systems7
Study of the premicellar state in aqueous solutions of sodium dodecyl sulfate by nuclear magnetic resonance diffusion7
Identification of complex structures of paintings on canvas by NMR: Correlation between NMR profile and stratigraphy7
In situ 13C solid‐state polarization transfer NMR to follow starch transformations in food7
A 43Ca nuclear magnetic resonance perspective on octacalcium phosphate and its hybrid derivatives7
Software for reconstruction of nonuniformly sampled NMR data7
Dedicated NMR sensor to analyze relaxation and diffusion in liquids and its application to characterize lubricants7
Magic‐angle‐spinning‐induced local ordering in polymer electrolytes and its effects on solid‐state diffusion and relaxation NMR measurements7
Plant‐like cadinane sesquiterpenes from an actinobacterial mangrove endophyte7
Rapid nuclear magnetic resonance data acquisition with improved resolution and sensitivity for high‐throughput metabolomic analysis7
Contact‐mediated nucleation in melt emulsions investigated by rheo‐nuclear magnetic resonance6
The aug‐cc‐pVTZ‐J basis set for the p‐block fourth‐row elements Ga, Ge, As, Se, and Br6
Optimised collection of non‐uniformly sampled 2D‐HSQC NMR spectra for use in metabolic flux analysis6
Simultaneous 15N polarization of several biocompatible substrates in ethanol–water mixtures by signal amplification by reversible exchange (SABRE) method6
Identifying molecular functional groups of organic compounds by deep learning of NMR data6
Computational simulation of 1H NMR profiles of complex biofluid analyte mixtures at differential operating frequencies: Applications to low‐field benchtop spectra6
Application of aromatic amide‐derived atropisomers as chiral solvating agents for discrimination of optically active mandelic acid derivatives in 1H nuclear magnetic resonance spectroscopy6
Characterization of stereoisomeric 5‐(2‐nitro‐1‐phenylethyl)furan‐2(5H)‐ones by computation of 1H and 13C NMR chemical shifts and electronic circular dichroism spectra6
CRAFT for NMR lipidomics: Targeting lipid metabolism in leucine‐supplemented tumor‐bearing mice6
Evaluation of double‐tuned single‐sided planar microcoils for the analysis of small 13C enriched biological samples using 1H‐13C 2D heteronuclear correlation NMR spect6
Differentiation among dairy products by combination of fast field cycling NMR relaxometry data and chemometrics5
SABRE‐enhanced real‐time pure shift NMR spectroscopy5
Broadband adiabatic inversion cross‐polarization to integer‐spin nuclei with application to deuterium NMR5
Benchmark accuracy of predicted NMR observables for quadrupolar 14N and 17O nuclei in molecular crystals5
Application of benchtop low‐field NMR spectrometers in the refining industry: A multivariate calibration approach for rapid characterization of crude oils5
Applications of machine learning and artificial intelligence in NMR5
NMR study of dyadic and triadic splitting in copoly(arylene)phthalides based on diphenyl oxide and diphenyl sulfide5
Azo‐hydrazone molecular switches: Synthesis and NMR conformational investigation5
Nuclear magnetic resonance/magnetic resonance imaging on lubricating greases: Observation of bleeding and aging5
A supramolecular and liquid crystalline water‐based alignment medium based on azobenzene‐substituted 1,3,5‐benzenetricarboxamides5
Structure elucidation of two new diterpenes from Vietnamese mangrove Ceriops decandra5
Local atomic and electronic structure in the LiVPO4(F,O) tavorite‐type materials from solid‐state NMR combined with DFT calculations5
Perspective: A potential role for NUS in metabolite‐based in vitro diagnostics5
27Al NMR diffusometry of Al13 Keggin nanoclusters5
Single experiment measurement of residual dipolar couplings in aqueous solution using a biphasic bisperylene imide chromonic liquid crystal5
Validation of temperature‐controlled rheo‐MRI measurements in a submillimeter‐gap Couette geometry4
Application of 1,1‐ADEQUATE and DFT to correct13C misassignments of carbonyl chemical shifts for carbapenem antibiotics4
Density functional theory calculations of δ(13C) and δ(1H) chemical shifts and 3J(13COO1H) coupling constants as structur4
How mobile NMR can help with the conservation of paintings4
Application of 1D 15N and band‐selective 2D 1H‐15N CLIP‐HSQMBC to detect 35/37Cl isotope effect on nitrogen for unequivocal structure elucidation of the N‐C4
Portable single‐sided NMR measurements at variable temperatures: Implementation of a thermo‐controlled device and application to the heating of bread dough4
Interpretation of EPR and optical spectra of Ni(II) ions in crystalline lattices at ambient temperature4
Solution state structure and equilibria of lanthanide (fod)3 complexes revisited: A 1H, 13C and 19F nuclear magnetic resonance study of Eu(fod)34
Systematical NMR analysis of swainsonine, a mycotoxin from endophytic fungus Alternaria oxytropis4
A structural analysis of 2,5‐diaryl‐4H‐2,4‐dihydro‐3H‐1,2,4‐triazol‐3‐ones: NMR in the solid state, X‐ray crystallography, and GIPAW calculations4
Crews' rule—Still useful but often misquoted4
Recent advances in the liquid‐phase 6,7Li nuclear magnetic resonance4
19F‐detected dual‐optimized inverted 1JCC 1,n‐ADEQUATE4
Four‐component relativistic calculations of NMR shielding constants of the transition metal complexes. Part 1: Pentaammines of cobalt, rhodium, and iridium4
A structural investigation of organic battery anode materials by NMR crystallography4
Development of 19F‐detected 1,1‐ADEQUATE for the characterization of polyfluorinated and perfluorinated compounds4
Detection, discrimination and quantification of amphetamine, cathinone and nor‐ephedrine regioisomers using benchtop 1H and 19F nuclear magnetic resonance spectroscopy4
Unexpected structural/motional mode of water intercalated into an α‐crystalline zirconium phosphate deduced by 31P and 2H solid‐state MAS NMR spectra4
Evaluation of alumina slurry dispersion by nuclear magnetic resonance relaxation as a comparison to conventional dispersion evaluation methods4
Practical considerations for working with graphene oxide as alignment media for RDC measurements4
A DFT/machine‐learning hybrid method for the prediction of 3JHCCH couplings4
Influences of polarizability effect of alkyl group and homoring competition effect of substituents on the NMR spectra of salen‐type Schiff base4
Structure elucidation of a new triterpene from Inonotus obliquus4
NMR structural characterization from one‐bond 13C13C couplings: Complete assignment of a hydrogen‐poor depsidone4
Solid‐state nuclear magnetic resonance of spin‐9/2 nuclei 115In and 209Bi in functional inorganic complex oxides4
Acrylamide derivatives: A dynamic nuclear magnetic resonance study4
Lead‐207 NMR spectroscopy at 1.4 T: Application of benchtop instrumentation to a challenging I = ½ nucleus4
Sensitivity of 31P NMR chemical shifts to hydrogen bond geometry and molecular conformation for complexes of phosphinic acids with pyridines4
Structure elucidation of a new bicoumarin derivative from the leaves of Dysoxylum parasiticum (Osbeck) Kosterm.4
Revisiting the structure of Heliannuol L: A computational approach3
Solid‐state NMR spectroscopy as a powerful tool to investigate the location of fluorinated lipids in highly porous hybrid organic–inorganic nanoparticles3
Synthesis of a novel naphthalenone endoperoxide and structural elucidation by nuclear magnetic resonance spectroscopy and theoretical calculation3
Spin crossover properties of Fe(III) complexes in [Fe (bzacen)(tvp)]BPh4·nSolv chain structures: EPR study3
Identification of seven psychedelic 2,5‐dimethoxy‐phenylethyl‐amine‐based designer drugs via benchtop 1H nuclear magnetic resonance spectroscopy3
LnDOTA‐d8, a versatile chemical‐shift thermometer for 2H solid‐state NMR3
NMR characterization of streptogramin B and L‐156,587, a non‐synergistic pair of the streptogramin family antibiotic complexes produced inductively by a combined culture of Streptomyces albogr3
Plain 1H nuclear magnetic resonance analysis streamlines the quality control of antiviral favipiravir and congeneric World Health Organization essential medicines3
You cannot fight the pressure: Structural rearrangements of active pharmaceutical ingredients under magic angle spinning3
Application of accelerated heteronuclear single quantum coherence experiments to the rapid quantification of monosaccharides and disaccharides in dairy products3
Triterpenes and limonoids of Cedrela: Distribution, biosynthesis, and 1H and 13C NMR data3
NMR internal standard signal shifts due to cyclodextrin inclusion complexes3
Use of carbon‐13 NMR to identify known natural products by querying a nuclear magnetic resonance database—An assessment3
Steric and electronic effects on the 1H hyperpolarisation of substituted pyridazines by signal amplification by reversible exchange3
The powder X‐band electron paramagnetic resonance spectroscopy of septet pyridyl‐2,4,6‐trinitrene3
An approach to fast 2D nuclear magnetic resonance at low concentration based on p‐H2‐induced polarization and nonuniform sampling3
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 derivatives3
Through‐space 11B–27Al correlation: Influence of the recoupling channel3
On the utility of nonuniformly sampled two‐dimensional NMR spectra in the pharmaceutical industry3
Computational NMR of natural products: On the way to super large molecules exemplified with alasmontamine A3
Distance measurements to quadrupolar nuclei: Evolution of the rotational echo double resonance technique3
Fluorine spin–spin coupling constants of pentafluorobenzene revisited at the ab initio correlated levels3
Supercritical CO2 impregnation process applied to polymer samples preparation for dynamic nuclear polarization solid‐state NMR3
Choice of computational protocol for carbon‐lithium spin–spin coupling constants 1JCLi3
Accurate measurements of self‐diffusion coefficients with benchtop NMR using a QM model‐based approach3
Computer‐assisted structure elucidation (CASE): Current and future perspectives3
Corrected solid‐state 13C nuclear magnetic resonance peak assignment and side‐group quantification of hydroxypropyl methylcellulose acetyl succinate pharmaceutical excipients3
1H and 13C NMR spectral assignments of nineteen 5‐(3,5‐dimethoxyphenyl)‐3‐(2‐methoxyphenyl)‐2‐pyrazoline derivatives3