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. 500 papers]. The publications cover those that have been published in the past four years, i.e., from 2019-09-01 to 2023-09-01.)
NMR signal processing, prediction, and structure verification with machine learning techniques45
A molecular fluorophore in citric acid/ethylenediamine carbon dots identified and quantified by multinuclear solid‐state nuclear magnetic resonance28
Computer Assisted Structure Elucidation (CASE): Current and future perspectives25
Recent advances in computational 31P NMR: Part 1. Chemical shifts24
Minimizing the risk of deducing wrong natural product structures from NMR data21
When not to rely on Boltzmann populations. Automated CASE-3D structure elucidation of hyacinthacines through chemical shift differences20
Recent advances in computational 31P NMR: Part 2. Spin–spin coupling constants20
Spectral deconvolution in electrophoretic NMR to investigate the migration of neutral molecules in electrolytes19
Enhancing computer‐assisted structure elucidation with DFT analysis of J‐couplings18
Prediction of chemical shift in NMR: A review18
Review and prospect: NMR spectroscopy denoising and reconstruction with low‐rank Hankel matrices and tensors16
Quantum chemical calculations of 77Se and 125Te nuclear magnetic resonance spectral parameters and their structural applications16
Quantitative NMR (qNMR) for pharmaceutical analysis: The pioneering work of George Hanna at the US FDA16
NMR relaxometry of oil paint binders16
The 1H and 13C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level15
Simultaneous determination of artemisinin and its analogs and flavonoids in Artemisia annua crude extracts with the use of NMR spectroscopy15
Qualitative and quantitative 1H NMR spectroscopy for determination of divalent metal cation concentration in model salt solutions, food supplements, and pharmaceutical products by using EDT14
Calculating nuclear magnetic resonance chemical shifts in solvated systems14
Solvent optimization and conformational flexibility effects on 1H and 13C NMR scaling factors13
NMR‐based clinical metabolomics revealed distinctive serum metabolic profiles in patients with spondyloarthritis13
NMR characterization of rearranged staurosporine aglycone analogues from the marine sponge Damiria sp.12
A comparison of non‐uniform sampling and model‐based analysis of NMR spectra for reaction monitoring12
Recent progress in solid‐state nuclear magnetic resonance of half‐integer spin low‐γ quadrupolar nuclei applied to inorganic materials11
Computational 1H and 13C NMR in structural and stereochemical studies11
Developing nonuniform sampling strategies to improve sensitivity and resolution in 1,1‐ADEQUATE experiments11
Purity determination of a new antifungal drug candidate using quantitative 1 H NMR spectroscopy: Method validation and comparison of calibration approaches10
An experimental and computational NMR study of organometallic nine‐membered rings: Trinuclear silver(I) complexes of pyrazolate ligands10
NMReDATA: Tools and applications9
35Cl–1H Heteronuclear correlation magic‐angle spinning nuclear magnetic resonance experiments for probing pharmaceutical salts9
What is the form of muscimol from fly agaric mushroom (Amanita muscaria) in water? An insight from NMR experiment supported by molecular modeling9
Computational 1H and 13C NMR of strychnobaillonine: On the way to larger molecules calculated at lower computational costs9
The chemical and chemo‐ecological studies on Weizhou nudibranch Glossodoris atromarginata9
Magnetic shielding of parahydrogen hyperpolarization experiments for the masses9
Computational 1H and 13C NMR of the trimeric monoterpenoid indole alkaloid strychnohexamine: Selected spectral updates9
Analysis of water content in wood material through 1D and 2D 1H NMR relaxometry: Application to the determination of the dry mass of wood9
The NMR added value to the green foodomics perspective: Advances by machine learning to the holistic view on food and nutrition9
Review of the use of NMR spectroscopy to investigate structure, reactivity, and dynamics of lead soap formation in paintings8
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
Efficient J‐oriented tin basis sets for the correlated calculations of indirect nuclear spin–spin coupling constants8
Monitoring of the sedimentation kinetics of vaccine adjuvants using water proton NMR relaxation8
Measurement of the hydrodynamic radii of PEE‐G dendrons by diffusion spectroscopy on a benchtop NMR spectrometer8
Looking into the dynamics of molecular crystals of ibuprofen and terephthalic acid using 17O and 2H nuclear magnetic resonance analyses8
On the use of radio‐frequency offsets for improving double‐quantum homonuclear dipolar recoupling of half‐integer‐spin quadrupolar nuclei8
Valine derived poly (acetylenes) as versatile chiral lyotropic liquid crystalline alignment media for RDC‐based structure elucidations8
A data‐oriented approach to making new molecules as a student experiment: artificial intelligence‐enabling FAIR publication of NMR data for organic esters8
Simultispin: A versatile graphical user interface for the simulation of solid‐state continuous wave EPR spectra8
Probing short and long‐range interactions in native collagen inside the bone matrix by BioSolids CryoProbe8
Sodium quantitation in soft drinks: A rapid methodology by qNMR7
NMR spectroscopy goes mobile: Using NMR as process analytical technology at the fume hood7
Complete Reduction to Amplitude Frequency Table (CRAFT)—A perspective7
Efficient transfer of DNP‐enhanced 1H magnetization to half‐integer quadrupolar nuclei in solids at moderate spinning rate7
Elucidating structure and dynamics of crystalline α‐zirconium phosphates intercalated with water and methanol by multinuclear solid‐state MAS NMR: A comprehensive NMR approach7
Benchtop nuclear magnetic resonance spectroscopy in forensic chemistry7
Hyperpolarization of common antifungal agents with SABRE7
Effect of the solvent on the conformation of monocrotaline as determined by isotropic and anisotropic NMR parameters7
SMART‐Miner: A convolutional neural network‐based metabolite identification from 1H‐13C HSQC spectra7
Benefits of time‐resolved nonuniform sampling in reaction monitoring: The case of aza‐Michael addition of benzylamine and acrylamide7
A multivariate approach to investigate the NMR CPMG pulse sequence for analysing low MW species in polymers7
A pilot study for fragment identification using 2D NMR and deep learning7
Non‐uniform sampling for NOESY? A case study on spiramycin7
The 13 C chemical shift and the anisotropy effect of the carbene electron-deficient centre: Simple means to characterize the electron distribution of carbenes7
Field‐stepped ultra‐wideline NMR at up to 36 T: On the inequivalence between field and frequency stepping7
The aug‐cc‐pVTZ‐J basis set for the p‐block fourth‐row elements Ga, Ge, As, Se, and Br6
Towards large‐scale steady‐state enhanced nuclear magnetization with in situ detection6
Computational 199Hg NMR6
Software for reconstruction of nonuniformly sampled NMR data6
Calculated and experimental 1H and 13C NMR assignments for cannabicitran6
Dedicated NMR sensor to analyze relaxation and diffusion in liquids and its application to characterize lubricants6
Computational NMR of charged systems6
Low‐field 1H NMR spectroscopy: Factors impacting signal‐to‐noise ratio and experimental time in the context of mixed microstructure polyisoprenes6
Solid state nuclear magnetic resonance studies of hydroxypropylmethylcellulose acetyl succinate polymer, a useful carrier in pharmaceutical solid dispersions6
Direct noninvasive 1H NMR analysis of stream water DOM: Insights into the effects of lyophilization compared with whole water6
Gas‐phase 21Ne NMR studies and the nuclear magnetic dipole moment of neon‐215
Benchtop NMR analysis of piperazine‐based drugs hyperpolarised by SABRE5
13C NMR investigations of molecular order of rod‐like, bent‐core, and thiophene mesogens5
Detection, discrimination and quantification of amphetamine, cathinone and nor‐ephedrine regioisomers using benchtop 1H and 19F nuclear magnetic resonance spectroscopy5
Exploration of continuous‐flow benchtop NMR acquisition parameters and considerations for reaction monitoring5
Investigation of 205 Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE-GGA, YS-PBE0 and mBJ functionals5
Protein resonance assignment by BSH‐CP‐based 3D solid‐state NMR experiments: A practical guide5
Study of the premicellar state in aqueous solutions of sodium dodecyl sulfate by nuclear magnetic resonance diffusion5
CRAFT for NMR lipidomics: Targeting lipid metabolism in leucine‐supplemented tumor‐bearing mice5
Extension and improvement of the methanol‐d4 NMR thermometer calibration5
Benchtop 19F NMR spectroscopy as a practical tool for testing of remedial technologies for the degradation of perfluorooctanoic acid, a persistent organic pollutant5
Correlated ab initio calculations of one‐bond 31P77Se and 31P125Te spin–spin coupling constants in a series of PSe and PTe systems accounting for5
15N hyperpolarisation of the antiprotozoal drug ornidazole by Signal Amplification By Reversible Exchange in aqueous medium5
Prediction of 15N chemical shifts by machine learning5
Simultaneous 15N polarization of several biocompatible substrates in ethanol–water mixtures by signal amplification by reversible exchange (SABRE) method5
Structure elucidation of two new diterpenes from Vietnamese mangrove Ceriops decandra4
Applications of benchtop NMR in the organic chemistry instructional laboratory4
Applicable and cost‐efficient microplastic analysis by quantitative 1H‐NMR spectroscopy using benchtop NMR and NoD methods4
Rapid nuclear magnetic resonance data acquisition with improved resolution and sensitivity for high‐throughput metabolomic analysis4
Separation of quadrupolar and paramagnetic shift interactions with TOP‐STMAS/MQMAS in solid‐state lighting phosphors4
Application of 1,1‐ADEQUATE and DFT to correct 13C misassignments of carbonyl chemical shifts for carbapenem antibiotics4
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 double‐tuned single‐sided planar microcoils for the analysis of small 13C enriched biological samples using 1H‐13C 2D heteronuclear correlation NMR spect4
A DFT/machine‐learning hybrid method for the prediction of 3JHCCH couplings4
In situ 13C solid‐state polarization transfer NMR to follow starch transformations in food4
Cooperativity in alkane‐1,2‐ and 1,3‐polyols: NMR, QTAIM, and IQA study of O─HOH and C─HOH bonding interactions4
High‐throughput screening of argan oil composition and authenticity using benchtop 1H NMR4
Plant‐like cadinane sesquiterpenes from an actinobacterial mangrove endophyte4
Azo‐hydrazone molecular switches: Synthesis and NMR conformational investigation4
Optimised collection of non‐uniformly sampled 2D‐HSQC NMR spectra for use in metabolic flux analysis4
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
Single experiment measurement of residual dipolar couplings in aqueous solution using a biphasic bisperylene imide chromonic liquid crystal4
Full NMR assignment of new acridinyl‐chalcones, pyrazolino‐acridines, and spiro[imidazo[1,5‐b]pyrazole‐4,9′‐acridines]4
A 43Ca nuclear magnetic resonance perspective on octacalcium phosphate and its hybrid derivatives4
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 spectra4
Optimisation of spatially‐encoded diffusion‐ordered NMR spectroscopy for the analysis of mixtures4
Computational simulation of 1H NMR profiles of complex biofluid analyte mixtures at differential operating frequencies: Applications to low‐field benchtop spectra4
Sensitivity of 31P NMR chemical shifts to hydrogen bond geometry and molecular conformation for complexes of phosphinic acids with pyridines4
Contact‐mediated nucleation in melt emulsions investigated by rheo‐nuclear magnetic resonance4
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‐C3
Local atomic and electronic structure in the LiVPO4(F,O) tavorite‐type materials from solid‐state NMR combined with DFT calculations3
Broadband adiabatic inversion cross‐polarization to integer‐spin nuclei with application to deuterium NMR3
Development of 19F‐detected 1,1‐ADEQUATE for the characterization of polyfluorinated and perfluorinated compounds3
Two-dimensional subband Steiglitz-McBride algorithm for automatic analysis of two-dimensional nuclear magnetic resonance data3
High‐resolution multiparametric MRI of contemporary and waterlogged archaeological wood3
On the utility of nonuniformly sampled two‐dimensional NMR spectra in the pharmaceutical industry3
Application of accelerated heteronuclear single quantum coherence experiments to the rapid quantification of monosaccharides and disaccharides in dairy products3
Density functional theory calculations of δ(13C) and δ(1H) chemical shifts and 3J(13COO1H) coupling constants as structur3
Electron spin relaxation time of Ni(II) ion in hexapyrazole zinc(II) dinitrate at 300 K3
Magic‐angle‐spinning‐induced local ordering in polymer electrolytes and its effects on solid‐state diffusion and relaxation NMR measurements3
Taking compact NMR to monitoring real reactions in large‐scale chemical industries—General considerations and learnings from a lab‐scale test case3
Distance measurements to quadrupolar nuclei: Evolution of the rotational echo double resonance technique3
NMR structural characterization from one‐bond 13C13C couplings: Complete assignment of a hydrogen‐poor depsidone3
Solid‐state nuclear magnetic resonance of spin‐9/2 nuclei 115In and 209Bi in functional inorganic complex oxides3
Portable single‐sided NMR measurements at variable temperatures: Implementation of a thermo‐controlled device and application to the heating of bread dough3
NMR study of dyadic and triadic splitting in copoly(arylene)phthalides based on diphenyl oxide and diphenyl sulfide3
Perspective: A potential role for NUS in metabolite‐based in vitro diagnostics3
One‐bond 1J(15N─19F) spin–spin coupling constants of cationic fluorinating reagents: Insights from DFT calculations3
Demystifying NMR spectroscopy: Applications of benchtop spectrometers in the undergraduate teaching laboratory3
Application of aromatic amide‐derived atropisomers as chiral solvating agents for discrimination of optically active mandelic acid derivatives in 1H nuclear magnetic resonance spectroscopy3
Reporting on the first NMReDATA Symposium, 26 September 2019, Porto, Portugal3
Influences of polarizability effect of alkyl group and homoring competition effect of substituents on the NMR spectra of salen‐type Schiff base3
Synthesis and structural elucidation of a phthalide analog using NMR analysis and DFT calculations3
New metabolites produced by Streptomyces badius isolated from Giraffa camelopardalis feces3
Recent advances in the liquid‐phase 6,7Li nuclear magnetic resonance3
Solid‐state NMR spectroscopy as a powerful tool to investigate the location of fluorinated lipids in highly porous hybrid organic–inorganic nanoparticles3
Benchtop NMR spectrometers: Technology, applications, techniques and future perspectives3
In situ solid‐state NMR characterization of pharmaceutical materials: An example of drug‐polymer thermal mixing3
Through‐space 11B–27Al correlation: Influence of the recoupling channel3
Systematical NMR analysis of swainsonine, a mycotoxin from endophytic fungus Alternaria oxytropis3
1 H and 13 C NMR data, occurrence, biosynthesis, and biological activity of Piper amides3
2H SOLCOR: A novel tool for reducing volume variation as a source of error in external standard quantitative NMR3
1H and 13C NMR spectral assignments of nineteen 5‐(3,5‐dimethoxyphenyl)‐3‐(2‐methoxyphenyl)‐2‐pyrazoline derivatives3
Structure elucidation of a new bicoumarin derivative from the leaves of Dysoxylum parasiticum (Osbeck) Kosterm.3
Four‐component relativistic calculations of NMR shielding constants of the transition metal complexes. Part 1: Pentaammines of cobalt, rhodium, and iridium3
Computational NMR of natural products: On the way to super large molecules exemplified with alasmontamine A3
One‐bond 1J(15N,H) coupling constants at sp2‐hybridized nitrogen of Schiff bases, enaminones and similar compounds: A theoretical study3
Everything you wanted to know about phase and reference frequency in one‐ and two‐dimensional NMR spectroscopy3
Nuclear magnetic resonance/magnetic resonance imaging on lubricating greases: Observation of bleeding and aging3
Investigation of the surfactant distribution in oil‐in‐water emulsions during the crystallization of the dispersed phase via nuclear magnetic resonance relaxometry and diffusometry3